Showing NP-Card for Ramoplanin A3 (NP0014156)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:24:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014156 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ramoplanin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ramoplanin A3 is found in Actinoplanes and Streptomyces fungicidicus. It was first documented in 1989 (PMID: 2597278). Based on a literature review very few articles have been published on (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-49-(C-hydroxycarbonimidoyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]-2-{[(2Z,4E)-1-hydroxy-8-methylnona-2,4-dien-1-ylidene]amino}butanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014156 (Ramoplanin A3)
Mrv1652307042107003D
338347 0 0 0 0 999 V2000
17.8564 5.4049 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1593 4.1028 2.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7365 4.4497 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2283 3.0939 3.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5328 1.8173 2.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2547 1.4338 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5850 1.3251 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3113 0.9721 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7535 0.8219 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3889 0.9413 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.9208 -3.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2032 1.0573 -1.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9327 1.1790 -2.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7381 -0.1901 -3.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5903 -0.1960 -3.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1461 0.9715 -4.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0081 -1.2842 -4.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8624 1.5092 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1549 2.3543 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5424 1.0206 -1.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 1.3856 -0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1508 0.3149 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1533 0.6999 1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 -0.9606 0.6989 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -2.2202 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8481 -2.7643 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8741 -2.7294 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1306 -3.2399 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3668 -3.7888 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5931 -4.3246 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3430 -3.8302 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1121 -3.3184 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 -2.3374 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6233 -1.7774 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 -3.0873 -0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 -4.3550 -0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1402 -5.3561 -0.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0849 -5.6696 -2.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8431 -6.2910 -2.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6275 -7.5463 -2.0539 N 0 0 1 0 0 0 0 0 0 0 0 0
5.7640 -4.8155 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -4.1821 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -5.8751 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -6.0442 1.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3754 -6.8626 2.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4685 -8.2295 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 -6.2694 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -6.4717 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -6.7874 3.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -6.5783 2.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -7.5031 1.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -8.6469 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -8.9581 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 -10.0873 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -10.9100 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 -12.0176 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -10.6198 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -9.5015 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 -8.0773 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -7.7437 3.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -8.9330 1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -8.7137 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5815 -8.9468 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -8.0782 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 -8.3656 -3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 -9.5955 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -9.9387 -4.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -10.4908 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -10.1761 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -7.5184 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -6.3984 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -7.4821 1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -8.4728 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5068 -8.9803 2.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2673 -9.7116 3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5207 -9.9375 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -8.1550 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -8.6209 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -7.4992 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -6.1167 0.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2376 -5.6626 2.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2340 -6.3997 2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5723 -6.1381 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5274 -6.7762 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1507 -7.7299 4.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8061 -8.0281 4.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8484 -7.3640 3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 -5.1278 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -5.3445 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 -4.0092 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -2.7820 -0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9308 -3.1339 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7354 -1.9281 0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1871 -2.2682 0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4580 -3.3465 1.1365 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.2130 -1.7359 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7424 -2.1397 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5820 -0.5052 -1.3638 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 0.8188 -0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2912 1.2715 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0996 1.7537 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 2.2085 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8581 2.1621 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1340 2.6070 -2.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0418 3.0926 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7035 4.4671 -0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5382 5.1216 -2.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0577 6.5207 -1.8075 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8762 7.1897 -3.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8035 5.1722 -2.8843 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5116 5.7146 -4.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2848 3.7540 -3.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4069 3.6673 -3.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4369 3.1088 -1.7372 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1557 4.0186 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2973 3.4043 -0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1105 3.3555 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1036 2.6818 1.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.2636 1.2612 1.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.0695 0.5906 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4308 3.4502 1.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3192 4.5954 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7180 3.7615 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3728 2.7114 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5254 4.1724 -0.7175 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8451 4.0701 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 1.6723 -2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7904 1.2414 -2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 1.1755 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7943 0.1697 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 2.3746 1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 3.6692 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8638 4.6569 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4780 4.6309 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8312 4.7125 1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 3.6538 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 2.4633 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 4.6841 -0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 5.8519 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1964 7.0918 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 7.9337 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 9.0666 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 9.3547 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 10.4910 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 8.5168 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 7.3807 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 5.7152 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 4.8920 1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 6.4419 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 6.4694 -0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2653 7.7857 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 8.2636 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.5739 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 9.2708 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9404 9.3789 1.9417 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3525 10.1314 1.6098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0236 11.5416 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 10.1556 2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 8.9329 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 9.7521 2.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 7.8864 0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 6.4633 0.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7757 5.8912 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 5.7545 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 6.3444 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 4.5603 -0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 4.2385 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9835 5.3292 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 5.1921 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 6.2290 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7149 7.4290 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 8.4435 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7280 7.5636 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6003 9.0291 -1.7297 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 6.5097 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 2.9770 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 2.4451 0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 2.3774 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4120 2.2201 -0.9687 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7468 1.5954 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 1.3683 -3.3902 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 1.2154 -1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5555 5.2042 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1065 6.1785 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 5.7100 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7214 3.6487 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6637 5.5414 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3623 3.8807 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0673 4.3107 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7097 3.4780 4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2886 2.8569 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6313 1.0507 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4595 2.0068 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2979 1.2431 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.5400 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4205 0.8081 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5122 0.5557 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0415 1.0529 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1535 1.9122 -3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5967 -0.6208 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4627 -0.8722 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4578 1.9597 -4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4927 0.9268 -5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2430 0.3319 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 2.1220 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -1.0838 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1736 -3.0171 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7717 -2.3179 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9476 -3.2114 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8246 -5.3078 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5051 -4.2651 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3282 -3.3481 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 -2.6574 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4951 -4.1643 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -6.3529 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1891 -5.1130 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9733 -6.3342 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2895 -4.7374 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 -5.6707 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 -6.5615 -3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -8.2428 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 -7.8982 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8148 -6.6675 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -4.9895 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 -6.9799 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8264 -8.2154 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5332 -8.4286 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0335 -8.9386 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3017 -6.9906 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -5.7918 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -6.9119 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 -8.3216 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -10.2236 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -12.8666 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -11.2556 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -9.2480 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -9.8919 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 -9.5766 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -7.1385 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 -7.6238 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -10.7930 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -11.4357 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -10.8939 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -6.6054 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 -9.3753 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -8.1612 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 -10.5627 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 -8.9836 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 -10.0918 4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 -10.6249 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5279 -8.1725 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 -6.0537 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 -4.5915 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -5.5602 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8837 -5.3930 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6047 -6.5814 3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8848 -8.2478 5.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5260 -8.7681 5.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -7.6564 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6479 -4.0029 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 -2.4797 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3017 -3.4531 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1552 -3.9436 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5406 -1.0609 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3439 -1.6995 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7004 -1.3514 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5387 -2.3866 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9470 -3.2495 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4235 -4.2734 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 -0.5377 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 1.5123 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7621 1.7883 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0108 2.5784 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9554 2.5997 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7584 4.6526 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0979 6.5345 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8280 7.1088 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2684 6.6236 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5769 5.8163 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5227 5.0292 -4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4113 3.2266 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8939 2.8310 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8640 2.1142 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3364 2.3839 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8746 2.6792 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0436 0.7281 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5940 1.1466 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2200 -0.3747 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2150 2.7734 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6830 4.4027 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4289 4.6573 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.3219 2.9510 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2684 5.2730 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8103 4.1568 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3894 1.6260 -3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1384 0.8489 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8703 2.3418 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 4.0580 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 5.7265 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6043 4.5070 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3442 5.6004 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 3.8055 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4317 5.1506 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 4.5829 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 6.1229 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 7.6950 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 9.7539 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2065 10.7036 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 8.7025 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 6.7277 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 6.9994 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 5.8128 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 5.9060 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 8.7185 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 10.3950 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 8.3715 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 9.9371 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 9.6201 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 12.1803 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 11.9063 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 11.5505 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 11.0379 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 10.3145 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 9.2457 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 8.2019 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 6.2978 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 6.4100 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 4.8076 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 6.0957 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 3.7340 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3033 3.9622 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0753 4.2934 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6442 6.1502 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 9.3089 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 6.6333 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 3.1955 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 2.1868 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5365 0.4505 -3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
25 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
62 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
80 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
91 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
107110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
118121 1 0 0 0 0
121122 1 0 0 0 0
121123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
125126 1 0 0 0 0
103127 1 0 0 0 0
127128 2 0 0 0 0
99129 1 0 0 0 0
129130 2 0 0 0 0
129131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
133135 1 0 0 0 0
132136 1 0 0 0 0
136137 2 0 0 0 0
136138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 2 0 0 0 0
141142 1 0 0 0 0
142143 2 0 0 0 0
143144 1 0 0 0 0
143145 1 0 0 0 0
145146 2 0 0 0 0
139147 1 0 0 0 0
147148 2 0 0 0 0
147149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 2 0 0 0 0
151153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
156158 1 0 0 0 0
154159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
162164 1 0 0 0 0
164165 2 0 0 0 0
164166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 2 0 0 0 0
169170 1 0 0 0 0
170171 2 0 0 0 0
171172 1 0 0 0 0
171173 1 0 0 0 0
173174 1 0 0 0 0
173175 2 0 0 0 0
167176 1 0 0 0 0
176177 2 0 0 0 0
176178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
180182 2 0 0 0 0
179 21 1 0 0 0 0
32 26 1 0 0 0 0
58 52 1 0 0 0 0
69 63 1 0 0 0 0
87 82 1 0 0 0 0
128100 1 0 0 0 0
146140 1 0 0 0 0
175168 1 0 0 0 0
114105 1 0 0 0 0
125116 1 0 0 0 0
1183 1 0 0 0 0
1184 1 0 0 0 0
1185 1 0 0 0 0
2186 1 6 0 0 0
3187 1 0 0 0 0
3188 1 0 0 0 0
3189 1 0 0 0 0
4190 1 0 0 0 0
4191 1 0 0 0 0
5192 1 0 0 0 0
5193 1 0 0 0 0
6194 1 0 0 0 0
7195 1 0 0 0 0
8196 1 0 0 0 0
9197 1 0 0 0 0
12198 1 0 0 0 0
13199 1 6 0 0 0
14200 1 0 0 0 0
14201 1 0 0 0 0
16202 1 0 0 0 0
16203 1 0 0 0 0
20204 1 0 0 0 0
21205 1 1 0 0 0
24206 1 0 0 0 0
25207 1 1 0 0 0
27208 1 0 0 0 0
28209 1 0 0 0 0
30210 1 0 0 0 0
31211 1 0 0 0 0
32212 1 0 0 0 0
35213 1 0 0 0 0
36214 1 1 0 0 0
37215 1 0 0 0 0
37216 1 0 0 0 0
38217 1 0 0 0 0
38218 1 0 0 0 0
39219 1 0 0 0 0
39220 1 0 0 0 0
40221 1 0 0 0 0
40222 1 0 0 0 0
43223 1 0 0 0 0
44224 1 1 0 0 0
45225 1 1 0 0 0
46226 1 0 0 0 0
46227 1 0 0 0 0
46228 1 0 0 0 0
47229 1 0 0 0 0
50230 1 0 0 0 0
51231 1 6 0 0 0
53232 1 0 0 0 0
54233 1 0 0 0 0
56234 1 0 0 0 0
57235 1 0 0 0 0
58236 1 0 0 0 0
61237 1 0 0 0 0
62238 1 1 0 0 0
64239 1 0 0 0 0
65240 1 0 0 0 0
67241 1 0 0 0 0
68242 1 0 0 0 0
69243 1 0 0 0 0
72244 1 0 0 0 0
73245 1 6 0 0 0
74246 1 1 0 0 0
75247 1 0 0 0 0
75248 1 0 0 0 0
75249 1 0 0 0 0
76250 1 0 0 0 0
79251 1 0 0 0 0
80252 1 6 0 0 0
81253 1 0 0 0 0
81254 1 0 0 0 0
83255 1 0 0 0 0
84256 1 0 0 0 0
85257 1 0 0 0 0
86258 1 0 0 0 0
87259 1 0 0 0 0
90260 1 0 0 0 0
91261 1 1 0 0 0
92262 1 0 0 0 0
92263 1 0 0 0 0
93264 1 0 0 0 0
93265 1 0 0 0 0
94266 1 0 0 0 0
94267 1 0 0 0 0
95268 1 0 0 0 0
95269 1 0 0 0 0
98270 1 0 0 0 0
99271 1 6 0 0 0
101272 1 0 0 0 0
102273 1 0 0 0 0
105274 1 1 0 0 0
107275 1 6 0 0 0
108276 1 0 0 0 0
108277 1 0 0 0 0
109278 1 0 0 0 0
110279 1 1 0 0 0
111280 1 0 0 0 0
112281 1 6 0 0 0
113282 1 0 0 0 0
114283 1 6 0 0 0
116284 1 6 0 0 0
118285 1 1 0 0 0
119286 1 0 0 0 0
119287 1 0 0 0 0
120288 1 0 0 0 0
121289 1 1 0 0 0
122290 1 0 0 0 0
123291 1 1 0 0 0
124292 1 0 0 0 0
125293 1 1 0 0 0
126294 1 0 0 0 0
127295 1 0 0 0 0
128296 1 0 0 0 0
131297 1 0 0 0 0
132298 1 1 0 0 0
133299 1 6 0 0 0
134300 1 0 0 0 0
134301 1 0 0 0 0
134302 1 0 0 0 0
135303 1 0 0 0 0
138304 1 0 0 0 0
139305 1 6 0 0 0
141306 1 0 0 0 0
142307 1 0 0 0 0
144308 1 0 0 0 0
145309 1 0 0 0 0
146310 1 0 0 0 0
149311 1 0 0 0 0
150312 1 0 0 0 0
150313 1 0 0 0 0
153314 1 0 0 0 0
154315 1 6 0 0 0
155316 1 0 0 0 0
155317 1 0 0 0 0
156318 1 6 0 0 0
157319 1 0 0 0 0
157320 1 0 0 0 0
157321 1 0 0 0 0
158322 1 0 0 0 0
158323 1 0 0 0 0
158324 1 0 0 0 0
161325 1 0 0 0 0
162326 1 1 0 0 0
163327 1 0 0 0 0
163328 1 0 0 0 0
163329 1 0 0 0 0
166330 1 0 0 0 0
167331 1 6 0 0 0
169332 1 0 0 0 0
170333 1 0 0 0 0
172334 1 0 0 0 0
175335 1 0 0 0 0
179336 1 6 0 0 0
181337 1 0 0 0 0
181338 1 0 0 0 0
M END
3D MOL for NP0014156 (Ramoplanin A3)
RDKit 3D
338347 0 0 0 0 0 0 0 0999 V2000
17.8564 5.4049 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1593 4.1028 2.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7365 4.4497 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2283 3.0939 3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5328 1.8173 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2547 1.4338 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5850 1.3251 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3113 0.9721 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7535 0.8219 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3889 0.9413 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.9208 -3.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2032 1.0573 -1.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9327 1.1790 -2.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7381 -0.1901 -3.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5903 -0.1960 -3.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1461 0.9715 -4.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0081 -1.2842 -4.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8624 1.5092 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1549 2.3543 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5424 1.0206 -1.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 1.3856 -0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1508 0.3149 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1533 0.6999 1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 -0.9606 0.6989 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -2.2202 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8481 -2.7643 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8741 -2.7294 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1306 -3.2399 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3668 -3.7888 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5931 -4.3246 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3430 -3.8302 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1121 -3.3184 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 -2.3374 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6233 -1.7774 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 -3.0873 -0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 -4.3550 -0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1402 -5.3561 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0849 -5.6696 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8431 -6.2910 -2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6275 -7.5463 -2.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 -4.8155 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -4.1821 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -5.8751 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -6.0442 1.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3754 -6.8626 2.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4685 -8.2295 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 -6.2694 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -6.4717 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -6.7874 3.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -6.5783 2.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -7.5031 1.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -8.6469 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -8.9581 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 -10.0873 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -10.9100 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 -12.0176 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -10.6198 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -9.5015 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 -8.0773 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -7.7437 3.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -8.9330 1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -8.7137 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5815 -8.9468 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -8.0782 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 -8.3656 -3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 -9.5955 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -9.9387 -4.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -10.4908 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -10.1761 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -7.5184 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -6.3984 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -7.4821 1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -8.4728 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5068 -8.9803 2.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2673 -9.7116 3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5207 -9.9375 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -8.1550 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -8.6209 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -7.4992 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -6.1167 0.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2376 -5.6626 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2340 -6.3997 2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5723 -6.1381 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5274 -6.7762 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1507 -7.7299 4.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8061 -8.0281 4.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8484 -7.3640 3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 -5.1278 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -5.3445 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 -4.0092 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -2.7820 -0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9308 -3.1339 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7354 -1.9281 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1871 -2.2682 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4580 -3.3465 1.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2130 -1.7359 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7424 -2.1397 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5820 -0.5052 -1.3638 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 0.8188 -0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2912 1.2715 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0996 1.7537 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 2.2085 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8581 2.1621 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1340 2.6070 -2.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0418 3.0926 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7035 4.4671 -0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5382 5.1216 -2.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0577 6.5207 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8762 7.1897 -3.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8035 5.1722 -2.8843 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5116 5.7146 -4.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2848 3.7540 -3.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4069 3.6673 -3.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4369 3.1088 -1.7372 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1557 4.0186 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2973 3.4043 -0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1105 3.3555 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1036 2.6818 1.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.2636 1.2612 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0695 0.5906 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4308 3.4502 1.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3192 4.5954 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7180 3.7615 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3728 2.7114 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5254 4.1724 -0.7175 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8451 4.0701 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 1.6723 -2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7904 1.2414 -2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 1.1755 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7943 0.1697 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 2.3746 1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 3.6692 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8638 4.6569 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4780 4.6309 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8312 4.7125 1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 3.6538 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 2.4633 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 4.6841 -0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 5.8519 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1964 7.0918 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 7.9337 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 9.0666 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 9.3547 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 10.4910 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 8.5168 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 7.3807 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 5.7152 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 4.8920 1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 6.4419 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 6.4694 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 7.7857 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 8.2636 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.5739 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 9.2708 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9404 9.3789 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 10.1314 1.6098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0236 11.5416 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 10.1556 2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 8.9329 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 9.7521 2.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 7.8864 0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 6.4633 0.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7757 5.8912 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 5.7545 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 6.3444 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 4.5603 -0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 4.2385 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9835 5.3292 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 5.1921 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 6.2290 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7149 7.4290 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 8.4435 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7280 7.5636 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6003 9.0291 -1.7297 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 6.5097 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 2.9770 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 2.4451 0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 2.3774 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4120 2.2201 -0.9687 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7468 1.5954 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 1.3683 -3.3902 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 1.2154 -1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5555 5.2042 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1065 6.1785 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 5.7100 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7214 3.6487 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6637 5.5414 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3623 3.8807 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0673 4.3107 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7097 3.4780 4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2886 2.8569 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6313 1.0507 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4595 2.0068 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2979 1.2431 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.5400 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4205 0.8081 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5122 0.5557 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0415 1.0529 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1535 1.9122 -3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5967 -0.6208 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4627 -0.8722 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4578 1.9597 -4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4927 0.9268 -5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2430 0.3319 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 2.1220 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -1.0838 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1736 -3.0171 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7717 -2.3179 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9476 -3.2114 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8246 -5.3078 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5051 -4.2651 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3282 -3.3481 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 -2.6574 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4951 -4.1643 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -6.3529 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1891 -5.1130 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9733 -6.3342 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2895 -4.7374 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 -5.6707 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 -6.5615 -3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -8.2428 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 -7.8982 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8148 -6.6675 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -4.9895 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 -6.9799 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8264 -8.2154 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5332 -8.4286 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0335 -8.9386 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3017 -6.9906 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -5.7918 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -6.9119 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 -8.3216 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -10.2236 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -12.8666 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -11.2556 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -9.2480 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -9.8919 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 -9.5766 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -7.1385 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 -7.6238 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -10.7930 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -11.4357 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -10.8939 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -6.6054 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 -9.3753 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -8.1612 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 -10.5627 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 -8.9836 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 -10.0918 4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 -10.6249 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5279 -8.1725 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 -6.0537 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 -4.5915 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -5.5602 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8837 -5.3930 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6047 -6.5814 3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8848 -8.2478 5.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5260 -8.7681 5.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -7.6564 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6479 -4.0029 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 -2.4797 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3017 -3.4531 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1552 -3.9436 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5406 -1.0609 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3439 -1.6995 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7004 -1.3514 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5387 -2.3866 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9470 -3.2495 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4235 -4.2734 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 -0.5377 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 1.5123 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7621 1.7883 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0108 2.5784 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9554 2.5997 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7584 4.6526 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0979 6.5345 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8280 7.1088 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2684 6.6236 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5769 5.8163 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5227 5.0292 -4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4113 3.2266 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8939 2.8310 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8640 2.1142 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3364 2.3839 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8746 2.6792 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0436 0.7281 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5940 1.1466 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2200 -0.3747 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2150 2.7734 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6830 4.4027 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4289 4.6573 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.3219 2.9510 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2684 5.2730 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8103 4.1568 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3894 1.6260 -3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1384 0.8489 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8703 2.3418 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 4.0580 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 5.7265 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6043 4.5070 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3442 5.6004 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 3.8055 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4317 5.1506 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 4.5829 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 6.1229 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 7.6950 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 9.7539 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2065 10.7036 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 8.7025 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 6.7277 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 6.9994 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 5.8128 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 5.9060 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 8.7185 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 10.3950 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 8.3715 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 9.9371 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 9.6201 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 12.1803 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 11.9063 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 11.5505 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 11.0379 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 10.3145 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 9.2457 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 8.2019 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 6.2978 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 6.4100 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 4.8076 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 6.0957 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 3.7340 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3033 3.9622 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0753 4.2934 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6442 6.1502 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 9.3089 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 6.6333 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 3.1955 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 2.1868 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5365 0.4505 -3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
13 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
25 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
36 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 2 0
51 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 68 1 0
68 69 2 0
62 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
73 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
80 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
91 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 2 0
101102 1 0
102103 2 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
107110 1 0
110111 1 0
110112 1 0
112113 1 0
112114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
118121 1 0
121122 1 0
121123 1 0
123124 1 0
123125 1 0
125126 1 0
103127 1 0
127128 2 0
99129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
133134 1 0
133135 1 0
132136 1 0
136137 2 0
136138 1 0
138139 1 0
139140 1 0
140141 2 0
141142 1 0
142143 2 0
143144 1 0
143145 1 0
145146 2 0
139147 1 0
147148 2 0
147149 1 0
149150 1 0
150151 1 0
151152 2 0
151153 1 0
153154 1 0
154155 1 0
155156 1 0
156157 1 0
156158 1 0
154159 1 0
159160 2 0
159161 1 0
161162 1 0
162163 1 0
162164 1 0
164165 2 0
164166 1 0
166167 1 0
167168 1 0
168169 2 0
169170 1 0
170171 2 0
171172 1 0
171173 1 0
173174 1 0
173175 2 0
167176 1 0
176177 2 0
176178 1 0
178179 1 0
179180 1 0
180181 1 0
180182 2 0
179 21 1 0
32 26 1 0
58 52 1 0
69 63 1 0
87 82 1 0
128100 1 0
146140 1 0
175168 1 0
114105 1 0
125116 1 0
1183 1 0
1184 1 0
1185 1 0
2186 1 6
3187 1 0
3188 1 0
3189 1 0
4190 1 0
4191 1 0
5192 1 0
5193 1 0
6194 1 0
7195 1 0
8196 1 0
9197 1 0
12198 1 0
13199 1 6
14200 1 0
14201 1 0
16202 1 0
16203 1 0
20204 1 0
21205 1 1
24206 1 0
25207 1 1
27208 1 0
28209 1 0
30210 1 0
31211 1 0
32212 1 0
35213 1 0
36214 1 1
37215 1 0
37216 1 0
38217 1 0
38218 1 0
39219 1 0
39220 1 0
40221 1 0
40222 1 0
43223 1 0
44224 1 1
45225 1 1
46226 1 0
46227 1 0
46228 1 0
47229 1 0
50230 1 0
51231 1 6
53232 1 0
54233 1 0
56234 1 0
57235 1 0
58236 1 0
61237 1 0
62238 1 1
64239 1 0
65240 1 0
67241 1 0
68242 1 0
69243 1 0
72244 1 0
73245 1 6
74246 1 1
75247 1 0
75248 1 0
75249 1 0
76250 1 0
79251 1 0
80252 1 6
81253 1 0
81254 1 0
83255 1 0
84256 1 0
85257 1 0
86258 1 0
87259 1 0
90260 1 0
91261 1 1
92262 1 0
92263 1 0
93264 1 0
93265 1 0
94266 1 0
94267 1 0
95268 1 0
95269 1 0
98270 1 0
99271 1 6
101272 1 0
102273 1 0
105274 1 1
107275 1 6
108276 1 0
108277 1 0
109278 1 0
110279 1 1
111280 1 0
112281 1 6
113282 1 0
114283 1 6
116284 1 6
118285 1 1
119286 1 0
119287 1 0
120288 1 0
121289 1 1
122290 1 0
123291 1 1
124292 1 0
125293 1 1
126294 1 0
127295 1 0
128296 1 0
131297 1 0
132298 1 1
133299 1 6
134300 1 0
134301 1 0
134302 1 0
135303 1 0
138304 1 0
139305 1 6
141306 1 0
142307 1 0
144308 1 0
145309 1 0
146310 1 0
149311 1 0
150312 1 0
150313 1 0
153314 1 0
154315 1 6
155316 1 0
155317 1 0
156318 1 6
157319 1 0
157320 1 0
157321 1 0
158322 1 0
158323 1 0
158324 1 0
161325 1 0
162326 1 1
163327 1 0
163328 1 0
163329 1 0
166330 1 0
167331 1 6
169332 1 0
170333 1 0
172334 1 0
175335 1 0
179336 1 6
181337 1 0
181338 1 0
M END
3D SDF for NP0014156 (Ramoplanin A3)
Mrv1652307042107003D
338347 0 0 0 0 999 V2000
17.8564 5.4049 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1593 4.1028 2.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7365 4.4497 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2283 3.0939 3.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5328 1.8173 2.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2547 1.4338 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5850 1.3251 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3113 0.9721 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7535 0.8219 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3889 0.9413 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.9208 -3.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2032 1.0573 -1.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9327 1.1790 -2.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7381 -0.1901 -3.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5903 -0.1960 -3.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1461 0.9715 -4.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0081 -1.2842 -4.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8624 1.5092 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1549 2.3543 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5424 1.0206 -1.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 1.3856 -0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1508 0.3149 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1533 0.6999 1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 -0.9606 0.6989 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -2.2202 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8481 -2.7643 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8741 -2.7294 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1306 -3.2399 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3668 -3.7888 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5931 -4.3246 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3430 -3.8302 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1121 -3.3184 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 -2.3374 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6233 -1.7774 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 -3.0873 -0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 -4.3550 -0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1402 -5.3561 -0.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0849 -5.6696 -2.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8431 -6.2910 -2.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6275 -7.5463 -2.0539 N 0 0 1 0 0 0 0 0 0 0 0 0
5.7640 -4.8155 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -4.1821 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -5.8751 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -6.0442 1.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3754 -6.8626 2.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4685 -8.2295 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 -6.2694 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -6.4717 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -6.7874 3.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -6.5783 2.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -7.5031 1.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -8.6469 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -8.9581 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 -10.0873 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -10.9100 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 -12.0176 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -10.6198 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -9.5015 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 -8.0773 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -7.7437 3.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -8.9330 1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -8.7137 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5815 -8.9468 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -8.0782 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 -8.3656 -3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 -9.5955 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -9.9387 -4.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -10.4908 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -10.1761 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -7.5184 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -6.3984 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -7.4821 1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -8.4728 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5068 -8.9803 2.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2673 -9.7116 3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5207 -9.9375 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -8.1550 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -8.6209 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -7.4992 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -6.1167 0.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2376 -5.6626 2.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2340 -6.3997 2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5723 -6.1381 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5274 -6.7762 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1507 -7.7299 4.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8061 -8.0281 4.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8484 -7.3640 3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 -5.1278 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -5.3445 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 -4.0092 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -2.7820 -0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9308 -3.1339 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7354 -1.9281 0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1871 -2.2682 0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4580 -3.3465 1.1365 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.2130 -1.7359 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7424 -2.1397 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5820 -0.5052 -1.3638 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 0.8188 -0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2912 1.2715 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0996 1.7537 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 2.2085 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8581 2.1621 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1340 2.6070 -2.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0418 3.0926 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7035 4.4671 -0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5382 5.1216 -2.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0577 6.5207 -1.8075 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8762 7.1897 -3.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8035 5.1722 -2.8843 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5116 5.7146 -4.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2848 3.7540 -3.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4069 3.6673 -3.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4369 3.1088 -1.7372 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1557 4.0186 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2973 3.4043 -0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1105 3.3555 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1036 2.6818 1.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.2636 1.2612 1.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.0695 0.5906 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4308 3.4502 1.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3192 4.5954 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7180 3.7615 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3728 2.7114 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5254 4.1724 -0.7175 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8451 4.0701 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 1.6723 -2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7904 1.2414 -2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 1.1755 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7943 0.1697 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 2.3746 1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 3.6692 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8638 4.6569 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4780 4.6309 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8312 4.7125 1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 3.6538 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 2.4633 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 4.6841 -0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 5.8519 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1964 7.0918 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 7.9337 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 9.0666 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 9.3547 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 10.4910 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 8.5168 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 7.3807 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 5.7152 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 4.8920 1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 6.4419 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 6.4694 -0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2653 7.7857 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 8.2636 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.5739 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 9.2708 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9404 9.3789 1.9417 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3525 10.1314 1.6098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0236 11.5416 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 10.1556 2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 8.9329 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 9.7521 2.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 7.8864 0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 6.4633 0.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7757 5.8912 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 5.7545 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 6.3444 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 4.5603 -0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 4.2385 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9835 5.3292 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 5.1921 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 6.2290 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7149 7.4290 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 8.4435 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7280 7.5636 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6003 9.0291 -1.7297 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 6.5097 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 2.9770 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 2.4451 0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 2.3774 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4120 2.2201 -0.9687 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7468 1.5954 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 1.3683 -3.3902 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 1.2154 -1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5555 5.2042 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1065 6.1785 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 5.7100 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7214 3.6487 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6637 5.5414 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3623 3.8807 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0673 4.3107 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7097 3.4780 4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2886 2.8569 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6313 1.0507 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4595 2.0068 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2979 1.2431 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.5400 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4205 0.8081 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5122 0.5557 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0415 1.0529 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1535 1.9122 -3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5967 -0.6208 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4627 -0.8722 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4578 1.9597 -4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4927 0.9268 -5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2430 0.3319 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 2.1220 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -1.0838 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1736 -3.0171 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7717 -2.3179 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9476 -3.2114 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8246 -5.3078 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5051 -4.2651 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3282 -3.3481 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 -2.6574 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4951 -4.1643 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -6.3529 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1891 -5.1130 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9733 -6.3342 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2895 -4.7374 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 -5.6707 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 -6.5615 -3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -8.2428 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 -7.8982 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8148 -6.6675 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -4.9895 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 -6.9799 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8264 -8.2154 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5332 -8.4286 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0335 -8.9386 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3017 -6.9906 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -5.7918 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -6.9119 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 -8.3216 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -10.2236 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -12.8666 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -11.2556 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -9.2480 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -9.8919 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 -9.5766 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -7.1385 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 -7.6238 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -10.7930 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -11.4357 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -10.8939 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -6.6054 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 -9.3753 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -8.1612 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 -10.5627 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 -8.9836 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 -10.0918 4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 -10.6249 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5279 -8.1725 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 -6.0537 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 -4.5915 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -5.5602 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8837 -5.3930 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6047 -6.5814 3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8848 -8.2478 5.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5260 -8.7681 5.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -7.6564 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6479 -4.0029 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 -2.4797 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3017 -3.4531 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1552 -3.9436 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5406 -1.0609 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3439 -1.6995 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7004 -1.3514 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5387 -2.3866 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9470 -3.2495 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4235 -4.2734 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 -0.5377 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 1.5123 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7621 1.7883 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0108 2.5784 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9554 2.5997 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7584 4.6526 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0979 6.5345 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8280 7.1088 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2684 6.6236 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5769 5.8163 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5227 5.0292 -4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4113 3.2266 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8939 2.8310 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8640 2.1142 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3364 2.3839 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8746 2.6792 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0436 0.7281 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5940 1.1466 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2200 -0.3747 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2150 2.7734 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6830 4.4027 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4289 4.6573 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.3219 2.9510 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2684 5.2730 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8103 4.1568 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3894 1.6260 -3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1384 0.8489 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8703 2.3418 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 4.0580 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 5.7265 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6043 4.5070 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3442 5.6004 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 3.8055 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4317 5.1506 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 4.5829 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 6.1229 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 7.6950 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 9.7539 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2065 10.7036 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 8.7025 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 6.7277 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 6.9994 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 5.8128 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 5.9060 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 8.7185 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 10.3950 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 8.3715 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 9.9371 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 9.6201 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 12.1803 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 11.9063 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 11.5505 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 11.0379 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 10.3145 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 9.2457 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 8.2019 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 6.2978 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 6.4100 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 4.8076 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 6.0957 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 3.7340 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3033 3.9622 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0753 4.2934 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6442 6.1502 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 9.3089 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 6.6333 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 3.1955 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 2.1868 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5365 0.4505 -3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
25 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
62 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
80 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
91 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
107110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
118121 1 0 0 0 0
121122 1 0 0 0 0
121123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
125126 1 0 0 0 0
103127 1 0 0 0 0
127128 2 0 0 0 0
99129 1 0 0 0 0
129130 2 0 0 0 0
129131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
133135 1 0 0 0 0
132136 1 0 0 0 0
136137 2 0 0 0 0
136138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 2 0 0 0 0
141142 1 0 0 0 0
142143 2 0 0 0 0
143144 1 0 0 0 0
143145 1 0 0 0 0
145146 2 0 0 0 0
139147 1 0 0 0 0
147148 2 0 0 0 0
147149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 2 0 0 0 0
151153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
156158 1 0 0 0 0
154159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
162164 1 0 0 0 0
164165 2 0 0 0 0
164166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 2 0 0 0 0
169170 1 0 0 0 0
170171 2 0 0 0 0
171172 1 0 0 0 0
171173 1 0 0 0 0
173174 1 0 0 0 0
173175 2 0 0 0 0
167176 1 0 0 0 0
176177 2 0 0 0 0
176178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
180182 2 0 0 0 0
179 21 1 0 0 0 0
32 26 1 0 0 0 0
58 52 1 0 0 0 0
69 63 1 0 0 0 0
87 82 1 0 0 0 0
128100 1 0 0 0 0
146140 1 0 0 0 0
175168 1 0 0 0 0
114105 1 0 0 0 0
125116 1 0 0 0 0
1183 1 0 0 0 0
1184 1 0 0 0 0
1185 1 0 0 0 0
2186 1 6 0 0 0
3187 1 0 0 0 0
3188 1 0 0 0 0
3189 1 0 0 0 0
4190 1 0 0 0 0
4191 1 0 0 0 0
5192 1 0 0 0 0
5193 1 0 0 0 0
6194 1 0 0 0 0
7195 1 0 0 0 0
8196 1 0 0 0 0
9197 1 0 0 0 0
12198 1 0 0 0 0
13199 1 6 0 0 0
14200 1 0 0 0 0
14201 1 0 0 0 0
16202 1 0 0 0 0
16203 1 0 0 0 0
20204 1 0 0 0 0
21205 1 1 0 0 0
24206 1 0 0 0 0
25207 1 1 0 0 0
27208 1 0 0 0 0
28209 1 0 0 0 0
30210 1 0 0 0 0
31211 1 0 0 0 0
32212 1 0 0 0 0
35213 1 0 0 0 0
36214 1 1 0 0 0
37215 1 0 0 0 0
37216 1 0 0 0 0
38217 1 0 0 0 0
38218 1 0 0 0 0
39219 1 0 0 0 0
39220 1 0 0 0 0
40221 1 0 0 0 0
40222 1 0 0 0 0
43223 1 0 0 0 0
44224 1 1 0 0 0
45225 1 1 0 0 0
46226 1 0 0 0 0
46227 1 0 0 0 0
46228 1 0 0 0 0
47229 1 0 0 0 0
50230 1 0 0 0 0
51231 1 6 0 0 0
53232 1 0 0 0 0
54233 1 0 0 0 0
56234 1 0 0 0 0
57235 1 0 0 0 0
58236 1 0 0 0 0
61237 1 0 0 0 0
62238 1 1 0 0 0
64239 1 0 0 0 0
65240 1 0 0 0 0
67241 1 0 0 0 0
68242 1 0 0 0 0
69243 1 0 0 0 0
72244 1 0 0 0 0
73245 1 6 0 0 0
74246 1 1 0 0 0
75247 1 0 0 0 0
75248 1 0 0 0 0
75249 1 0 0 0 0
76250 1 0 0 0 0
79251 1 0 0 0 0
80252 1 6 0 0 0
81253 1 0 0 0 0
81254 1 0 0 0 0
83255 1 0 0 0 0
84256 1 0 0 0 0
85257 1 0 0 0 0
86258 1 0 0 0 0
87259 1 0 0 0 0
90260 1 0 0 0 0
91261 1 1 0 0 0
92262 1 0 0 0 0
92263 1 0 0 0 0
93264 1 0 0 0 0
93265 1 0 0 0 0
94266 1 0 0 0 0
94267 1 0 0 0 0
95268 1 0 0 0 0
95269 1 0 0 0 0
98270 1 0 0 0 0
99271 1 6 0 0 0
101272 1 0 0 0 0
102273 1 0 0 0 0
105274 1 1 0 0 0
107275 1 6 0 0 0
108276 1 0 0 0 0
108277 1 0 0 0 0
109278 1 0 0 0 0
110279 1 1 0 0 0
111280 1 0 0 0 0
112281 1 6 0 0 0
113282 1 0 0 0 0
114283 1 6 0 0 0
116284 1 6 0 0 0
118285 1 1 0 0 0
119286 1 0 0 0 0
119287 1 0 0 0 0
120288 1 0 0 0 0
121289 1 1 0 0 0
122290 1 0 0 0 0
123291 1 1 0 0 0
124292 1 0 0 0 0
125293 1 1 0 0 0
126294 1 0 0 0 0
127295 1 0 0 0 0
128296 1 0 0 0 0
131297 1 0 0 0 0
132298 1 1 0 0 0
133299 1 6 0 0 0
134300 1 0 0 0 0
134301 1 0 0 0 0
134302 1 0 0 0 0
135303 1 0 0 0 0
138304 1 0 0 0 0
139305 1 6 0 0 0
141306 1 0 0 0 0
142307 1 0 0 0 0
144308 1 0 0 0 0
145309 1 0 0 0 0
146310 1 0 0 0 0
149311 1 0 0 0 0
150312 1 0 0 0 0
150313 1 0 0 0 0
153314 1 0 0 0 0
154315 1 6 0 0 0
155316 1 0 0 0 0
155317 1 0 0 0 0
156318 1 6 0 0 0
157319 1 0 0 0 0
157320 1 0 0 0 0
157321 1 0 0 0 0
158322 1 0 0 0 0
158323 1 0 0 0 0
158324 1 0 0 0 0
161325 1 0 0 0 0
162326 1 1 0 0 0
163327 1 0 0 0 0
163328 1 0 0 0 0
163329 1 0 0 0 0
166330 1 0 0 0 0
167331 1 6 0 0 0
169332 1 0 0 0 0
170333 1 0 0 0 0
172334 1 0 0 0 0
175335 1 0 0 0 0
179336 1 6 0 0 0
181337 1 0 0 0 0
181338 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014156
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C(=O)N([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C120H156ClN21O40/c1-55(2)18-12-9-10-15-23-83(154)128-78(51-82(124)153)108(167)142-94-100(102(125)161)181-118(177)93(67-34-45-79(152)73(121)50-67)141-103(162)57(5)127-106(165)76(48-56(3)4)129-84(155)52-126-109(168)88(62-24-35-68(148)36-25-62)137-112(171)87(60(8)147)135-114(173)90(66-32-43-72(44-33-66)178-120-101(98(159)96(157)81(54-144)180-120)182-119-99(160)97(158)95(156)80(53-143)179-119)136-105(164)74(21-16-46-122)130-107(166)77(49-61-19-13-11-14-20-61)132-110(169)85(58(6)145)134-115(174)91(64-28-39-70(150)40-29-64)139-116(175)92(65-30-41-71(151)42-31-65)138-111(170)86(59(7)146)133-104(163)75(22-17-47-123)131-113(172)89(140-117(94)176)63-26-37-69(149)38-27-63/h9-11,13-15,19-20,23-45,50,55-60,74-78,80-81,85-101,119-120,143-152,156-160H,12,16-18,21-22,46-49,51-54,122-123H2,1-8H3,(H2,124,153)(H2,125,161)(H,126,168)(H,127,165)(H,128,154)(H,129,155)(H,130,166)(H,131,172)(H,132,169)(H,133,163)(H,134,174)(H,135,173)(H,136,164)(H,137,171)(H,138,170)(H,139,175)(H,140,176)(H,141,162)(H,142,167)/b10-9+,23-15-/t57-,58+,59-,60-,74-,75-,76+,77+,78+,80-,81-,85+,86-,87-,88+,89-,90+,91-,92+,93+,94+,95-,96-,97+,98+,99+,100+,101+,119-,120+/m1/s1
> <INCHI_KEY>
CFIGZBIRUKWIED-ISYBQQJVSA-N
> <FORMULA>
C120H156ClN21O40
> <MOLECULAR_WEIGHT>
2568.13
> <EXACT_MASS>
2566.0506966
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
338
> <JCHEM_AVERAGE_POLARIZABILITY>
260.83827023354206
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-8-methylnona-2,4-dienamido]butanediamide
> <JCHEM_LOGP>
-8.505308436596842
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.77103512203832
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.853495148800401
> <JCHEM_PKA_STRONGEST_BASIC>
10.291933074773976
> <JCHEM_POLAR_SURFACE_AREA>
999.5900000000004
> <JCHEM_REFRACTIVITY>
636.7926000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-8-methylnona-2,4-dienamido]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014156 (Ramoplanin A3)
RDKit 3D
338347 0 0 0 0 0 0 0 0999 V2000
17.8564 5.4049 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1593 4.1028 2.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7365 4.4497 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2283 3.0939 3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5328 1.8173 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2547 1.4338 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5850 1.3251 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3113 0.9721 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7535 0.8219 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3889 0.9413 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.9208 -3.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2032 1.0573 -1.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9327 1.1790 -2.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7381 -0.1901 -3.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5903 -0.1960 -3.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1461 0.9715 -4.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0081 -1.2842 -4.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8624 1.5092 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1549 2.3543 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5424 1.0206 -1.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 1.3856 -0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1508 0.3149 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1533 0.6999 1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 -0.9606 0.6989 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -2.2202 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8481 -2.7643 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8741 -2.7294 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1306 -3.2399 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3668 -3.7888 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5931 -4.3246 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3430 -3.8302 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1121 -3.3184 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 -2.3374 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6233 -1.7774 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 -3.0873 -0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 -4.3550 -0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1402 -5.3561 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0849 -5.6696 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8431 -6.2910 -2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6275 -7.5463 -2.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 -4.8155 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -4.1821 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -5.8751 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -6.0442 1.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3754 -6.8626 2.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4685 -8.2295 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 -6.2694 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -6.4717 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -6.7874 3.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -6.5783 2.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -7.5031 1.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -8.6469 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -8.9581 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 -10.0873 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -10.9100 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 -12.0176 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -10.6198 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -9.5015 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 -8.0773 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -7.7437 3.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -8.9330 1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -8.7137 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5815 -8.9468 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -8.0782 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 -8.3656 -3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 -9.5955 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -9.9387 -4.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -10.4908 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -10.1761 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -7.5184 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -6.3984 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -7.4821 1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -8.4728 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5068 -8.9803 2.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2673 -9.7116 3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5207 -9.9375 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -8.1550 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -8.6209 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -7.4992 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -6.1167 0.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2376 -5.6626 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2340 -6.3997 2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5723 -6.1381 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5274 -6.7762 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1507 -7.7299 4.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8061 -8.0281 4.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8484 -7.3640 3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 -5.1278 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -5.3445 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 -4.0092 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -2.7820 -0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9308 -3.1339 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7354 -1.9281 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1871 -2.2682 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4580 -3.3465 1.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2130 -1.7359 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7424 -2.1397 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5820 -0.5052 -1.3638 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 0.8188 -0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2912 1.2715 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0996 1.7537 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 2.2085 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8581 2.1621 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1340 2.6070 -2.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0418 3.0926 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7035 4.4671 -0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5382 5.1216 -2.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0577 6.5207 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8762 7.1897 -3.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8035 5.1722 -2.8843 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5116 5.7146 -4.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2848 3.7540 -3.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4069 3.6673 -3.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4369 3.1088 -1.7372 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1557 4.0186 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2973 3.4043 -0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1105 3.3555 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1036 2.6818 1.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.2636 1.2612 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0695 0.5906 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4308 3.4502 1.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3192 4.5954 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7180 3.7615 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3728 2.7114 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5254 4.1724 -0.7175 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8451 4.0701 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0436 1.6723 -2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7904 1.2414 -2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 1.1755 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7943 0.1697 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 2.3746 1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 3.6692 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8638 4.6569 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4780 4.6309 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8312 4.7125 1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 3.6538 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 2.4633 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 4.6841 -0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 5.8519 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1964 7.0918 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 7.9337 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 9.0666 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 9.3547 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 10.4910 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 8.5168 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 7.3807 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 5.7152 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 4.8920 1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 6.4419 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 6.4694 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 7.7857 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 8.2636 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.5739 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 9.2708 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9404 9.3789 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 10.1314 1.6098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0236 11.5416 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 10.1556 2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 8.9329 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 9.7521 2.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 7.8864 0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 6.4633 0.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7757 5.8912 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 5.7545 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 6.3444 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 4.5603 -0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 4.2385 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9835 5.3292 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 5.1921 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 6.2290 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7149 7.4290 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 8.4435 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7280 7.5636 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6003 9.0291 -1.7297 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 6.5097 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 2.9770 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 2.4451 0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 2.3774 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4120 2.2201 -0.9687 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7468 1.5954 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 1.3683 -3.3902 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 1.2154 -1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5555 5.2042 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1065 6.1785 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 5.7100 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7214 3.6487 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6637 5.5414 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3623 3.8807 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0673 4.3107 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7097 3.4780 4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2886 2.8569 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6313 1.0507 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4595 2.0068 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2979 1.2431 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.5400 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4205 0.8081 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5122 0.5557 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0415 1.0529 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1535 1.9122 -3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5967 -0.6208 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4627 -0.8722 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4578 1.9597 -4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4927 0.9268 -5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2430 0.3319 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 2.1220 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -1.0838 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1736 -3.0171 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7717 -2.3179 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9476 -3.2114 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8246 -5.3078 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5051 -4.2651 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3282 -3.3481 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 -2.6574 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4951 -4.1643 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -6.3529 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1891 -5.1130 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9733 -6.3342 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2895 -4.7374 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 -5.6707 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 -6.5615 -3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -8.2428 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 -7.8982 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8148 -6.6675 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -4.9895 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 -6.9799 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8264 -8.2154 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5332 -8.4286 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0335 -8.9386 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3017 -6.9906 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -5.7918 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -6.9119 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 -8.3216 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -10.2236 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -12.8666 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -11.2556 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -9.2480 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -9.8919 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 -9.5766 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -7.1385 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 -7.6238 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -10.7930 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -11.4357 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -10.8939 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -6.6054 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 -9.3753 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -8.1612 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 -10.5627 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 -8.9836 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 -10.0918 4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 -10.6249 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5279 -8.1725 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 -6.0537 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 -4.5915 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -5.5602 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8837 -5.3930 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6047 -6.5814 3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8848 -8.2478 5.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5260 -8.7681 5.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -7.6564 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6479 -4.0029 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 -2.4797 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3017 -3.4531 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1552 -3.9436 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5406 -1.0609 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3439 -1.6995 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7004 -1.3514 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5387 -2.3866 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9470 -3.2495 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4235 -4.2734 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 -0.5377 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 1.5123 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7621 1.7883 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0108 2.5784 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9554 2.5997 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7584 4.6526 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0979 6.5345 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8280 7.1088 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2684 6.6236 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5769 5.8163 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5227 5.0292 -4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4113 3.2266 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8939 2.8310 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8640 2.1142 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3364 2.3839 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8746 2.6792 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0436 0.7281 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5940 1.1466 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2200 -0.3747 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2150 2.7734 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6830 4.4027 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4289 4.6573 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.3219 2.9510 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2684 5.2730 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8103 4.1568 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3894 1.6260 -3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1384 0.8489 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8703 2.3418 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 4.0580 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 5.7265 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6043 4.5070 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3442 5.6004 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 3.8055 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4317 5.1506 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 4.5829 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 6.1229 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 7.6950 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 9.7539 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2065 10.7036 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 8.7025 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 6.7277 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 6.9994 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 5.8128 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 5.9060 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 8.7185 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 10.3950 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 8.3715 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 9.9371 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 9.6201 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 12.1803 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 11.9063 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 11.5505 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 11.0379 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 10.3145 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 9.2457 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 8.2019 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 6.2978 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 6.4100 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 4.8076 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 6.0957 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 3.7340 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3033 3.9622 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0753 4.2934 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6442 6.1502 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 9.3089 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 6.6333 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 3.1955 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 2.1868 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5365 0.4505 -3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
13 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
25 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
36 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 2 0
51 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 68 1 0
68 69 2 0
62 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
73 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
80 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
91 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 2 0
101102 1 0
102103 2 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
107110 1 0
110111 1 0
110112 1 0
112113 1 0
112114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
118121 1 0
121122 1 0
121123 1 0
123124 1 0
123125 1 0
125126 1 0
103127 1 0
127128 2 0
99129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
133134 1 0
133135 1 0
132136 1 0
136137 2 0
136138 1 0
138139 1 0
139140 1 0
140141 2 0
141142 1 0
142143 2 0
143144 1 0
143145 1 0
145146 2 0
139147 1 0
147148 2 0
147149 1 0
149150 1 0
150151 1 0
151152 2 0
151153 1 0
153154 1 0
154155 1 0
155156 1 0
156157 1 0
156158 1 0
154159 1 0
159160 2 0
159161 1 0
161162 1 0
162163 1 0
162164 1 0
164165 2 0
164166 1 0
166167 1 0
167168 1 0
168169 2 0
169170 1 0
170171 2 0
171172 1 0
171173 1 0
173174 1 0
173175 2 0
167176 1 0
176177 2 0
176178 1 0
178179 1 0
179180 1 0
180181 1 0
180182 2 0
179 21 1 0
32 26 1 0
58 52 1 0
69 63 1 0
87 82 1 0
128100 1 0
146140 1 0
175168 1 0
114105 1 0
125116 1 0
1183 1 0
1184 1 0
1185 1 0
2186 1 6
3187 1 0
3188 1 0
3189 1 0
4190 1 0
4191 1 0
5192 1 0
5193 1 0
6194 1 0
7195 1 0
8196 1 0
9197 1 0
12198 1 0
13199 1 6
14200 1 0
14201 1 0
16202 1 0
16203 1 0
20204 1 0
21205 1 1
24206 1 0
25207 1 1
27208 1 0
28209 1 0
30210 1 0
31211 1 0
32212 1 0
35213 1 0
36214 1 1
37215 1 0
37216 1 0
38217 1 0
38218 1 0
39219 1 0
39220 1 0
40221 1 0
40222 1 0
43223 1 0
44224 1 1
45225 1 1
46226 1 0
46227 1 0
46228 1 0
47229 1 0
50230 1 0
51231 1 6
53232 1 0
54233 1 0
56234 1 0
57235 1 0
58236 1 0
61237 1 0
62238 1 1
64239 1 0
65240 1 0
67241 1 0
68242 1 0
69243 1 0
72244 1 0
73245 1 6
74246 1 1
75247 1 0
75248 1 0
75249 1 0
76250 1 0
79251 1 0
80252 1 6
81253 1 0
81254 1 0
83255 1 0
84256 1 0
85257 1 0
86258 1 0
87259 1 0
90260 1 0
91261 1 1
92262 1 0
92263 1 0
93264 1 0
93265 1 0
94266 1 0
94267 1 0
95268 1 0
95269 1 0
98270 1 0
99271 1 6
101272 1 0
102273 1 0
105274 1 1
107275 1 6
108276 1 0
108277 1 0
109278 1 0
110279 1 1
111280 1 0
112281 1 6
113282 1 0
114283 1 6
116284 1 6
118285 1 1
119286 1 0
119287 1 0
120288 1 0
121289 1 1
122290 1 0
123291 1 1
124292 1 0
125293 1 1
126294 1 0
127295 1 0
128296 1 0
131297 1 0
132298 1 1
133299 1 6
134300 1 0
134301 1 0
134302 1 0
135303 1 0
138304 1 0
139305 1 6
141306 1 0
142307 1 0
144308 1 0
145309 1 0
146310 1 0
149311 1 0
150312 1 0
150313 1 0
153314 1 0
154315 1 6
155316 1 0
155317 1 0
156318 1 6
157319 1 0
157320 1 0
157321 1 0
158322 1 0
158323 1 0
158324 1 0
161325 1 0
162326 1 1
163327 1 0
163328 1 0
163329 1 0
166330 1 0
167331 1 6
169332 1 0
170333 1 0
172334 1 0
175335 1 0
179336 1 6
181337 1 0
181338 1 0
M END
PDB for NP0014156 (Ramoplanin A3)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 17.856 5.405 2.597 0.00 0.00 C+0 HETATM 2 C UNK 0 17.159 4.103 2.226 0.00 0.00 C+0 HETATM 3 C UNK 0 15.736 4.450 1.866 0.00 0.00 C+0 HETATM 4 C UNK 0 17.228 3.094 3.365 0.00 0.00 C+0 HETATM 5 C UNK 0 16.533 1.817 2.851 0.00 0.00 C+0 HETATM 6 C UNK 0 17.255 1.434 1.594 0.00 0.00 C+0 HETATM 7 C UNK 0 16.585 1.325 0.441 0.00 0.00 C+0 HETATM 8 C UNK 0 17.311 0.972 -0.730 0.00 0.00 C+0 HETATM 9 C UNK 0 16.753 0.822 -1.897 0.00 0.00 C+0 HETATM 10 C UNK 0 15.389 0.941 -2.239 0.00 0.00 C+0 HETATM 11 O UNK 0 15.252 0.921 -3.575 0.00 0.00 O+0 HETATM 12 N UNK 0 14.203 1.057 -1.583 0.00 0.00 N+0 HETATM 13 C UNK 0 12.933 1.179 -2.404 0.00 0.00 C+0 HETATM 14 C UNK 0 12.738 -0.190 -3.050 0.00 0.00 C+0 HETATM 15 C UNK 0 11.590 -0.196 -3.991 0.00 0.00 C+0 HETATM 16 N UNK 0 11.146 0.972 -4.671 0.00 0.00 N+0 HETATM 17 O UNK 0 11.008 -1.284 -4.184 0.00 0.00 O+0 HETATM 18 C UNK 0 11.862 1.509 -1.475 0.00 0.00 C+0 HETATM 19 O UNK 0 12.155 2.354 -0.548 0.00 0.00 O+0 HETATM 20 N UNK 0 10.542 1.021 -1.443 0.00 0.00 N+0 HETATM 21 C UNK 0 9.562 1.386 -0.469 0.00 0.00 C+0 HETATM 22 C UNK 0 9.151 0.315 0.466 0.00 0.00 C+0 HETATM 23 O UNK 0 8.153 0.700 1.208 0.00 0.00 O+0 HETATM 24 N UNK 0 9.604 -0.961 0.699 0.00 0.00 N+0 HETATM 25 C UNK 0 9.515 -2.220 0.010 0.00 0.00 C+0 HETATM 26 C UNK 0 10.848 -2.764 -0.361 0.00 0.00 C+0 HETATM 27 C UNK 0 11.874 -2.729 0.557 0.00 0.00 C+0 HETATM 28 C UNK 0 13.131 -3.240 0.241 0.00 0.00 C+0 HETATM 29 C UNK 0 13.367 -3.789 -0.996 0.00 0.00 C+0 HETATM 30 O UNK 0 14.593 -4.325 -1.386 0.00 0.00 O+0 HETATM 31 C UNK 0 12.343 -3.830 -1.922 0.00 0.00 C+0 HETATM 32 C UNK 0 11.112 -3.318 -1.585 0.00 0.00 C+0 HETATM 33 C UNK 0 8.510 -2.337 -1.038 0.00 0.00 C+0 HETATM 34 O UNK 0 8.623 -1.777 -2.198 0.00 0.00 O+0 HETATM 35 N UNK 0 7.278 -3.087 -0.922 0.00 0.00 N+0 HETATM 36 C UNK 0 7.161 -4.355 -0.274 0.00 0.00 C+0 HETATM 37 C UNK 0 8.140 -5.356 -0.796 0.00 0.00 C+0 HETATM 38 C UNK 0 8.085 -5.670 -2.260 0.00 0.00 C+0 HETATM 39 C UNK 0 6.843 -6.291 -2.777 0.00 0.00 C+0 HETATM 40 N UNK 0 6.628 -7.546 -2.054 0.00 0.00 N+0 HETATM 41 C UNK 0 5.764 -4.816 -0.233 0.00 0.00 C+0 HETATM 42 O UNK 0 4.925 -4.182 -1.006 0.00 0.00 O+0 HETATM 43 N UNK 0 5.260 -5.875 0.559 0.00 0.00 N+0 HETATM 44 C UNK 0 5.235 -6.044 1.973 0.00 0.00 C+0 HETATM 45 C UNK 0 6.375 -6.863 2.552 0.00 0.00 C+0 HETATM 46 C UNK 0 6.468 -8.229 1.874 0.00 0.00 C+0 HETATM 47 O UNK 0 7.621 -6.269 2.407 0.00 0.00 O+0 HETATM 48 C UNK 0 3.932 -6.472 2.563 0.00 0.00 C+0 HETATM 49 O UNK 0 4.076 -6.787 3.819 0.00 0.00 O+0 HETATM 50 N UNK 0 2.668 -6.578 2.028 0.00 0.00 N+0 HETATM 51 C UNK 0 2.011 -7.503 1.146 0.00 0.00 C+0 HETATM 52 C UNK 0 2.824 -8.647 0.708 0.00 0.00 C+0 HETATM 53 C UNK 0 3.051 -8.958 -0.610 0.00 0.00 C+0 HETATM 54 C UNK 0 3.791 -10.087 -0.985 0.00 0.00 C+0 HETATM 55 C UNK 0 4.311 -10.910 -0.027 0.00 0.00 C+0 HETATM 56 O UNK 0 5.042 -12.018 -0.469 0.00 0.00 O+0 HETATM 57 C UNK 0 4.098 -10.620 1.293 0.00 0.00 C+0 HETATM 58 C UNK 0 3.361 -9.502 1.652 0.00 0.00 C+0 HETATM 59 C UNK 0 0.845 -8.077 1.946 0.00 0.00 C+0 HETATM 60 O UNK 0 0.761 -7.744 3.200 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.150 -8.933 1.468 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.113 -8.714 0.394 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.582 -8.947 -0.945 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.668 -8.078 -1.987 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.184 -8.366 -3.274 0.00 0.00 C+0 HETATM 66 C UNK 0 0.412 -9.595 -3.491 0.00 0.00 C+0 HETATM 67 O UNK 0 0.904 -9.939 -4.737 0.00 0.00 O+0 HETATM 68 C UNK 0 0.516 -10.491 -2.457 0.00 0.00 C+0 HETATM 69 C UNK 0 0.027 -10.176 -1.187 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.949 -7.518 0.588 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.486 -6.398 0.227 0.00 0.00 O+0 HETATM 72 N UNK 0 -3.259 -7.482 1.148 0.00 0.00 N+0 HETATM 73 C UNK 0 -4.271 -8.473 1.074 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.507 -8.980 2.488 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.267 -9.712 3.022 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.521 -9.938 2.532 0.00 0.00 O+0 HETATM 77 C UNK 0 -5.499 -8.155 0.321 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.435 -8.621 -0.906 0.00 0.00 O+0 HETATM 79 N UNK 0 -6.668 -7.499 0.616 0.00 0.00 N+0 HETATM 80 C UNK 0 -7.065 -6.117 0.759 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.238 -5.663 2.193 0.00 0.00 C+0 HETATM 82 C UNK 0 -8.234 -6.400 2.955 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.572 -6.138 2.850 0.00 0.00 C+0 HETATM 84 C UNK 0 -10.527 -6.776 3.598 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.151 -7.730 4.505 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.806 -8.028 4.640 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.848 -7.364 3.867 0.00 0.00 C+0 HETATM 88 C UNK 0 -6.357 -5.128 -0.050 0.00 0.00 C+0 HETATM 89 O UNK 0 -5.085 -5.345 -0.109 0.00 0.00 O+0 HETATM 90 N UNK 0 -6.790 -4.009 -0.762 0.00 0.00 N+0 HETATM 91 C UNK 0 -7.430 -2.782 -0.308 0.00 0.00 C+0 HETATM 92 C UNK 0 -8.931 -3.134 -0.265 0.00 0.00 C+0 HETATM 93 C UNK 0 -9.735 -1.928 0.220 0.00 0.00 C+0 HETATM 94 C UNK 0 -11.187 -2.268 0.261 0.00 0.00 C+0 HETATM 95 N UNK 0 -11.458 -3.346 1.137 0.00 0.00 N+0 HETATM 96 C UNK 0 -7.213 -1.736 -1.379 0.00 0.00 C+0 HETATM 97 O UNK 0 -7.742 -2.140 -2.494 0.00 0.00 O+0 HETATM 98 N UNK 0 -6.582 -0.505 -1.364 0.00 0.00 N+0 HETATM 99 C UNK 0 -6.909 0.819 -0.934 0.00 0.00 C+0 HETATM 100 C UNK 0 -8.291 1.272 -1.158 0.00 0.00 C+0 HETATM 101 C UNK 0 -9.100 1.754 -0.174 0.00 0.00 C+0 HETATM 102 C UNK 0 -10.400 2.208 -0.461 0.00 0.00 C+0 HETATM 103 C UNK 0 -10.858 2.162 -1.763 0.00 0.00 C+0 HETATM 104 O UNK 0 -12.134 2.607 -2.116 0.00 0.00 O+0 HETATM 105 C UNK 0 -13.042 3.093 -1.169 0.00 0.00 C+0 HETATM 106 O UNK 0 -12.704 4.467 -0.874 0.00 0.00 O+0 HETATM 107 C UNK 0 -12.538 5.122 -2.099 0.00 0.00 C+0 HETATM 108 C UNK 0 -12.058 6.521 -1.808 0.00 0.00 C+0 HETATM 109 O UNK 0 -11.876 7.190 -3.033 0.00 0.00 O+0 HETATM 110 C UNK 0 -13.803 5.172 -2.884 0.00 0.00 C+0 HETATM 111 O UNK 0 -13.512 5.715 -4.143 0.00 0.00 O+0 HETATM 112 C UNK 0 -14.285 3.754 -3.121 0.00 0.00 C+0 HETATM 113 O UNK 0 -15.407 3.667 -3.895 0.00 0.00 O+0 HETATM 114 C UNK 0 -14.437 3.109 -1.737 0.00 0.00 C+0 HETATM 115 O UNK 0 -15.156 4.019 -0.956 0.00 0.00 O+0 HETATM 116 C UNK 0 -16.297 3.404 -0.397 0.00 0.00 C+0 HETATM 117 O UNK 0 -16.110 3.356 0.993 0.00 0.00 O+0 HETATM 118 C UNK 0 -17.104 2.682 1.632 0.00 0.00 C+0 HETATM 119 C UNK 0 -17.264 1.261 1.177 0.00 0.00 C+0 HETATM 120 O UNK 0 -16.070 0.591 1.415 0.00 0.00 O+0 HETATM 121 C UNK 0 -18.431 3.450 1.501 0.00 0.00 C+0 HETATM 122 O UNK 0 -18.319 4.595 2.268 0.00 0.00 O+0 HETATM 123 C UNK 0 -18.718 3.761 0.078 0.00 0.00 C+0 HETATM 124 O UNK 0 -19.373 2.711 -0.583 0.00 0.00 O+0 HETATM 125 C UNK 0 -17.525 4.172 -0.718 0.00 0.00 C+0 HETATM 126 O UNK 0 -17.845 4.070 -2.100 0.00 0.00 O+0 HETATM 127 C UNK 0 -10.044 1.672 -2.748 0.00 0.00 C+0 HETATM 128 C UNK 0 -8.790 1.241 -2.444 0.00 0.00 C+0 HETATM 129 C UNK 0 -6.353 1.176 0.394 0.00 0.00 C+0 HETATM 130 O UNK 0 -5.794 0.170 0.977 0.00 0.00 O+0 HETATM 131 N UNK 0 -6.349 2.375 1.070 0.00 0.00 N+0 HETATM 132 C UNK 0 -5.791 3.669 0.812 0.00 0.00 C+0 HETATM 133 C UNK 0 -6.864 4.657 0.511 0.00 0.00 C+0 HETATM 134 C UNK 0 -7.478 4.631 -0.827 0.00 0.00 C+0 HETATM 135 O UNK 0 -7.831 4.713 1.513 0.00 0.00 O+0 HETATM 136 C UNK 0 -4.661 3.654 -0.147 0.00 0.00 C+0 HETATM 137 O UNK 0 -4.158 2.463 -0.300 0.00 0.00 O+0 HETATM 138 N UNK 0 -4.094 4.684 -0.880 0.00 0.00 N+0 HETATM 139 C UNK 0 -3.368 5.852 -0.492 0.00 0.00 C+0 HETATM 140 C UNK 0 -4.196 7.092 -0.391 0.00 0.00 C+0 HETATM 141 C UNK 0 -4.179 7.934 0.674 0.00 0.00 C+0 HETATM 142 C UNK 0 -4.982 9.067 0.654 0.00 0.00 C+0 HETATM 143 C UNK 0 -5.798 9.355 -0.427 0.00 0.00 C+0 HETATM 144 O UNK 0 -6.611 10.491 -0.457 0.00 0.00 O+0 HETATM 145 C UNK 0 -5.824 8.517 -1.503 0.00 0.00 C+0 HETATM 146 C UNK 0 -5.014 7.381 -1.475 0.00 0.00 C+0 HETATM 147 C UNK 0 -2.443 5.715 0.658 0.00 0.00 C+0 HETATM 148 O UNK 0 -2.764 4.892 1.586 0.00 0.00 O+0 HETATM 149 N UNK 0 -1.214 6.442 0.802 0.00 0.00 N+0 HETATM 150 C UNK 0 -0.120 6.469 -0.113 0.00 0.00 C+0 HETATM 151 C UNK 0 0.265 7.786 -0.641 0.00 0.00 C+0 HETATM 152 O UNK 0 -0.587 8.264 -1.485 0.00 0.00 O+0 HETATM 153 N UNK 0 1.390 8.574 -0.381 0.00 0.00 N+0 HETATM 154 C UNK 0 1.855 9.271 0.775 0.00 0.00 C+0 HETATM 155 C UNK 0 0.940 9.379 1.942 0.00 0.00 C+0 HETATM 156 C UNK 0 -0.353 10.131 1.610 0.00 0.00 C+0 HETATM 157 C UNK 0 -0.024 11.542 1.149 0.00 0.00 C+0 HETATM 158 C UNK 0 -1.259 10.156 2.827 0.00 0.00 C+0 HETATM 159 C UNK 0 3.234 8.933 1.216 0.00 0.00 C+0 HETATM 160 O UNK 0 3.685 9.752 2.122 0.00 0.00 O+0 HETATM 161 N UNK 0 4.056 7.886 0.785 0.00 0.00 N+0 HETATM 162 C UNK 0 3.887 6.463 0.918 0.00 0.00 C+0 HETATM 163 C UNK 0 4.776 5.891 1.999 0.00 0.00 C+0 HETATM 164 C UNK 0 3.997 5.755 -0.373 0.00 0.00 C+0 HETATM 165 O UNK 0 3.375 6.344 -1.344 0.00 0.00 O+0 HETATM 166 N UNK 0 4.665 4.560 -0.666 0.00 0.00 N+0 HETATM 167 C UNK 0 6.071 4.239 -0.622 0.00 0.00 C+0 HETATM 168 C UNK 0 6.984 5.329 -0.322 0.00 0.00 C+0 HETATM 169 C UNK 0 7.976 5.192 0.610 0.00 0.00 C+0 HETATM 170 C UNK 0 8.839 6.229 0.834 0.00 0.00 C+0 HETATM 171 C UNK 0 8.715 7.429 0.119 0.00 0.00 C+0 HETATM 172 O UNK 0 9.615 8.444 0.395 0.00 0.00 O+0 HETATM 173 C UNK 0 7.728 7.564 -0.806 0.00 0.00 C+0 HETATM 174 Cl UNK 0 7.600 9.029 -1.730 0.00 0.00 Cl+0 HETATM 175 C UNK 0 6.860 6.510 -1.026 0.00 0.00 C+0 HETATM 176 C UNK 0 6.301 2.977 0.100 0.00 0.00 C+0 HETATM 177 O UNK 0 5.341 2.445 0.702 0.00 0.00 O+0 HETATM 178 O UNK 0 7.524 2.377 0.125 0.00 0.00 O+0 HETATM 179 C UNK 0 8.412 2.220 -0.969 0.00 0.00 C+0 HETATM 180 C UNK 0 7.747 1.595 -2.112 0.00 0.00 C+0 HETATM 181 N UNK 0 8.280 1.368 -3.390 0.00 0.00 N+0 HETATM 182 O UNK 0 6.538 1.215 -1.934 0.00 0.00 O+0 HETATM 183 H UNK 0 18.555 5.204 3.449 0.00 0.00 H+0 HETATM 184 H UNK 0 17.107 6.178 2.833 0.00 0.00 H+0 HETATM 185 H UNK 0 18.479 5.710 1.736 0.00 0.00 H+0 HETATM 186 H UNK 0 17.721 3.649 1.379 0.00 0.00 H+0 HETATM 187 H UNK 0 15.664 5.541 1.605 0.00 0.00 H+0 HETATM 188 H UNK 0 15.362 3.881 0.986 0.00 0.00 H+0 HETATM 189 H UNK 0 15.067 4.311 2.740 0.00 0.00 H+0 HETATM 190 H UNK 0 16.710 3.478 4.286 0.00 0.00 H+0 HETATM 191 H UNK 0 18.289 2.857 3.523 0.00 0.00 H+0 HETATM 192 H UNK 0 16.631 1.051 3.622 0.00 0.00 H+0 HETATM 193 H UNK 0 15.460 2.007 2.670 0.00 0.00 H+0 HETATM 194 H UNK 0 18.298 1.243 1.642 0.00 0.00 H+0 HETATM 195 H UNK 0 15.546 1.540 0.538 0.00 0.00 H+0 HETATM 196 H UNK 0 18.421 0.808 -0.626 0.00 0.00 H+0 HETATM 197 H UNK 0 17.512 0.556 -2.709 0.00 0.00 H+0 HETATM 198 H UNK 0 14.041 1.053 -0.574 0.00 0.00 H+0 HETATM 199 H UNK 0 13.153 1.912 -3.152 0.00 0.00 H+0 HETATM 200 H UNK 0 13.597 -0.621 -3.521 0.00 0.00 H+0 HETATM 201 H UNK 0 12.463 -0.872 -2.195 0.00 0.00 H+0 HETATM 202 H UNK 0 11.458 1.960 -4.408 0.00 0.00 H+0 HETATM 203 H UNK 0 10.493 0.927 -5.467 0.00 0.00 H+0 HETATM 204 H UNK 0 10.243 0.332 -2.156 0.00 0.00 H+0 HETATM 205 H UNK 0 10.120 2.122 0.225 0.00 0.00 H+0 HETATM 206 H UNK 0 10.158 -1.084 1.649 0.00 0.00 H+0 HETATM 207 H UNK 0 9.174 -3.017 0.801 0.00 0.00 H+0 HETATM 208 H UNK 0 11.772 -2.318 1.564 0.00 0.00 H+0 HETATM 209 H UNK 0 13.948 -3.211 0.950 0.00 0.00 H+0 HETATM 210 H UNK 0 14.825 -5.308 -1.237 0.00 0.00 H+0 HETATM 211 H UNK 0 12.505 -4.265 -2.903 0.00 0.00 H+0 HETATM 212 H UNK 0 10.328 -3.348 -2.325 0.00 0.00 H+0 HETATM 213 H UNK 0 6.417 -2.657 -1.349 0.00 0.00 H+0 HETATM 214 H UNK 0 7.495 -4.164 0.822 0.00 0.00 H+0 HETATM 215 H UNK 0 7.969 -6.353 -0.217 0.00 0.00 H+0 HETATM 216 H UNK 0 9.189 -5.113 -0.502 0.00 0.00 H+0 HETATM 217 H UNK 0 8.973 -6.334 -2.499 0.00 0.00 H+0 HETATM 218 H UNK 0 8.290 -4.737 -2.855 0.00 0.00 H+0 HETATM 219 H UNK 0 5.948 -5.671 -2.848 0.00 0.00 H+0 HETATM 220 H UNK 0 7.058 -6.561 -3.867 0.00 0.00 H+0 HETATM 221 H UNK 0 6.285 -8.243 -2.773 0.00 0.00 H+0 HETATM 222 H UNK 0 7.574 -7.898 -1.744 0.00 0.00 H+0 HETATM 223 H UNK 0 4.815 -6.668 -0.050 0.00 0.00 H+0 HETATM 224 H UNK 0 5.475 -4.989 2.402 0.00 0.00 H+0 HETATM 225 H UNK 0 6.247 -6.980 3.652 0.00 0.00 H+0 HETATM 226 H UNK 0 5.826 -8.215 0.979 0.00 0.00 H+0 HETATM 227 H UNK 0 7.533 -8.429 1.663 0.00 0.00 H+0 HETATM 228 H UNK 0 6.034 -8.939 2.600 0.00 0.00 H+0 HETATM 229 H UNK 0 8.302 -6.991 2.393 0.00 0.00 H+0 HETATM 230 H UNK 0 1.986 -5.792 2.341 0.00 0.00 H+0 HETATM 231 H UNK 0 1.630 -6.912 0.293 0.00 0.00 H+0 HETATM 232 H UNK 0 2.667 -8.322 -1.371 0.00 0.00 H+0 HETATM 233 H UNK 0 3.898 -10.224 -2.056 0.00 0.00 H+0 HETATM 234 H UNK 0 4.467 -12.867 -0.608 0.00 0.00 H+0 HETATM 235 H UNK 0 4.503 -11.256 2.049 0.00 0.00 H+0 HETATM 236 H UNK 0 3.168 -9.248 2.676 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.219 -9.892 1.981 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.857 -9.577 0.525 0.00 0.00 H+0 HETATM 239 H UNK 0 -1.121 -7.138 -1.872 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.277 -7.624 -4.052 0.00 0.00 H+0 HETATM 241 H UNK 0 1.334 -10.793 -4.979 0.00 0.00 H+0 HETATM 242 H UNK 0 0.993 -11.436 -2.691 0.00 0.00 H+0 HETATM 243 H UNK 0 0.147 -10.894 -0.398 0.00 0.00 H+0 HETATM 244 H UNK 0 -3.542 -6.605 1.714 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.748 -9.375 0.597 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.796 -8.161 3.156 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.063 -10.563 2.346 0.00 0.00 H+0 HETATM 248 H UNK 0 -2.435 -8.984 3.062 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.473 -10.092 4.046 0.00 0.00 H+0 HETATM 250 H UNK 0 -5.350 -10.625 1.828 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.528 -8.172 0.755 0.00 0.00 H+0 HETATM 252 H UNK 0 -8.168 -6.054 0.408 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.591 -4.591 2.142 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.255 -5.560 2.717 0.00 0.00 H+0 HETATM 255 H UNK 0 -9.884 -5.393 2.147 0.00 0.00 H+0 HETATM 256 H UNK 0 -11.605 -6.581 3.528 0.00 0.00 H+0 HETATM 257 H UNK 0 -10.885 -8.248 5.108 0.00 0.00 H+0 HETATM 258 H UNK 0 -8.526 -8.768 5.369 0.00 0.00 H+0 HETATM 259 H UNK 0 -6.845 -7.656 4.025 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.648 -4.003 -1.850 0.00 0.00 H+0 HETATM 261 H UNK 0 -7.144 -2.480 0.682 0.00 0.00 H+0 HETATM 262 H UNK 0 -9.302 -3.453 -1.277 0.00 0.00 H+0 HETATM 263 H UNK 0 -9.155 -3.944 0.423 0.00 0.00 H+0 HETATM 264 H UNK 0 -9.541 -1.061 -0.415 0.00 0.00 H+0 HETATM 265 H UNK 0 -9.344 -1.700 1.255 0.00 0.00 H+0 HETATM 266 H UNK 0 -11.700 -1.351 0.717 0.00 0.00 H+0 HETATM 267 H UNK 0 -11.539 -2.387 -0.787 0.00 0.00 H+0 HETATM 268 H UNK 0 -10.947 -3.249 2.026 0.00 0.00 H+0 HETATM 269 H UNK 0 -11.424 -4.273 0.680 0.00 0.00 H+0 HETATM 270 H UNK 0 -5.572 -0.538 -1.807 0.00 0.00 H+0 HETATM 271 H UNK 0 -6.323 1.512 -1.687 0.00 0.00 H+0 HETATM 272 H UNK 0 -8.762 1.788 0.849 0.00 0.00 H+0 HETATM 273 H UNK 0 -11.011 2.578 0.344 0.00 0.00 H+0 HETATM 274 H UNK 0 -12.955 2.600 -0.223 0.00 0.00 H+0 HETATM 275 H UNK 0 -11.758 4.653 -2.742 0.00 0.00 H+0 HETATM 276 H UNK 0 -11.098 6.535 -1.265 0.00 0.00 H+0 HETATM 277 H UNK 0 -12.828 7.109 -1.242 0.00 0.00 H+0 HETATM 278 H UNK 0 -11.268 6.624 -3.580 0.00 0.00 H+0 HETATM 279 H UNK 0 -14.577 5.816 -2.447 0.00 0.00 H+0 HETATM 280 H UNK 0 -13.523 5.029 -4.863 0.00 0.00 H+0 HETATM 281 H UNK 0 -13.411 3.227 -3.592 0.00 0.00 H+0 HETATM 282 H UNK 0 -15.894 2.831 -3.659 0.00 0.00 H+0 HETATM 283 H UNK 0 -14.864 2.114 -1.803 0.00 0.00 H+0 HETATM 284 H UNK 0 -16.336 2.384 -0.825 0.00 0.00 H+0 HETATM 285 H UNK 0 -16.875 2.679 2.719 0.00 0.00 H+0 HETATM 286 H UNK 0 -18.044 0.728 1.807 0.00 0.00 H+0 HETATM 287 H UNK 0 -17.594 1.147 0.134 0.00 0.00 H+0 HETATM 288 H UNK 0 -16.220 -0.375 1.537 0.00 0.00 H+0 HETATM 289 H UNK 0 -19.215 2.773 1.865 0.00 0.00 H+0 HETATM 290 H UNK 0 -17.683 4.403 3.019 0.00 0.00 H+0 HETATM 291 H UNK 0 -19.429 4.657 0.110 0.00 0.00 H+0 HETATM 292 H UNK 0 -20.322 2.951 -0.722 0.00 0.00 H+0 HETATM 293 H UNK 0 -17.268 5.273 -0.533 0.00 0.00 H+0 HETATM 294 H UNK 0 -18.810 4.157 -2.162 0.00 0.00 H+0 HETATM 295 H UNK 0 -10.389 1.626 -3.798 0.00 0.00 H+0 HETATM 296 H UNK 0 -8.138 0.849 -3.245 0.00 0.00 H+0 HETATM 297 H UNK 0 -6.870 2.342 2.030 0.00 0.00 H+0 HETATM 298 H UNK 0 -5.309 4.058 1.779 0.00 0.00 H+0 HETATM 299 H UNK 0 -6.409 5.726 0.597 0.00 0.00 H+0 HETATM 300 H UNK 0 -8.604 4.507 -0.742 0.00 0.00 H+0 HETATM 301 H UNK 0 -7.344 5.600 -1.401 0.00 0.00 H+0 HETATM 302 H UNK 0 -7.045 3.805 -1.401 0.00 0.00 H+0 HETATM 303 H UNK 0 -7.432 5.151 2.304 0.00 0.00 H+0 HETATM 304 H UNK 0 -4.232 4.583 -1.960 0.00 0.00 H+0 HETATM 305 H UNK 0 -2.638 6.123 -1.342 0.00 0.00 H+0 HETATM 306 H UNK 0 -3.536 7.695 1.508 0.00 0.00 H+0 HETATM 307 H UNK 0 -5.003 9.754 1.480 0.00 0.00 H+0 HETATM 308 H UNK 0 -7.207 10.704 -1.230 0.00 0.00 H+0 HETATM 309 H UNK 0 -6.452 8.703 -2.389 0.00 0.00 H+0 HETATM 310 H UNK 0 -5.050 6.728 -2.334 0.00 0.00 H+0 HETATM 311 H UNK 0 -1.121 6.999 1.703 0.00 0.00 H+0 HETATM 312 H UNK 0 -0.335 5.813 -1.028 0.00 0.00 H+0 HETATM 313 H UNK 0 0.743 5.906 0.362 0.00 0.00 H+0 HETATM 314 H UNK 0 2.062 8.719 -1.240 0.00 0.00 H+0 HETATM 315 H UNK 0 1.975 10.395 0.442 0.00 0.00 H+0 HETATM 316 H UNK 0 0.639 8.371 2.265 0.00 0.00 H+0 HETATM 317 H UNK 0 1.449 9.937 2.769 0.00 0.00 H+0 HETATM 318 H UNK 0 -0.906 9.620 0.817 0.00 0.00 H+0 HETATM 319 H UNK 0 -0.874 12.180 1.443 0.00 0.00 H+0 HETATM 320 H UNK 0 0.851 11.906 1.715 0.00 0.00 H+0 HETATM 321 H UNK 0 0.044 11.550 0.066 0.00 0.00 H+0 HETATM 322 H UNK 0 -1.966 11.038 2.731 0.00 0.00 H+0 HETATM 323 H UNK 0 -0.678 10.315 3.727 0.00 0.00 H+0 HETATM 324 H UNK 0 -1.901 9.246 2.890 0.00 0.00 H+0 HETATM 325 H UNK 0 4.959 8.202 0.291 0.00 0.00 H+0 HETATM 326 H UNK 0 2.837 6.298 1.318 0.00 0.00 H+0 HETATM 327 H UNK 0 5.772 6.410 2.055 0.00 0.00 H+0 HETATM 328 H UNK 0 4.829 4.808 1.931 0.00 0.00 H+0 HETATM 329 H UNK 0 4.319 6.096 3.019 0.00 0.00 H+0 HETATM 330 H UNK 0 4.064 3.734 -1.000 0.00 0.00 H+0 HETATM 331 H UNK 0 6.303 3.962 -1.726 0.00 0.00 H+0 HETATM 332 H UNK 0 8.075 4.293 1.176 0.00 0.00 H+0 HETATM 333 H UNK 0 9.644 6.150 1.580 0.00 0.00 H+0 HETATM 334 H UNK 0 9.530 9.309 -0.121 0.00 0.00 H+0 HETATM 335 H UNK 0 6.075 6.633 -1.749 0.00 0.00 H+0 HETATM 336 H UNK 0 8.839 3.196 -1.272 0.00 0.00 H+0 HETATM 337 H UNK 0 8.456 2.187 -4.068 0.00 0.00 H+0 HETATM 338 H UNK 0 8.537 0.451 -3.796 0.00 0.00 H+0 CONECT 1 2 183 184 185 CONECT 2 1 3 4 186 CONECT 3 2 187 188 189 CONECT 4 2 5 190 191 CONECT 5 4 6 192 193 CONECT 6 5 7 194 CONECT 7 6 8 195 CONECT 8 7 9 196 CONECT 9 8 10 197 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 198 CONECT 13 12 14 18 199 CONECT 14 13 15 200 201 CONECT 15 14 16 17 CONECT 16 15 202 203 CONECT 17 15 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 204 CONECT 21 20 22 179 205 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 206 CONECT 25 24 26 33 207 CONECT 26 25 27 32 CONECT 27 26 28 208 CONECT 28 27 29 209 CONECT 29 28 30 31 CONECT 30 29 210 CONECT 31 29 32 211 CONECT 32 31 26 212 CONECT 33 25 34 35 CONECT 34 33 CONECT 35 33 36 213 CONECT 36 35 37 41 214 CONECT 37 36 38 215 216 CONECT 38 37 39 217 218 CONECT 39 38 40 219 220 CONECT 40 39 221 222 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 223 CONECT 44 43 45 48 224 CONECT 45 44 46 47 225 CONECT 46 45 226 227 228 CONECT 47 45 229 CONECT 48 44 49 50 CONECT 49 48 CONECT 50 48 51 230 CONECT 51 50 52 59 231 CONECT 52 51 53 58 CONECT 53 52 54 232 CONECT 54 53 55 233 CONECT 55 54 56 57 CONECT 56 55 234 CONECT 57 55 58 235 CONECT 58 57 52 236 CONECT 59 51 60 61 CONECT 60 59 CONECT 61 59 62 237 CONECT 62 61 63 70 238 CONECT 63 62 64 69 CONECT 64 63 65 239 CONECT 65 64 66 240 CONECT 66 65 67 68 CONECT 67 66 241 CONECT 68 66 69 242 CONECT 69 68 63 243 CONECT 70 62 71 72 CONECT 71 70 CONECT 72 70 73 244 CONECT 73 72 74 77 245 CONECT 74 73 75 76 246 CONECT 75 74 247 248 249 CONECT 76 74 250 CONECT 77 73 78 79 CONECT 78 77 CONECT 79 77 80 251 CONECT 80 79 81 88 252 CONECT 81 80 82 253 254 CONECT 82 81 83 87 CONECT 83 82 84 255 CONECT 84 83 85 256 CONECT 85 84 86 257 CONECT 86 85 87 258 CONECT 87 86 82 259 CONECT 88 80 89 90 CONECT 89 88 CONECT 90 88 91 260 CONECT 91 90 92 96 261 CONECT 92 91 93 262 263 CONECT 93 92 94 264 265 CONECT 94 93 95 266 267 CONECT 95 94 268 269 CONECT 96 91 97 98 CONECT 97 96 CONECT 98 96 99 270 CONECT 99 98 100 129 271 CONECT 100 99 101 128 CONECT 101 100 102 272 CONECT 102 101 103 273 CONECT 103 102 104 127 CONECT 104 103 105 CONECT 105 104 106 114 274 CONECT 106 105 107 CONECT 107 106 108 110 275 CONECT 108 107 109 276 277 CONECT 109 108 278 CONECT 110 107 111 112 279 CONECT 111 110 280 CONECT 112 110 113 114 281 CONECT 113 112 282 CONECT 114 112 115 105 283 CONECT 115 114 116 CONECT 116 115 117 125 284 CONECT 117 116 118 CONECT 118 117 119 121 285 CONECT 119 118 120 286 287 CONECT 120 119 288 CONECT 121 118 122 123 289 CONECT 122 121 290 CONECT 123 121 124 125 291 CONECT 124 123 292 CONECT 125 123 126 116 293 CONECT 126 125 294 CONECT 127 103 128 295 CONECT 128 127 100 296 CONECT 129 99 130 131 CONECT 130 129 CONECT 131 129 132 297 CONECT 132 131 133 136 298 CONECT 133 132 134 135 299 CONECT 134 133 300 301 302 CONECT 135 133 303 CONECT 136 132 137 138 CONECT 137 136 CONECT 138 136 139 304 CONECT 139 138 140 147 305 CONECT 140 139 141 146 CONECT 141 140 142 306 CONECT 142 141 143 307 CONECT 143 142 144 145 CONECT 144 143 308 CONECT 145 143 146 309 CONECT 146 145 140 310 CONECT 147 139 148 149 CONECT 148 147 CONECT 149 147 150 311 CONECT 150 149 151 312 313 CONECT 151 150 152 153 CONECT 152 151 CONECT 153 151 154 314 CONECT 154 153 155 159 315 CONECT 155 154 156 316 317 CONECT 156 155 157 158 318 CONECT 157 156 319 320 321 CONECT 158 156 322 323 324 CONECT 159 154 160 161 CONECT 160 159 CONECT 161 159 162 325 CONECT 162 161 163 164 326 CONECT 163 162 327 328 329 CONECT 164 162 165 166 CONECT 165 164 CONECT 166 164 167 330 CONECT 167 166 168 176 331 CONECT 168 167 169 175 CONECT 169 168 170 332 CONECT 170 169 171 333 CONECT 171 170 172 173 CONECT 172 171 334 CONECT 173 171 174 175 CONECT 174 173 CONECT 175 173 168 335 CONECT 176 167 177 178 CONECT 177 176 CONECT 178 176 179 CONECT 179 178 180 21 336 CONECT 180 179 181 182 CONECT 181 180 337 338 CONECT 182 180 CONECT 183 1 CONECT 184 1 CONECT 185 1 CONECT 186 2 CONECT 187 3 CONECT 188 3 CONECT 189 3 CONECT 190 4 CONECT 191 4 CONECT 192 5 CONECT 193 5 CONECT 194 6 CONECT 195 7 CONECT 196 8 CONECT 197 9 CONECT 198 12 CONECT 199 13 CONECT 200 14 CONECT 201 14 CONECT 202 16 CONECT 203 16 CONECT 204 20 CONECT 205 21 CONECT 206 24 CONECT 207 25 CONECT 208 27 CONECT 209 28 CONECT 210 30 CONECT 211 31 CONECT 212 32 CONECT 213 35 CONECT 214 36 CONECT 215 37 CONECT 216 37 CONECT 217 38 CONECT 218 38 CONECT 219 39 CONECT 220 39 CONECT 221 40 CONECT 222 40 CONECT 223 43 CONECT 224 44 CONECT 225 45 CONECT 226 46 CONECT 227 46 CONECT 228 46 CONECT 229 47 CONECT 230 50 CONECT 231 51 CONECT 232 53 CONECT 233 54 CONECT 234 56 CONECT 235 57 CONECT 236 58 CONECT 237 61 CONECT 238 62 CONECT 239 64 CONECT 240 65 CONECT 241 67 CONECT 242 68 CONECT 243 69 CONECT 244 72 CONECT 245 73 CONECT 246 74 CONECT 247 75 CONECT 248 75 CONECT 249 75 CONECT 250 76 CONECT 251 79 CONECT 252 80 CONECT 253 81 CONECT 254 81 CONECT 255 83 CONECT 256 84 CONECT 257 85 CONECT 258 86 CONECT 259 87 CONECT 260 90 CONECT 261 91 CONECT 262 92 CONECT 263 92 CONECT 264 93 CONECT 265 93 CONECT 266 94 CONECT 267 94 CONECT 268 95 CONECT 269 95 CONECT 270 98 CONECT 271 99 CONECT 272 101 CONECT 273 102 CONECT 274 105 CONECT 275 107 CONECT 276 108 CONECT 277 108 CONECT 278 109 CONECT 279 110 CONECT 280 111 CONECT 281 112 CONECT 282 113 CONECT 283 114 CONECT 284 116 CONECT 285 118 CONECT 286 119 CONECT 287 119 CONECT 288 120 CONECT 289 121 CONECT 290 122 CONECT 291 123 CONECT 292 124 CONECT 293 125 CONECT 294 126 CONECT 295 127 CONECT 296 128 CONECT 297 131 CONECT 298 132 CONECT 299 133 CONECT 300 134 CONECT 301 134 CONECT 302 134 CONECT 303 135 CONECT 304 138 CONECT 305 139 CONECT 306 141 CONECT 307 142 CONECT 308 144 CONECT 309 145 CONECT 310 146 CONECT 311 149 CONECT 312 150 CONECT 313 150 CONECT 314 153 CONECT 315 154 CONECT 316 155 CONECT 317 155 CONECT 318 156 CONECT 319 157 CONECT 320 157 CONECT 321 157 CONECT 322 158 CONECT 323 158 CONECT 324 158 CONECT 325 161 CONECT 326 162 CONECT 327 163 CONECT 328 163 CONECT 329 163 CONECT 330 166 CONECT 331 167 CONECT 332 169 CONECT 333 170 CONECT 334 172 CONECT 335 175 CONECT 336 179 CONECT 337 181 CONECT 338 181 MASTER 0 0 0 0 0 0 0 0 338 0 694 0 END SMILES for NP0014156 (Ramoplanin A3)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C(=O)N([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0014156 (Ramoplanin A3)InChI=1S/C120H156ClN21O40/c1-55(2)18-12-9-10-15-23-83(154)128-78(51-82(124)153)108(167)142-94-100(102(125)161)181-118(177)93(67-34-45-79(152)73(121)50-67)141-103(162)57(5)127-106(165)76(48-56(3)4)129-84(155)52-126-109(168)88(62-24-35-68(148)36-25-62)137-112(171)87(60(8)147)135-114(173)90(66-32-43-72(44-33-66)178-120-101(98(159)96(157)81(54-144)180-120)182-119-99(160)97(158)95(156)80(53-143)179-119)136-105(164)74(21-16-46-122)130-107(166)77(49-61-19-13-11-14-20-61)132-110(169)85(58(6)145)134-115(174)91(64-28-39-70(150)40-29-64)139-116(175)92(65-30-41-71(151)42-31-65)138-111(170)86(59(7)146)133-104(163)75(22-17-47-123)131-113(172)89(140-117(94)176)63-26-37-69(149)38-27-63/h9-11,13-15,19-20,23-45,50,55-60,74-78,80-81,85-101,119-120,143-152,156-160H,12,16-18,21-22,46-49,51-54,122-123H2,1-8H3,(H2,124,153)(H2,125,161)(H,126,168)(H,127,165)(H,128,154)(H,129,155)(H,130,166)(H,131,172)(H,132,169)(H,133,163)(H,134,174)(H,135,173)(H,136,164)(H,137,171)(H,138,170)(H,139,175)(H,140,176)(H,141,162)(H,142,167)/b10-9+,23-15-/t57-,58+,59-,60-,74-,75-,76+,77+,78+,80-,81-,85+,86-,87-,88+,89-,90+,91-,92+,93+,94+,95-,96-,97+,98+,99+,100+,101+,119-,120+/m1/s1 3D Structure for NP0014156 (Ramoplanin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C120H156ClN21O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2568.1300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2566.05070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-8-methylnona-2,4-dienamido]butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-8-methylnona-2,4-dienamido]succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=O)C1=CC=C(O)C=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@H](C)O)C1=CC=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C1=CC(Cl)=C(O)C=C1)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C120H156ClN21O40/c1-55(2)18-12-9-10-15-23-83(154)128-78(51-82(124)153)108(167)142-94-100(102(125)161)181-118(177)93(67-34-45-79(152)73(121)50-67)141-103(162)57(5)127-106(165)76(48-56(3)4)129-84(155)52-126-109(168)88(62-24-35-68(148)36-25-62)137-112(171)87(60(8)147)135-114(173)90(66-32-43-72(44-33-66)178-120-101(98(159)96(157)81(54-144)180-120)182-119-99(160)97(158)95(156)80(53-143)179-119)136-105(164)74(21-16-46-122)130-107(166)77(49-61-19-13-11-14-20-61)132-110(169)85(58(6)145)134-115(174)91(64-28-39-70(150)40-29-64)139-116(175)92(65-30-41-71(151)42-31-65)138-111(170)86(59(7)146)133-104(163)75(22-17-47-123)131-113(172)89(140-117(94)176)63-26-37-69(149)38-27-63/h9-11,13-15,19-20,23-45,50,55-60,74-78,80-81,85-101,119-120,143-152,156-160H,12,16-18,21-22,46-49,51-54,122-123H2,1-8H3,(H2,124,153)(H2,125,161)(H,126,168)(H,127,165)(H,128,154)(H,129,155)(H,130,166)(H,131,172)(H,132,169)(H,133,163)(H,134,174)(H,135,173)(H,136,164)(H,137,171)(H,138,170)(H,139,175)(H,140,176)(H,141,162)(H,142,167)/b10-9+,23-15-/t57-,58+,59-,60-,74-,75-,76+,77+,78+,80-,81-,85+,86-,87-,88+,89-,90+,91-,92+,93+,94+,95-,96-,97+,98+,99+,100+,101+,119-,120+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CFIGZBIRUKWIED-ISYBQQJVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028648 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34986268 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 76963329 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
