Showing NP-Card for MTC C (NP0011779)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:21:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:09:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011779 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | MTC C | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | MTC C is found in Unknown-fungus sp. CBS 597.80. It was first documented in 2013 (PMID: 23681727). Based on a literature review a significant number of articles have been published on MTC C (PMID: 34604282) (PMID: 34597971) (PMID: 34580845) (PMID: 34558048). | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011779 (MTC C)Mrv1652307012121563D 290291 0 0 0 0 999 V2000 -4.5206 -1.8829 -12.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -0.3861 -12.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 0.1392 -13.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.1511 -11.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 0.6724 -10.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6089 0.5171 -9.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 2.1034 -10.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.0083 -9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -1.1433 -10.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 0.6074 -9.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 0.2193 -9.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7714 1.1394 -7.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.1751 -9.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.1212 -9.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -1.3206 -7.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.5642 -7.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6810 -3.5471 -7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -1.7530 -5.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -2.9485 -6.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -2.5454 -7.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -3.8834 -5.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -3.9296 -4.7774 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6640 -5.2420 -3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -3.5769 -5.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -3.8899 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -2.8623 -4.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 -2.5123 -4.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3929 -1.7532 -5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -3.8892 -4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.8151 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 -2.3813 -2.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -0.4049 -3.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.2634 -2.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6984 0.4028 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 -0.3855 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 1.7562 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 2.5106 -2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 2.0466 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 3.2269 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 4.4166 -0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1884 4.9234 -1.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4435 5.9612 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 7.2982 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 5.8977 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 3.7117 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 4.0597 1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 3.8771 2.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 4.6059 3.5393 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4881 5.7620 3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 5.4423 3.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 4.1681 4.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3991 4.0010 5.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 3.8895 5.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 3.3674 6.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3044 3.5204 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 3.3584 8.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.8618 6.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 4.1078 7.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2637 5.4159 7.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 3.0790 8.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 4.6322 6.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 5.6286 5.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 4.0726 6.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 4.7590 5.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2317 3.7857 4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 2.5982 5.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 3.9762 3.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 2.7743 2.6373 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8069 2.9534 2.3951 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4760 1.6287 2.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1084 0.6807 3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 0.9873 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 2.9207 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 4.0956 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 1.9465 0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.2297 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6844 2.5024 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.4619 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 1.1226 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.0084 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 1.1488 -1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.1019 -2.3055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2341 0.8950 -3.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3494 -0.2842 -2.5709 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5341 0.3290 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9247 -0.1973 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -0.8251 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -0.0607 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 -0.3795 2.4376 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8041 -1.4849 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -2.6383 2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -1.3861 4.6855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -2.3468 5.7433 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2447 -1.4832 6.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -2.7894 6.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -3.4837 5.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 -3.4179 5.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -4.6578 4.8818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -5.8314 4.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7148 -6.6947 5.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -5.4656 3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -6.6546 3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -7.7715 3.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -5.8149 2.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -6.3047 2.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -6.3932 3.5177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4141 -7.5247 4.4381 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5110 -8.7328 3.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -9.5653 3.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -8.9103 3.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -5.2020 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -5.3383 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -3.9799 2.1903 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0502 -3.5060 2.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1499 -2.4653 3.2772 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2920 -1.3012 3.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4343 -0.3678 4.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 0.7738 4.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.5402 5.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -3.1316 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -3.0395 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -2.9253 0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 -2.8086 -0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6969 -4.4034 -0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4681 -4.8885 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -2.4013 -1.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4374 -2.2582 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 -3.2611 -3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -3.0398 -4.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -1.7491 -5.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.7755 -4.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -0.9604 -3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 0.2599 2.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1986 1.6347 3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -0.6857 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 2.6218 7.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6214 3.3594 8.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 1.3060 7.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -2.1560 -13.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -2.2201 -11.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -2.3222 -12.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -0.7443 -11.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -0.5641 -9.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 1.1741 -8.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 0.5956 -10.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.5880 -9.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 2.6425 -11.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 2.2362 -11.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 1.3733 -8.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.5492 -10.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.1996 -8.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.9191 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.9950 -6.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.6027 -7.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -4.1389 -8.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -3.1065 -7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -4.2815 -6.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -1.1336 -6.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -2.5632 -5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -1.1986 -5.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -4.3833 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -3.0793 -3.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -4.9747 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -5.9978 -4.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -5.6209 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.6822 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -0.7731 -5.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -2.3952 -6.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 -1.4976 -5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -4.6731 -3.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -4.1823 -5.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -3.8585 -4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.0828 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 0.8190 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2790 1.1486 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 -0.5408 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -1.3008 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.3959 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 -0.3881 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.2541 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 3.1266 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 5.2479 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 4.2965 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 4.0187 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 5.2023 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 7.7001 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 7.6978 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 3.2936 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 6.5999 3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 5.4677 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 6.0947 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 5.8423 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 4.5516 3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9034 6.0385 4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 4.0966 4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 4.5512 7.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 3.9601 5.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 6.2432 7.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 5.6278 7.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 5.2263 8.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 3.3169 8.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 2.0323 7.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 3.2927 9.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2298 6.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 5.4265 4.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 5.3499 5.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 4.8833 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 1.8695 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 3.6724 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 3.4522 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 1.8602 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 1.2828 4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 0.0446 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 0.0199 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 1.6602 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 0.3486 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2612 0.2192 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.9796 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.5406 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 1.7222 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.3225 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 4.3501 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 3.3929 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 3.7631 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 2.5195 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 2.7796 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.1805 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.6378 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -0.5618 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.1327 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 1.1435 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.2083 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.5256 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.4564 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -0.4138 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -1.4416 6.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -1.7741 7.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -3.0810 5.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.9081 6.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -3.6339 7.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -4.8091 4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -6.5078 6.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -7.7715 5.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -6.4631 6.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -4.4526 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -6.1005 4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -5.8307 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -4.7574 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -7.2568 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 -6.3537 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -5.4113 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -7.3421 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -7.6318 5.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -9.9290 4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -9.8178 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.7723 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.1612 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 -4.4164 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -3.0471 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -2.1927 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -0.8915 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -1.6913 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.0934 5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.2914 3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -2.8289 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -2.3028 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -4.8092 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -4.6047 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -5.8283 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -1.4167 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -3.1935 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 -4.2447 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -3.8337 -5.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 -1.6270 -6.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 0.2359 -4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -0.1578 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.4440 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 1.8793 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 2.4549 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 1.6778 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -1.1038 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -0.2135 3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -1.5492 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 2.2231 6.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 4.4762 8.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 3.2091 8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 3.0746 9.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 0.5263 7.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 0.9616 7.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 1.2383 8.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 5 7 1 0 0 0 0 5 8 1 1 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 1 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 6 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 68 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 76 79 1 6 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 0 0 0 0 93 96 1 6 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 99101 1 0 0 0 0 99102 1 6 0 0 0 102103 2 0 0 0 0 102104 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 108110 2 0 0 0 0 105111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 113114 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 117119 2 0 0 0 0 114120 1 0 0 0 0 120121 2 0 0 0 0 120122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 123126 1 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 89133 1 0 0 0 0 133134 1 0 0 0 0 133135 1 0 0 0 0 54136 1 0 0 0 0 136137 1 0 0 0 0 136138 1 0 0 0 0 85 81 1 0 0 0 0 132127 1 0 0 0 0 1139 1 0 0 0 0 1140 1 0 0 0 0 1141 1 0 0 0 0 4142 1 0 0 0 0 6143 1 0 0 0 0 6144 1 0 0 0 0 6145 1 0 0 0 0 7146 1 0 0 0 0 7147 1 0 0 0 0 7148 1 0 0 0 0 10149 1 0 0 0 0 11150 1 6 0 0 0 12151 1 0 0 0 0 12152 1 0 0 0 0 12153 1 0 0 0 0 15154 1 0 0 0 0 17155 1 0 0 0 0 17156 1 0 0 0 0 17157 1 0 0 0 0 18158 1 0 0 0 0 18159 1 0 0 0 0 18160 1 0 0 0 0 21161 1 0 0 0 0 22162 1 1 0 0 0 23163 1 0 0 0 0 23164 1 0 0 0 0 23165 1 0 0 0 0 26166 1 0 0 0 0 28167 1 0 0 0 0 28168 1 0 0 0 0 28169 1 0 0 0 0 29170 1 0 0 0 0 29171 1 0 0 0 0 29172 1 0 0 0 0 32173 1 0 0 0 0 34174 1 0 0 0 0 34175 1 0 0 0 0 34176 1 0 0 0 0 35177 1 0 0 0 0 35178 1 0 0 0 0 35179 1 0 0 0 0 38180 1 0 0 0 0 39181 1 1 0 0 0 40182 1 0 0 0 0 40183 1 0 0 0 0 41184 1 0 0 0 0 41185 1 0 0 0 0 43186 1 0 0 0 0 43187 1 0 0 0 0 47188 1 0 0 0 0 49189 1 0 0 0 0 49190 1 0 0 0 0 49191 1 0 0 0 0 50192 1 0 0 0 0 50193 1 0 0 0 0 50194 1 0 0 0 0 53195 1 0 0 0 0 54196 1 6 0 0 0 57197 1 0 0 0 0 59198 1 0 0 0 0 59199 1 0 0 0 0 59200 1 0 0 0 0 60201 1 0 0 0 0 60202 1 0 0 0 0 60203 1 0 0 0 0 63204 1 0 0 0 0 64205 1 0 0 0 0 64206 1 0 0 0 0 67207 1 0 0 0 0 68208 1 1 0 0 0 69209 1 0 0 0 0 69210 1 0 0 0 0 70211 1 1 0 0 0 71212 1 0 0 0 0 71213 1 0 0 0 0 71214 1 0 0 0 0 72215 1 0 0 0 0 72216 1 0 0 0 0 72217 1 0 0 0 0 75218 1 0 0 0 0 77219 1 0 0 0 0 77220 1 0 0 0 0 77221 1 0 0 0 0 78222 1 0 0 0 0 78223 1 0 0 0 0 78224 1 0 0 0 0 82225 1 0 0 0 0 82226 1 0 0 0 0 83227 1 0 0 0 0 83228 1 0 0 0 0 84229 1 0 0 0 0 84230 1 0 0 0 0 85231 1 6 0 0 0 88232 1 0 0 0 0 89233 1 1 0 0 0 92234 1 0 0 0 0 94235 1 0 0 0 0 94236 1 0 0 0 0 94237 1 0 0 0 0 95238 1 0 0 0 0 95239 1 0 0 0 0 95240 1 0 0 0 0 98241 1 0 0 0 0 100242 1 0 0 0 0 100243 1 0 0 0 0 100244 1 0 0 0 0 101245 1 0 0 0 0 101246 1 0 0 0 0 101247 1 0 0 0 0 104248 1 0 0 0 0 105249 1 6 0 0 0 106250 1 0 0 0 0 106251 1 0 0 0 0 107252 1 0 0 0 0 107253 1 0 0 0 0 109254 1 0 0 0 0 109255 1 0 0 0 0 113256 1 0 0 0 0 113257 1 0 0 0 0 114258 1 1 0 0 0 115259 1 0 0 0 0 115260 1 0 0 0 0 116261 1 0 0 0 0 116262 1 0 0 0 0 118263 1 0 0 0 0 118264 1 0 0 0 0 122265 1 0 0 0 0 123266 1 1 0 0 0 124267 1 0 0 0 0 124268 1 0 0 0 0 125269 1 0 0 0 0 126270 1 0 0 0 0 126271 1 0 0 0 0 128272 1 0 0 0 0 129273 1 0 0 0 0 130274 1 0 0 0 0 131275 1 0 0 0 0 132276 1 0 0 0 0 133277 1 6 0 0 0 134278 1 0 0 0 0 134279 1 0 0 0 0 134280 1 0 0 0 0 135281 1 0 0 0 0 135282 1 0 0 0 0 135283 1 0 0 0 0 136284 1 6 0 0 0 137285 1 0 0 0 0 137286 1 0 0 0 0 137287 1 0 0 0 0 138288 1 0 0 0 0 138289 1 0 0 0 0 138290 1 0 0 0 0 M END 3D MOL for NP0011779 (MTC C)RDKit 3D 290291 0 0 0 0 0 0 0 0999 V2000 -4.5206 -1.8829 -12.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -0.3861 -12.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 0.1392 -13.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.1511 -11.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 0.6724 -10.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6089 0.5171 -9.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 2.1034 -10.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.0083 -9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -1.1433 -10.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 0.6074 -9.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 0.2193 -9.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7714 1.1394 -7.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.1751 -9.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.1212 -9.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -1.3206 -7.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.5642 -7.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6810 -3.5471 -7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -1.7530 -5.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -2.9485 -6.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -2.5454 -7.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -3.8834 -5.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -3.9296 -4.7774 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6640 -5.2420 -3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -3.5769 -5.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -3.8899 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -2.8623 -4.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 -2.5123 -4.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3929 -1.7532 -5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -3.8892 -4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.8151 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 -2.3813 -2.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -0.4049 -3.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.2634 -2.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6984 0.4028 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 -0.3855 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 1.7562 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 2.5106 -2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 2.0466 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 3.2269 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 4.4166 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 4.9234 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 5.9612 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 7.2982 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 5.8977 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 3.7117 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 4.0597 1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 3.8771 2.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 4.6059 3.5393 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4881 5.7620 3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 5.4423 3.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 4.1681 4.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3991 4.0010 5.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 3.8895 5.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 3.3674 6.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3044 3.5204 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 3.3584 8.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.8618 6.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 4.1078 7.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2637 5.4159 7.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 3.0790 8.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 4.6322 6.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 5.6286 5.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 4.0726 6.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 4.7590 5.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 3.7857 4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 2.5982 5.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 3.9762 3.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 2.7743 2.6373 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8069 2.9534 2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 1.6287 2.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1084 0.6807 3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 0.9873 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 2.9207 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 4.0956 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 1.9465 0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.2297 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6844 2.5024 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.4619 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 1.1226 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.0084 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 1.1488 -1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.1019 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 0.8950 -3.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 -0.2842 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 0.3290 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9247 -0.1973 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -0.8251 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -0.0607 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 -0.3795 2.4376 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8041 -1.4849 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -2.6383 2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -1.3861 4.6855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -2.3468 5.7433 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2447 -1.4832 6.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -2.7894 6.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -3.4837 5.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 -3.4179 5.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -4.6578 4.8818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -5.8314 4.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7148 -6.6947 5.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -5.4656 3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -6.6546 3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -7.7715 3.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -5.8149 2.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -6.3047 2.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -6.3932 3.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -7.5247 4.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -8.7328 3.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -9.5653 3.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -8.9103 3.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -5.2020 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -5.3383 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -3.9799 2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -3.5060 2.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1499 -2.4653 3.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -1.3012 3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.3678 4.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 0.7738 4.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.5402 5.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -3.1316 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -3.0395 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -2.9253 0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 -2.8086 -0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6969 -4.4034 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -4.8885 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -2.4013 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -2.2582 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 -3.2611 -3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -3.0398 -4.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -1.7491 -5.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.7755 -4.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -0.9604 -3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 0.2599 2.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1986 1.6347 3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -0.6857 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 2.6218 7.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6214 3.3594 8.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 1.3060 7.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -2.1560 -13.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -2.2201 -11.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -2.3222 -12.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -0.7443 -11.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -0.5641 -9.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 1.1741 -8.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 0.5956 -10.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.5880 -9.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 2.6425 -11.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 2.2362 -11.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 1.3733 -8.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.5492 -10.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.1996 -8.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.9191 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.9950 -6.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.6027 -7.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -4.1389 -8.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -3.1065 -7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -4.2815 -6.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -1.1336 -6.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -2.5632 -5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -1.1986 -5.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -4.3833 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -3.0793 -3.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -4.9747 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -5.9978 -4.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -5.6209 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.6822 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -0.7731 -5.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -2.3952 -6.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 -1.4976 -5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -4.6731 -3.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -4.1823 -5.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -3.8585 -4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.0828 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 0.8190 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2790 1.1486 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 -0.5408 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -1.3008 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.3959 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 -0.3881 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.2541 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 3.1266 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 5.2479 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 4.2965 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 4.0187 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 5.2023 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 7.7001 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 7.6978 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 3.2936 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 6.5999 3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 5.4677 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 6.0947 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 5.8423 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 4.5516 3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9034 6.0385 4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 4.0966 4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 4.5512 7.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 3.9601 5.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 6.2432 7.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 5.6278 7.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 5.2263 8.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 3.3169 8.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 2.0323 7.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 3.2927 9.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2298 6.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 5.4265 4.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 5.3499 5.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 4.8833 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 1.8695 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 3.6724 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 3.4522 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 1.8602 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 1.2828 4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 0.0446 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 0.0199 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 1.6602 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 0.3486 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2612 0.2192 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.9796 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.5406 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 1.7222 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.3225 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 4.3501 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 3.3929 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 3.7631 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 2.5195 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 2.7796 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.1805 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.6378 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -0.5618 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.1327 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 1.1435 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.2083 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.5256 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.4564 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -0.4138 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -1.4416 6.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -1.7741 7.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -3.0810 5.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.9081 6.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -3.6339 7.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -4.8091 4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -6.5078 6.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -7.7715 5.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -6.4631 6.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -4.4526 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -6.1005 4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -5.8307 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -4.7574 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -7.2568 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 -6.3537 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -5.4113 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -7.3421 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -7.6318 5.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -9.9290 4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -9.8178 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.7723 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.1612 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 -4.4164 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -3.0471 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -2.1927 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -0.8915 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -1.6913 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.0934 5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.2914 3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -2.8289 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -2.3028 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -4.8092 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -4.6047 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -5.8283 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -1.4167 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -3.1935 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 -4.2447 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -3.8337 -5.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 -1.6270 -6.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 0.2359 -4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -0.1578 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.4440 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 1.8793 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 2.4549 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 1.6778 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -1.1038 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -0.2135 3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -1.5492 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 2.2231 6.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 4.4762 8.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 3.2091 8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 3.0746 9.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 0.5263 7.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 0.9616 7.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 1.2383 8.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 1 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 1 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 1 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 2 0 39 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 1 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 58 61 1 6 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 68 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 76 79 1 6 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 93 95 1 0 93 96 1 6 96 97 2 0 96 98 1 0 98 99 1 0 99100 1 0 99101 1 0 99102 1 6 102103 2 0 102104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 108110 2 0 105111 1 0 111112 2 0 111113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 117119 2 0 114120 1 0 120121 2 0 120122 1 0 122123 1 0 123124 1 0 124125 1 0 123126 1 0 126127 1 0 127128 2 0 128129 1 0 129130 2 0 130131 1 0 131132 2 0 89133 1 0 133134 1 0 133135 1 0 54136 1 0 136137 1 0 136138 1 0 85 81 1 0 132127 1 0 1139 1 0 1140 1 0 1141 1 0 4142 1 0 6143 1 0 6144 1 0 6145 1 0 7146 1 0 7147 1 0 7148 1 0 10149 1 0 11150 1 6 12151 1 0 12152 1 0 12153 1 0 15154 1 0 17155 1 0 17156 1 0 17157 1 0 18158 1 0 18159 1 0 18160 1 0 21161 1 0 22162 1 1 23163 1 0 23164 1 0 23165 1 0 26166 1 0 28167 1 0 28168 1 0 28169 1 0 29170 1 0 29171 1 0 29172 1 0 32173 1 0 34174 1 0 34175 1 0 34176 1 0 35177 1 0 35178 1 0 35179 1 0 38180 1 0 39181 1 1 40182 1 0 40183 1 0 41184 1 0 41185 1 0 43186 1 0 43187 1 0 47188 1 0 49189 1 0 49190 1 0 49191 1 0 50192 1 0 50193 1 0 50194 1 0 53195 1 0 54196 1 6 57197 1 0 59198 1 0 59199 1 0 59200 1 0 60201 1 0 60202 1 0 60203 1 0 63204 1 0 64205 1 0 64206 1 0 67207 1 0 68208 1 1 69209 1 0 69210 1 0 70211 1 1 71212 1 0 71213 1 0 71214 1 0 72215 1 0 72216 1 0 72217 1 0 75218 1 0 77219 1 0 77220 1 0 77221 1 0 78222 1 0 78223 1 0 78224 1 0 82225 1 0 82226 1 0 83227 1 0 83228 1 0 84229 1 0 84230 1 0 85231 1 6 88232 1 0 89233 1 1 92234 1 0 94235 1 0 94236 1 0 94237 1 0 95238 1 0 95239 1 0 95240 1 0 98241 1 0 100242 1 0 100243 1 0 100244 1 0 101245 1 0 101246 1 0 101247 1 0 104248 1 0 105249 1 6 106250 1 0 106251 1 0 107252 1 0 107253 1 0 109254 1 0 109255 1 0 113256 1 0 113257 1 0 114258 1 1 115259 1 0 115260 1 0 116261 1 0 116262 1 0 118263 1 0 118264 1 0 122265 1 0 123266 1 1 124267 1 0 124268 1 0 125269 1 0 126270 1 0 126271 1 0 128272 1 0 129273 1 0 130274 1 0 131275 1 0 132276 1 0 133277 1 6 134278 1 0 134279 1 0 134280 1 0 135281 1 0 135282 1 0 135283 1 0 136284 1 6 137285 1 0 137286 1 0 137287 1 0 138288 1 0 138289 1 0 138290 1 0 M END 3D SDF for NP0011779 (MTC C)Mrv1652307012121563D 290291 0 0 0 0 999 V2000 -4.5206 -1.8829 -12.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -0.3861 -12.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 0.1392 -13.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.1511 -11.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 0.6724 -10.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6089 0.5171 -9.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 2.1034 -10.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.0083 -9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -1.1433 -10.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 0.6074 -9.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 0.2193 -9.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7714 1.1394 -7.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.1751 -9.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.1212 -9.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -1.3206 -7.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.5642 -7.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6810 -3.5471 -7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -1.7530 -5.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -2.9485 -6.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -2.5454 -7.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -3.8834 -5.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -3.9296 -4.7774 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6640 -5.2420 -3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -3.5769 -5.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -3.8899 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -2.8623 -4.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 -2.5123 -4.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3929 -1.7532 -5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -3.8892 -4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.8151 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 -2.3813 -2.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -0.4049 -3.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.2634 -2.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6984 0.4028 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 -0.3855 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 1.7562 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 2.5106 -2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 2.0466 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 3.2269 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 4.4166 -0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1884 4.9234 -1.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4435 5.9612 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 7.2982 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 5.8977 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 3.7117 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 4.0597 1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 3.8771 2.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 4.6059 3.5393 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4881 5.7620 3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 5.4423 3.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 4.1681 4.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3991 4.0010 5.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 3.8895 5.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 3.3674 6.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3044 3.5204 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 3.3584 8.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.8618 6.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 4.1078 7.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2637 5.4159 7.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 3.0790 8.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 4.6322 6.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 5.6286 5.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 4.0726 6.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 4.7590 5.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2317 3.7857 4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 2.5982 5.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 3.9762 3.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 2.7743 2.6373 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8069 2.9534 2.3951 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4760 1.6287 2.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1084 0.6807 3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 0.9873 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 2.9207 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 4.0956 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 1.9465 0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.2297 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6844 2.5024 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.4619 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 1.1226 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.0084 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 1.1488 -1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.1019 -2.3055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2341 0.8950 -3.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3494 -0.2842 -2.5709 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5341 0.3290 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9247 -0.1973 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -0.8251 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -0.0607 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 -0.3795 2.4376 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8041 -1.4849 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -2.6383 2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -1.3861 4.6855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -2.3468 5.7433 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2447 -1.4832 6.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -2.7894 6.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -3.4837 5.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 -3.4179 5.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -4.6578 4.8818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -5.8314 4.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7148 -6.6947 5.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -5.4656 3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -6.6546 3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -7.7715 3.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -5.8149 2.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -6.3047 2.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -6.3932 3.5177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4141 -7.5247 4.4381 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5110 -8.7328 3.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -9.5653 3.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -8.9103 3.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -5.2020 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -5.3383 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -3.9799 2.1903 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0502 -3.5060 2.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1499 -2.4653 3.2772 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2920 -1.3012 3.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4343 -0.3678 4.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 0.7738 4.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.5402 5.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -3.1316 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -3.0395 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -2.9253 0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 -2.8086 -0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6969 -4.4034 -0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4681 -4.8885 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -2.4013 -1.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4374 -2.2582 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 -3.2611 -3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -3.0398 -4.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -1.7491 -5.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.7755 -4.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -0.9604 -3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 0.2599 2.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1986 1.6347 3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -0.6857 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 2.6218 7.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6214 3.3594 8.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 1.3060 7.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -2.1560 -13.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -2.2201 -11.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -2.3222 -12.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -0.7443 -11.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -0.5641 -9.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 1.1741 -8.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 0.5956 -10.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.5880 -9.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 2.6425 -11.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 2.2362 -11.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 1.3733 -8.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.5492 -10.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.1996 -8.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.9191 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.9950 -6.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.6027 -7.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -4.1389 -8.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -3.1065 -7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -4.2815 -6.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -1.1336 -6.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -2.5632 -5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -1.1986 -5.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -4.3833 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -3.0793 -3.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -4.9747 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -5.9978 -4.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -5.6209 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.6822 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -0.7731 -5.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -2.3952 -6.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 -1.4976 -5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -4.6731 -3.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -4.1823 -5.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -3.8585 -4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.0828 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 0.8190 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2790 1.1486 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 -0.5408 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -1.3008 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.3959 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 -0.3881 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.2541 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 3.1266 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 5.2479 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 4.2965 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 4.0187 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 5.2023 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 7.7001 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 7.6978 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 3.2936 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 6.5999 3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 5.4677 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 6.0947 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 5.8423 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 4.5516 3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9034 6.0385 4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 4.0966 4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 4.5512 7.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 3.9601 5.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 6.2432 7.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 5.6278 7.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 5.2263 8.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 3.3169 8.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 2.0323 7.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 3.2927 9.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2298 6.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 5.4265 4.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 5.3499 5.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 4.8833 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 1.8695 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 3.6724 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 3.4522 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 1.8602 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 1.2828 4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 0.0446 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 0.0199 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 1.6602 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 0.3486 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2612 0.2192 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.9796 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.5406 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 1.7222 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.3225 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 4.3501 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 3.3929 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 3.7631 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 2.5195 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 2.7796 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.1805 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.6378 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -0.5618 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.1327 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 1.1435 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.2083 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.5256 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.4564 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -0.4138 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -1.4416 6.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -1.7741 7.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -3.0810 5.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.9081 6.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -3.6339 7.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -4.8091 4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -6.5078 6.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -7.7715 5.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -6.4631 6.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -4.4526 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -6.1005 4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -5.8307 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -4.7574 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -7.2568 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 -6.3537 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -5.4113 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -7.3421 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -7.6318 5.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -9.9290 4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -9.8178 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.7723 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.1612 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 -4.4164 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -3.0471 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -2.1927 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -0.8915 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -1.6913 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.0934 5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.2914 3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -2.8289 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -2.3028 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -4.8092 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -4.6047 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -5.8283 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -1.4167 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -3.1935 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 -4.2447 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -3.8337 -5.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 -1.6270 -6.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 0.2359 -4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -0.1578 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.4440 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 1.8793 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 2.4549 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 1.6778 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -1.1038 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -0.2135 3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -1.5492 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 2.2231 6.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 4.4762 8.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 3.2091 8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 3.0746 9.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 0.5263 7.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 0.9616 7.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 1.2383 8.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 5 7 1 0 0 0 0 5 8 1 1 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 1 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 6 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 68 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 76 79 1 6 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 0 0 0 0 93 96 1 6 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 99101 1 0 0 0 0 99102 1 6 0 0 0 102103 2 0 0 0 0 102104 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 108110 2 0 0 0 0 105111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 113114 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 117119 2 0 0 0 0 114120 1 0 0 0 0 120121 2 0 0 0 0 120122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 123126 1 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 89133 1 0 0 0 0 133134 1 0 0 0 0 133135 1 0 0 0 0 54136 1 0 0 0 0 136137 1 0 0 0 0 136138 1 0 0 0 0 85 81 1 0 0 0 0 132127 1 0 0 0 0 1139 1 0 0 0 0 1140 1 0 0 0 0 1141 1 0 0 0 0 4142 1 0 0 0 0 6143 1 0 0 0 0 6144 1 0 0 0 0 6145 1 0 0 0 0 7146 1 0 0 0 0 7147 1 0 0 0 0 7148 1 0 0 0 0 10149 1 0 0 0 0 11150 1 6 0 0 0 12151 1 0 0 0 0 12152 1 0 0 0 0 12153 1 0 0 0 0 15154 1 0 0 0 0 17155 1 0 0 0 0 17156 1 0 0 0 0 17157 1 0 0 0 0 18158 1 0 0 0 0 18159 1 0 0 0 0 18160 1 0 0 0 0 21161 1 0 0 0 0 22162 1 1 0 0 0 23163 1 0 0 0 0 23164 1 0 0 0 0 23165 1 0 0 0 0 26166 1 0 0 0 0 28167 1 0 0 0 0 28168 1 0 0 0 0 28169 1 0 0 0 0 29170 1 0 0 0 0 29171 1 0 0 0 0 29172 1 0 0 0 0 32173 1 0 0 0 0 34174 1 0 0 0 0 34175 1 0 0 0 0 34176 1 0 0 0 0 35177 1 0 0 0 0 35178 1 0 0 0 0 35179 1 0 0 0 0 38180 1 0 0 0 0 39181 1 1 0 0 0 40182 1 0 0 0 0 40183 1 0 0 0 0 41184 1 0 0 0 0 41185 1 0 0 0 0 43186 1 0 0 0 0 43187 1 0 0 0 0 47188 1 0 0 0 0 49189 1 0 0 0 0 49190 1 0 0 0 0 49191 1 0 0 0 0 50192 1 0 0 0 0 50193 1 0 0 0 0 50194 1 0 0 0 0 53195 1 0 0 0 0 54196 1 6 0 0 0 57197 1 0 0 0 0 59198 1 0 0 0 0 59199 1 0 0 0 0 59200 1 0 0 0 0 60201 1 0 0 0 0 60202 1 0 0 0 0 60203 1 0 0 0 0 63204 1 0 0 0 0 64205 1 0 0 0 0 64206 1 0 0 0 0 67207 1 0 0 0 0 68208 1 1 0 0 0 69209 1 0 0 0 0 69210 1 0 0 0 0 70211 1 1 0 0 0 71212 1 0 0 0 0 71213 1 0 0 0 0 71214 1 0 0 0 0 72215 1 0 0 0 0 72216 1 0 0 0 0 72217 1 0 0 0 0 75218 1 0 0 0 0 77219 1 0 0 0 0 77220 1 0 0 0 0 77221 1 0 0 0 0 78222 1 0 0 0 0 78223 1 0 0 0 0 78224 1 0 0 0 0 82225 1 0 0 0 0 82226 1 0 0 0 0 83227 1 0 0 0 0 83228 1 0 0 0 0 84229 1 0 0 0 0 84230 1 0 0 0 0 85231 1 6 0 0 0 88232 1 0 0 0 0 89233 1 1 0 0 0 92234 1 0 0 0 0 94235 1 0 0 0 0 94236 1 0 0 0 0 94237 1 0 0 0 0 95238 1 0 0 0 0 95239 1 0 0 0 0 95240 1 0 0 0 0 98241 1 0 0 0 0 100242 1 0 0 0 0 100243 1 0 0 0 0 100244 1 0 0 0 0 101245 1 0 0 0 0 101246 1 0 0 0 0 101247 1 0 0 0 0 104248 1 0 0 0 0 105249 1 6 0 0 0 106250 1 0 0 0 0 106251 1 0 0 0 0 107252 1 0 0 0 0 107253 1 0 0 0 0 109254 1 0 0 0 0 109255 1 0 0 0 0 113256 1 0 0 0 0 113257 1 0 0 0 0 114258 1 1 0 0 0 115259 1 0 0 0 0 115260 1 0 0 0 0 116261 1 0 0 0 0 116262 1 0 0 0 0 118263 1 0 0 0 0 118264 1 0 0 0 0 122265 1 0 0 0 0 123266 1 1 0 0 0 124267 1 0 0 0 0 124268 1 0 0 0 0 125269 1 0 0 0 0 126270 1 0 0 0 0 126271 1 0 0 0 0 128272 1 0 0 0 0 129273 1 0 0 0 0 130274 1 0 0 0 0 131275 1 0 0 0 0 132276 1 0 0 0 0 133277 1 6 0 0 0 134278 1 0 0 0 0 134279 1 0 0 0 0 134280 1 0 0 0 0 135281 1 0 0 0 0 135282 1 0 0 0 0 135283 1 0 0 0 0 136284 1 6 0 0 0 137285 1 0 0 0 0 137286 1 0 0 0 0 137287 1 0 0 0 0 138288 1 0 0 0 0 138289 1 0 0 0 0 138290 1 0 0 0 0 M END > <DATABASE_ID> NP0011779 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C92H152N22O24/c1-47(2)42-58(71(126)109-92(26,27)83(138)114-41-31-34-59(114)72(127)103-65(48(3)4)73(128)111-91(24,25)82(137)113-88(18,19)78(133)101-56(36-39-62(94)119)60(117)44-54(35-38-61(93)118)69(124)99-55(46-115)43-53-32-29-28-30-33-53)100-64(121)45-96-75(130)84(10,11)110-74(129)66(49(5)6)104-80(135)87(16,17)108-70(125)57(37-40-63(95)120)102-79(134)89(20,21)112-81(136)90(22,23)107-68(123)51(8)98-77(132)86(14,15)106-67(122)50(7)97-76(131)85(12,13)105-52(9)116/h28-30,32-33,47-51,54-59,65-66,115H,31,34-46H2,1-27H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,130)(H,97,131)(H,98,132)(H,99,124)(H,100,121)(H,101,133)(H,102,134)(H,103,127)(H,104,135)(H,105,116)(H,106,122)(H,107,123)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)(H,113,137)/t50-,51+,54-,55+,56+,57+,58+,59-,65-,66-/m0/s1 > <INCHI_KEY> YHTHRBUDVXMMRI-UHFFFAOYSA-N > <FORMULA> C92H152N22O24 > <MOLECULAR_WEIGHT> 1950.358 > <EXACT_MASS> 1949.134983862 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 290 > <JCHEM_AVERAGE_POLARIZABILITY> 204.43002735560702 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R)-6-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide > <JCHEM_LOGP> -5.3140190636666675 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.776560016048617 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.402757323024911 > <JCHEM_POLAR_SURFACE_AREA> 710.68 > <JCHEM_REFRACTIVITY> 500.25930000000017 > <JCHEM_ROTATABLE_BOND_COUNT> 55 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3S,6R)-6-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011779 (MTC C)RDKit 3D 290291 0 0 0 0 0 0 0 0999 V2000 -4.5206 -1.8829 -12.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -0.3861 -12.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 0.1392 -13.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.1511 -11.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 0.6724 -10.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6089 0.5171 -9.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 2.1034 -10.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.0083 -9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -1.1433 -10.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 0.6074 -9.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 0.2193 -9.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7714 1.1394 -7.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.1751 -9.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.1212 -9.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -1.3206 -7.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.5642 -7.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6810 -3.5471 -7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -1.7530 -5.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -2.9485 -6.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -2.5454 -7.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -3.8834 -5.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -3.9296 -4.7774 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6640 -5.2420 -3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -3.5769 -5.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -3.8899 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -2.8623 -4.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 -2.5123 -4.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3929 -1.7532 -5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -3.8892 -4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.8151 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 -2.3813 -2.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -0.4049 -3.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.2634 -2.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6984 0.4028 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 -0.3855 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 1.7562 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 2.5106 -2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 2.0466 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 3.2269 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 4.4166 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 4.9234 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 5.9612 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 7.2982 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 5.8977 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 3.7117 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 4.0597 1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 3.8771 2.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 4.6059 3.5393 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4881 5.7620 3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 5.4423 3.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 4.1681 4.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3991 4.0010 5.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 3.8895 5.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 3.3674 6.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3044 3.5204 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 3.3584 8.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.8618 6.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 4.1078 7.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2637 5.4159 7.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 3.0790 8.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 4.6322 6.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 5.6286 5.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 4.0726 6.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 4.7590 5.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 3.7857 4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 2.5982 5.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 3.9762 3.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 2.7743 2.6373 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8069 2.9534 2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 1.6287 2.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1084 0.6807 3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 0.9873 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 2.9207 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 4.0956 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 1.9465 0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.2297 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6844 2.5024 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.4619 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 1.1226 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.0084 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 1.1488 -1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.1019 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 0.8950 -3.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 -0.2842 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 0.3290 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9247 -0.1973 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -0.8251 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -0.0607 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 -0.3795 2.4376 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8041 -1.4849 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -2.6383 2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -1.3861 4.6855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -2.3468 5.7433 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2447 -1.4832 6.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -2.7894 6.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -3.4837 5.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 -3.4179 5.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -4.6578 4.8818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -5.8314 4.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7148 -6.6947 5.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -5.4656 3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -6.6546 3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -7.7715 3.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -5.8149 2.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -6.3047 2.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -6.3932 3.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -7.5247 4.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -8.7328 3.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -9.5653 3.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -8.9103 3.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -5.2020 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -5.3383 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -3.9799 2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -3.5060 2.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1499 -2.4653 3.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -1.3012 3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.3678 4.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 0.7738 4.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.5402 5.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -3.1316 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -3.0395 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -2.9253 0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 -2.8086 -0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6969 -4.4034 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -4.8885 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -2.4013 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -2.2582 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 -3.2611 -3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -3.0398 -4.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -1.7491 -5.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.7755 -4.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -0.9604 -3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 0.2599 2.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1986 1.6347 3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -0.6857 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 2.6218 7.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6214 3.3594 8.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 1.3060 7.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -2.1560 -13.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -2.2201 -11.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -2.3222 -12.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -0.7443 -11.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -0.5641 -9.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 1.1741 -8.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 0.5956 -10.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.5880 -9.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 2.6425 -11.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 2.2362 -11.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 1.3733 -8.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.5492 -10.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.1996 -8.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.9191 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.9950 -6.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.6027 -7.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -4.1389 -8.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -3.1065 -7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -4.2815 -6.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -1.1336 -6.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -2.5632 -5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -1.1986 -5.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -4.3833 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -3.0793 -3.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -4.9747 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -5.9978 -4.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -5.6209 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.6822 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -0.7731 -5.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -2.3952 -6.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 -1.4976 -5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -4.6731 -3.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -4.1823 -5.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -3.8585 -4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.0828 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 0.8190 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2790 1.1486 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 -0.5408 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -1.3008 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.3959 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 -0.3881 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.2541 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 3.1266 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 5.2479 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 4.2965 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 4.0187 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 5.2023 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 7.7001 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 7.6978 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 3.2936 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 6.5999 3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 5.4677 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 6.0947 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 5.8423 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 4.5516 3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9034 6.0385 4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 4.0966 4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 4.5512 7.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 3.9601 5.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 6.2432 7.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 5.6278 7.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 5.2263 8.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 3.3169 8.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 2.0323 7.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 3.2927 9.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2298 6.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 5.4265 4.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 5.3499 5.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 4.8833 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 1.8695 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 3.6724 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 3.4522 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 1.8602 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 1.2828 4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 0.0446 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 0.0199 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 1.6602 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 0.3486 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2612 0.2192 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.9796 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.5406 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 1.7222 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.3225 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 4.3501 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 3.3929 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 3.7631 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 2.5195 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 2.7796 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.1805 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.6378 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -0.5618 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.1327 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 1.1435 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.2083 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.5256 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.4564 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -0.4138 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -1.4416 6.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -1.7741 7.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -3.0810 5.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.9081 6.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -3.6339 7.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -4.8091 4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -6.5078 6.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -7.7715 5.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -6.4631 6.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -4.4526 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -6.1005 4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -5.8307 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -4.7574 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -7.2568 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 -6.3537 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -5.4113 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -7.3421 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -7.6318 5.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -9.9290 4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -9.8178 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.7723 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.1612 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 -4.4164 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -3.0471 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -2.1927 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -0.8915 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -1.6913 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.0934 5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.2914 3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -2.8289 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -2.3028 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -4.8092 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -4.6047 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -5.8283 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -1.4167 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -3.1935 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 -4.2447 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -3.8337 -5.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 -1.6270 -6.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 0.2359 -4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -0.1578 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.4440 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 1.8793 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 2.4549 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 1.6778 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -1.1038 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -0.2135 3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -1.5492 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 2.2231 6.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 4.4762 8.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 3.2091 8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 3.0746 9.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 0.5263 7.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 0.9616 7.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 1.2383 8.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 1 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 1 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 1 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 2 0 39 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 1 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 58 61 1 6 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 68 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 76 79 1 6 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 93 95 1 0 93 96 1 6 96 97 2 0 96 98 1 0 98 99 1 0 99100 1 0 99101 1 0 99102 1 6 102103 2 0 102104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 108110 2 0 105111 1 0 111112 2 0 111113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 117119 2 0 114120 1 0 120121 2 0 120122 1 0 122123 1 0 123124 1 0 124125 1 0 123126 1 0 126127 1 0 127128 2 0 128129 1 0 129130 2 0 130131 1 0 131132 2 0 89133 1 0 133134 1 0 133135 1 0 54136 1 0 136137 1 0 136138 1 0 85 81 1 0 132127 1 0 1139 1 0 1140 1 0 1141 1 0 4142 1 0 6143 1 0 6144 1 0 6145 1 0 7146 1 0 7147 1 0 7148 1 0 10149 1 0 11150 1 6 12151 1 0 12152 1 0 12153 1 0 15154 1 0 17155 1 0 17156 1 0 17157 1 0 18158 1 0 18159 1 0 18160 1 0 21161 1 0 22162 1 1 23163 1 0 23164 1 0 23165 1 0 26166 1 0 28167 1 0 28168 1 0 28169 1 0 29170 1 0 29171 1 0 29172 1 0 32173 1 0 34174 1 0 34175 1 0 34176 1 0 35177 1 0 35178 1 0 35179 1 0 38180 1 0 39181 1 1 40182 1 0 40183 1 0 41184 1 0 41185 1 0 43186 1 0 43187 1 0 47188 1 0 49189 1 0 49190 1 0 49191 1 0 50192 1 0 50193 1 0 50194 1 0 53195 1 0 54196 1 6 57197 1 0 59198 1 0 59199 1 0 59200 1 0 60201 1 0 60202 1 0 60203 1 0 63204 1 0 64205 1 0 64206 1 0 67207 1 0 68208 1 1 69209 1 0 69210 1 0 70211 1 1 71212 1 0 71213 1 0 71214 1 0 72215 1 0 72216 1 0 72217 1 0 75218 1 0 77219 1 0 77220 1 0 77221 1 0 78222 1 0 78223 1 0 78224 1 0 82225 1 0 82226 1 0 83227 1 0 83228 1 0 84229 1 0 84230 1 0 85231 1 6 88232 1 0 89233 1 1 92234 1 0 94235 1 0 94236 1 0 94237 1 0 95238 1 0 95239 1 0 95240 1 0 98241 1 0 100242 1 0 100243 1 0 100244 1 0 101245 1 0 101246 1 0 101247 1 0 104248 1 0 105249 1 6 106250 1 0 106251 1 0 107252 1 0 107253 1 0 109254 1 0 109255 1 0 113256 1 0 113257 1 0 114258 1 1 115259 1 0 115260 1 0 116261 1 0 116262 1 0 118263 1 0 118264 1 0 122265 1 0 123266 1 1 124267 1 0 124268 1 0 125269 1 0 126270 1 0 126271 1 0 128272 1 0 129273 1 0 130274 1 0 131275 1 0 132276 1 0 133277 1 6 134278 1 0 134279 1 0 134280 1 0 135281 1 0 135282 1 0 135283 1 0 136284 1 6 137285 1 0 137286 1 0 137287 1 0 138288 1 0 138289 1 0 138290 1 0 M END PDB for NP0011779 (MTC C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.521 -1.883 -12.958 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.714 -0.386 -12.521 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.583 0.139 -13.116 0.00 0.00 O+0 HETATM 4 N UNK 0 -3.772 -0.151 -11.552 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.382 0.672 -10.495 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.609 0.517 -9.515 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.011 2.103 -10.693 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.144 0.008 -9.993 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.872 -1.143 -10.480 0.00 0.00 O+0 HETATM 10 N UNK 0 -1.248 0.607 -9.203 0.00 0.00 N+0 HETATM 11 C UNK 0 0.103 0.219 -9.021 0.00 0.00 C+0 HETATM 12 C UNK 0 0.771 1.139 -7.991 0.00 0.00 C+0 HETATM 13 C UNK 0 0.498 -1.175 -9.026 0.00 0.00 C+0 HETATM 14 O UNK 0 0.061 -2.121 -9.673 0.00 0.00 O+0 HETATM 15 N UNK 0 1.478 -1.321 -7.929 0.00 0.00 N+0 HETATM 16 C UNK 0 1.663 -2.564 -7.266 0.00 0.00 C+0 HETATM 17 C UNK 0 2.681 -3.547 -7.546 0.00 0.00 C+0 HETATM 18 C UNK 0 2.214 -1.753 -5.865 0.00 0.00 C+0 HETATM 19 C UNK 0 0.321 -2.949 -6.818 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.783 -2.545 -7.273 0.00 0.00 O+0 HETATM 21 N UNK 0 0.346 -3.883 -5.636 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.765 -3.930 -4.777 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.664 -5.242 -3.971 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.129 -3.577 -5.070 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.652 -3.890 -6.205 0.00 0.00 O+0 HETATM 26 N UNK 0 -2.917 -2.862 -4.047 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.207 -2.512 -4.372 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.393 -1.753 -5.663 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.903 -3.889 -4.581 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.973 -1.815 -3.290 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.850 -2.381 -2.657 0.00 0.00 O+0 HETATM 32 N UNK 0 -4.628 -0.405 -3.052 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.352 0.263 -2.154 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.698 0.403 -3.241 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.099 -0.386 -1.007 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.331 1.756 -1.935 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.543 2.511 -2.808 0.00 0.00 O+0 HETATM 38 N UNK 0 -5.017 2.047 -0.489 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.360 3.227 0.060 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.450 4.417 -0.889 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.188 4.923 -1.493 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.443 5.961 -0.724 0.00 0.00 C+0 HETATM 43 N UNK 0 -4.031 7.298 -0.851 0.00 0.00 N+0 HETATM 44 O UNK 0 -2.439 5.898 -0.072 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.818 3.712 1.280 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.653 4.060 1.520 0.00 0.00 O+0 HETATM 47 N UNK 0 -5.778 3.877 2.409 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.374 4.606 3.539 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.488 5.762 3.206 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.837 5.442 3.489 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.341 4.168 4.906 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.399 4.001 5.616 0.00 0.00 O+0 HETATM 53 N UNK 0 -4.041 3.890 5.450 0.00 0.00 N+0 HETATM 54 C UNK 0 -3.637 3.367 6.616 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.304 3.520 7.200 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.187 3.358 8.404 0.00 0.00 O+0 HETATM 57 N UNK 0 -1.166 3.862 6.370 0.00 0.00 N+0 HETATM 58 C UNK 0 0.090 4.108 7.050 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.264 5.416 7.917 0.00 0.00 C+0 HETATM 60 C UNK 0 0.495 3.079 8.065 0.00 0.00 C+0 HETATM 61 C UNK 0 1.135 4.632 6.207 0.00 0.00 C+0 HETATM 62 O UNK 0 0.898 5.629 5.435 0.00 0.00 O+0 HETATM 63 N UNK 0 2.451 4.073 6.145 0.00 0.00 N+0 HETATM 64 C UNK 0 3.403 4.759 5.239 0.00 0.00 C+0 HETATM 65 C UNK 0 4.232 3.786 4.593 0.00 0.00 C+0 HETATM 66 O UNK 0 4.282 2.598 5.135 0.00 0.00 O+0 HETATM 67 N UNK 0 4.826 3.976 3.324 0.00 0.00 N+0 HETATM 68 C UNK 0 5.375 2.774 2.637 0.00 0.00 C+0 HETATM 69 C UNK 0 6.807 2.953 2.395 0.00 0.00 C+0 HETATM 70 C UNK 0 7.476 1.629 2.095 0.00 0.00 C+0 HETATM 71 C UNK 0 7.108 0.681 3.269 0.00 0.00 C+0 HETATM 72 C UNK 0 7.398 0.987 0.827 0.00 0.00 C+0 HETATM 73 C UNK 0 4.465 2.921 1.416 0.00 0.00 C+0 HETATM 74 O UNK 0 4.449 4.096 0.974 0.00 0.00 O+0 HETATM 75 N UNK 0 3.677 1.946 0.865 0.00 0.00 N+0 HETATM 76 C UNK 0 2.780 2.230 -0.253 0.00 0.00 C+0 HETATM 77 C UNK 0 3.684 2.502 -1.485 0.00 0.00 C+0 HETATM 78 C UNK 0 2.063 3.462 0.111 0.00 0.00 C+0 HETATM 79 C UNK 0 1.882 1.123 -0.583 0.00 0.00 C+0 HETATM 80 O UNK 0 2.253 -0.008 -0.082 0.00 0.00 O+0 HETATM 81 N UNK 0 0.710 1.149 -1.255 0.00 0.00 N+0 HETATM 82 C UNK 0 0.303 2.102 -2.305 0.00 0.00 C+0 HETATM 83 C UNK 0 0.234 0.895 -3.377 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.349 -0.284 -2.571 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.534 0.329 -1.253 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.925 -0.197 -0.010 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.042 -0.825 0.020 0.00 0.00 O+0 HETATM 88 N UNK 0 -0.215 -0.061 1.224 0.00 0.00 N+0 HETATM 89 C UNK 0 -0.772 -0.380 2.438 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.804 -1.485 3.303 0.00 0.00 C+0 HETATM 91 O UNK 0 -1.080 -2.638 2.762 0.00 0.00 O+0 HETATM 92 N UNK 0 -0.488 -1.386 4.686 0.00 0.00 N+0 HETATM 93 C UNK 0 -0.496 -2.347 5.743 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.245 -1.483 6.825 0.00 0.00 C+0 HETATM 95 C UNK 0 0.783 -2.789 6.292 0.00 0.00 C+0 HETATM 96 C UNK 0 -1.360 -3.484 5.314 0.00 0.00 C+0 HETATM 97 O UNK 0 -2.580 -3.418 5.239 0.00 0.00 O+0 HETATM 98 N UNK 0 -0.740 -4.658 4.882 0.00 0.00 N+0 HETATM 99 C UNK 0 -1.465 -5.831 4.315 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.715 -6.695 5.570 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.649 -5.466 3.605 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.421 -6.655 3.525 0.00 0.00 C+0 HETATM 103 O UNK 0 -0.469 -7.771 3.568 0.00 0.00 O+0 HETATM 104 N UNK 0 0.559 -5.815 2.909 0.00 0.00 N+0 HETATM 105 C UNK 0 1.816 -6.305 2.336 0.00 0.00 C+0 HETATM 106 C UNK 0 2.828 -6.393 3.518 0.00 0.00 C+0 HETATM 107 C UNK 0 2.414 -7.525 4.438 0.00 0.00 C+0 HETATM 108 C UNK 0 2.511 -8.733 3.534 0.00 0.00 C+0 HETATM 109 N UNK 0 1.431 -9.565 3.253 0.00 0.00 N+0 HETATM 110 O UNK 0 3.690 -8.910 3.004 0.00 0.00 O+0 HETATM 111 C UNK 0 2.318 -5.202 1.413 0.00 0.00 C+0 HETATM 112 O UNK 0 2.447 -5.338 0.268 0.00 0.00 O+0 HETATM 113 C UNK 0 2.640 -3.980 2.190 0.00 0.00 C+0 HETATM 114 C UNK 0 4.050 -3.506 2.241 0.00 0.00 C+0 HETATM 115 C UNK 0 4.150 -2.465 3.277 0.00 0.00 C+0 HETATM 116 C UNK 0 3.292 -1.301 3.031 0.00 0.00 C+0 HETATM 117 C UNK 0 3.434 -0.368 4.204 0.00 0.00 C+0 HETATM 118 N UNK 0 2.585 0.774 4.273 0.00 0.00 N+0 HETATM 119 O UNK 0 4.309 -0.540 5.072 0.00 0.00 O+0 HETATM 120 C UNK 0 4.482 -3.132 0.836 0.00 0.00 C+0 HETATM 121 O UNK 0 3.639 -3.039 -0.071 0.00 0.00 O+0 HETATM 122 N UNK 0 5.852 -2.925 0.624 0.00 0.00 N+0 HETATM 123 C UNK 0 6.550 -2.809 -0.643 0.00 0.00 C+0 HETATM 124 C UNK 0 6.697 -4.403 -0.868 0.00 0.00 C+0 HETATM 125 O UNK 0 5.468 -4.888 -1.208 0.00 0.00 O+0 HETATM 126 C UNK 0 5.643 -2.401 -1.827 0.00 0.00 C+0 HETATM 127 C UNK 0 6.437 -2.258 -3.019 0.00 0.00 C+0 HETATM 128 C UNK 0 6.749 -3.261 -3.945 0.00 0.00 C+0 HETATM 129 C UNK 0 7.454 -3.040 -4.981 0.00 0.00 C+0 HETATM 130 C UNK 0 8.015 -1.749 -5.222 0.00 0.00 C+0 HETATM 131 C UNK 0 7.751 -0.776 -4.352 0.00 0.00 C+0 HETATM 132 C UNK 0 6.982 -0.960 -3.293 0.00 0.00 C+0 HETATM 133 C UNK 0 -2.180 0.260 2.530 0.00 0.00 C+0 HETATM 134 C UNK 0 -2.199 1.635 3.047 0.00 0.00 C+0 HETATM 135 C UNK 0 -3.180 -0.686 3.069 0.00 0.00 C+0 HETATM 136 C UNK 0 -4.625 2.622 7.447 0.00 0.00 C+0 HETATM 137 C UNK 0 -5.621 3.359 8.228 0.00 0.00 C+0 HETATM 138 C UNK 0 -4.155 1.306 7.916 0.00 0.00 C+0 HETATM 139 H UNK 0 -5.234 -2.156 -13.667 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.221 -2.220 -11.973 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.670 -2.322 -12.634 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.726 -0.744 -11.863 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.583 -0.564 -9.270 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.649 1.174 -8.760 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.477 0.596 -10.315 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.107 2.588 -9.690 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.721 2.643 -11.309 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.931 2.236 -11.028 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.639 1.373 -8.515 0.00 0.00 H+0 HETATM 150 H UNK 0 0.624 0.549 -10.049 0.00 0.00 H+0 HETATM 151 H UNK 0 0.677 2.200 -8.256 0.00 0.00 H+0 HETATM 152 H UNK 0 1.812 0.919 -7.863 0.00 0.00 H+0 HETATM 153 H UNK 0 0.246 0.995 -6.971 0.00 0.00 H+0 HETATM 154 H UNK 0 2.045 -0.603 -7.719 0.00 0.00 H+0 HETATM 155 H UNK 0 2.630 -4.139 -8.537 0.00 0.00 H+0 HETATM 156 H UNK 0 3.728 -3.107 -7.563 0.00 0.00 H+0 HETATM 157 H UNK 0 2.705 -4.282 -6.691 0.00 0.00 H+0 HETATM 158 H UNK 0 2.957 -1.134 -6.256 0.00 0.00 H+0 HETATM 159 H UNK 0 2.320 -2.563 -5.195 0.00 0.00 H+0 HETATM 160 H UNK 0 1.217 -1.199 -5.781 0.00 0.00 H+0 HETATM 161 H UNK 0 1.248 -4.383 -5.570 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.512 -3.079 -3.900 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.945 -4.975 -2.895 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.405 -5.998 -4.332 0.00 0.00 H+0 HETATM 165 H UNK 0 0.315 -5.621 -3.969 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.433 -2.682 -3.149 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.827 -0.773 -5.709 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.335 -2.395 -6.525 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.507 -1.498 -5.643 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.329 -4.673 -3.992 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.953 -4.182 -5.628 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.899 -3.858 -4.120 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.772 -0.083 -3.571 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.474 0.819 -2.635 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.279 1.149 -3.953 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.806 -0.541 -3.659 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.743 -1.301 -0.631 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.089 0.396 -0.160 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.233 -0.388 -1.240 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.410 1.254 -0.053 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.599 3.127 0.211 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.797 5.248 -0.134 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.306 4.297 -1.560 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.438 4.019 -1.428 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.279 5.202 -2.494 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.215 7.700 -1.731 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.258 7.698 0.070 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.636 3.294 2.380 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.685 6.600 3.868 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.399 5.468 3.278 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.704 6.095 2.150 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.774 5.842 2.512 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.539 4.552 3.464 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.903 6.038 4.343 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.230 4.097 4.705 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.957 4.551 7.248 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.331 3.960 5.356 0.00 0.00 H+0 HETATM 198 H UNK 0 0.349 6.243 7.538 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.346 5.628 7.716 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.101 5.226 8.959 0.00 0.00 H+0 HETATM 201 H UNK 0 1.573 3.317 8.296 0.00 0.00 H+0 HETATM 202 H UNK 0 0.415 2.032 7.756 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.011 3.293 9.062 0.00 0.00 H+0 HETATM 204 H UNK 0 2.760 3.230 6.630 0.00 0.00 H+0 HETATM 205 H UNK 0 2.956 5.426 4.547 0.00 0.00 H+0 HETATM 206 H UNK 0 4.090 5.350 5.952 0.00 0.00 H+0 HETATM 207 H UNK 0 4.916 4.883 2.960 0.00 0.00 H+0 HETATM 208 H UNK 0 5.204 1.869 3.159 0.00 0.00 H+0 HETATM 209 H UNK 0 7.378 3.672 2.917 0.00 0.00 H+0 HETATM 210 H UNK 0 6.851 3.452 1.297 0.00 0.00 H+0 HETATM 211 H UNK 0 8.613 1.860 2.308 0.00 0.00 H+0 HETATM 212 H UNK 0 6.870 1.283 4.166 0.00 0.00 H+0 HETATM 213 H UNK 0 6.218 0.045 2.951 0.00 0.00 H+0 HETATM 214 H UNK 0 7.944 0.020 3.453 0.00 0.00 H+0 HETATM 215 H UNK 0 7.614 1.660 -0.035 0.00 0.00 H+0 HETATM 216 H UNK 0 6.538 0.349 0.659 0.00 0.00 H+0 HETATM 217 H UNK 0 8.261 0.219 0.804 0.00 0.00 H+0 HETATM 218 H UNK 0 3.757 0.980 1.154 0.00 0.00 H+0 HETATM 219 H UNK 0 3.549 3.541 -1.843 0.00 0.00 H+0 HETATM 220 H UNK 0 3.443 1.722 -2.262 0.00 0.00 H+0 HETATM 221 H UNK 0 4.731 2.322 -1.280 0.00 0.00 H+0 HETATM 222 H UNK 0 2.502 4.350 -0.447 0.00 0.00 H+0 HETATM 223 H UNK 0 0.990 3.393 -0.036 0.00 0.00 H+0 HETATM 224 H UNK 0 2.181 3.763 1.188 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.668 2.519 -2.339 0.00 0.00 H+0 HETATM 226 H UNK 0 1.111 2.780 -2.548 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.245 1.181 -4.267 0.00 0.00 H+0 HETATM 228 H UNK 0 1.339 0.638 -3.462 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.296 -0.562 -3.135 0.00 0.00 H+0 HETATM 230 H UNK 0 0.341 -1.133 -2.589 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.402 1.143 -1.466 0.00 0.00 H+0 HETATM 232 H UNK 0 0.735 0.208 1.152 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.169 0.526 3.102 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.051 -0.456 4.997 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.872 -0.414 6.623 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.312 -1.442 6.454 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.024 -1.774 7.797 0.00 0.00 H+0 HETATM 238 H UNK 0 1.562 -3.081 5.609 0.00 0.00 H+0 HETATM 239 H UNK 0 1.244 -1.908 6.915 0.00 0.00 H+0 HETATM 240 H UNK 0 0.664 -3.634 7.071 0.00 0.00 H+0 HETATM 241 H UNK 0 0.321 -4.809 4.917 0.00 0.00 H+0 HETATM 242 H UNK 0 -0.774 -6.508 6.160 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.526 -7.771 5.235 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.571 -6.463 6.143 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.986 -4.453 3.524 0.00 0.00 H+0 HETATM 246 H UNK 0 -3.553 -6.101 4.055 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.684 -5.831 2.508 0.00 0.00 H+0 HETATM 248 H UNK 0 0.384 -4.757 2.780 0.00 0.00 H+0 HETATM 249 H UNK 0 1.718 -7.257 1.913 0.00 0.00 H+0 HETATM 250 H UNK 0 3.821 -6.354 3.196 0.00 0.00 H+0 HETATM 251 H UNK 0 2.605 -5.411 4.049 0.00 0.00 H+0 HETATM 252 H UNK 0 1.458 -7.342 4.906 0.00 0.00 H+0 HETATM 253 H UNK 0 3.268 -7.632 5.163 0.00 0.00 H+0 HETATM 254 H UNK 0 0.857 -9.929 4.021 0.00 0.00 H+0 HETATM 255 H UNK 0 1.178 -9.818 2.262 0.00 0.00 H+0 HETATM 256 H UNK 0 1.996 -3.772 3.047 0.00 0.00 H+0 HETATM 257 H UNK 0 2.142 -3.161 1.435 0.00 0.00 H+0 HETATM 258 H UNK 0 4.681 -4.416 2.485 0.00 0.00 H+0 HETATM 259 H UNK 0 3.728 -3.047 4.237 0.00 0.00 H+0 HETATM 260 H UNK 0 5.178 -2.193 3.616 0.00 0.00 H+0 HETATM 261 H UNK 0 3.490 -0.892 2.072 0.00 0.00 H+0 HETATM 262 H UNK 0 2.215 -1.691 3.018 0.00 0.00 H+0 HETATM 263 H UNK 0 2.252 1.093 5.184 0.00 0.00 H+0 HETATM 264 H UNK 0 2.351 1.291 3.409 0.00 0.00 H+0 HETATM 265 H UNK 0 6.462 -2.829 1.502 0.00 0.00 H+0 HETATM 266 H UNK 0 7.415 -2.303 -0.680 0.00 0.00 H+0 HETATM 267 H UNK 0 6.706 -4.809 0.259 0.00 0.00 H+0 HETATM 268 H UNK 0 7.624 -4.605 -1.232 0.00 0.00 H+0 HETATM 269 H UNK 0 5.351 -5.828 -1.061 0.00 0.00 H+0 HETATM 270 H UNK 0 5.115 -1.417 -1.563 0.00 0.00 H+0 HETATM 271 H UNK 0 4.941 -3.193 -1.889 0.00 0.00 H+0 HETATM 272 H UNK 0 6.313 -4.245 -3.673 0.00 0.00 H+0 HETATM 273 H UNK 0 7.747 -3.834 -5.691 0.00 0.00 H+0 HETATM 274 H UNK 0 8.672 -1.627 -6.095 0.00 0.00 H+0 HETATM 275 H UNK 0 8.126 0.236 -4.656 0.00 0.00 H+0 HETATM 276 H UNK 0 6.724 -0.158 -2.605 0.00 0.00 H+0 HETATM 277 H UNK 0 -2.483 0.444 1.401 0.00 0.00 H+0 HETATM 278 H UNK 0 -3.266 1.879 3.425 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.794 2.455 2.480 0.00 0.00 H+0 HETATM 280 H UNK 0 -1.657 1.678 4.086 0.00 0.00 H+0 HETATM 281 H UNK 0 -2.754 -1.104 4.014 0.00 0.00 H+0 HETATM 282 H UNK 0 -4.149 -0.214 3.323 0.00 0.00 H+0 HETATM 283 H UNK 0 -3.354 -1.549 2.354 0.00 0.00 H+0 HETATM 284 H UNK 0 -5.396 2.223 6.527 0.00 0.00 H+0 HETATM 285 H UNK 0 -5.408 4.476 8.350 0.00 0.00 H+0 HETATM 286 H UNK 0 -6.676 3.209 8.121 0.00 0.00 H+0 HETATM 287 H UNK 0 -5.392 3.075 9.375 0.00 0.00 H+0 HETATM 288 H UNK 0 -4.936 0.526 7.704 0.00 0.00 H+0 HETATM 289 H UNK 0 -3.287 0.962 7.225 0.00 0.00 H+0 HETATM 290 H UNK 0 -3.878 1.238 8.970 0.00 0.00 H+0 CONECT 1 2 139 140 141 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 142 CONECT 5 4 6 7 8 CONECT 6 5 143 144 145 CONECT 7 5 146 147 148 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 149 CONECT 11 10 12 13 150 CONECT 12 11 151 152 153 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 154 CONECT 16 15 17 18 19 CONECT 17 16 155 156 157 CONECT 18 16 158 159 160 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 161 CONECT 22 21 23 24 162 CONECT 23 22 163 164 165 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 166 CONECT 27 26 28 29 30 CONECT 28 27 167 168 169 CONECT 29 27 170 171 172 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 173 CONECT 33 32 34 35 36 CONECT 34 33 174 175 176 CONECT 35 33 177 178 179 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 180 CONECT 39 38 40 45 181 CONECT 40 39 41 182 183 CONECT 41 40 42 184 185 CONECT 42 41 43 44 CONECT 43 42 186 187 CONECT 44 42 CONECT 45 39 46 47 CONECT 46 45 CONECT 47 45 48 188 CONECT 48 47 49 50 51 CONECT 49 48 189 190 191 CONECT 50 48 192 193 194 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 195 CONECT 54 53 55 136 196 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 197 CONECT 58 57 59 60 61 CONECT 59 58 198 199 200 CONECT 60 58 201 202 203 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 204 CONECT 64 63 65 205 206 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 207 CONECT 68 67 69 73 208 CONECT 69 68 70 209 210 CONECT 70 69 71 72 211 CONECT 71 70 212 213 214 CONECT 72 70 215 216 217 CONECT 73 68 74 75 CONECT 74 73 CONECT 75 73 76 218 CONECT 76 75 77 78 79 CONECT 77 76 219 220 221 CONECT 78 76 222 223 224 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 225 226 CONECT 83 82 84 227 228 CONECT 84 83 85 229 230 CONECT 85 84 86 81 231 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 232 CONECT 89 88 90 133 233 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 234 CONECT 93 92 94 95 96 CONECT 94 93 235 236 237 CONECT 95 93 238 239 240 CONECT 96 93 97 98 CONECT 97 96 CONECT 98 96 99 241 CONECT 99 98 100 101 102 CONECT 100 99 242 243 244 CONECT 101 99 245 246 247 CONECT 102 99 103 104 CONECT 103 102 CONECT 104 102 105 248 CONECT 105 104 106 111 249 CONECT 106 105 107 250 251 CONECT 107 106 108 252 253 CONECT 108 107 109 110 CONECT 109 108 254 255 CONECT 110 108 CONECT 111 105 112 113 CONECT 112 111 CONECT 113 111 114 256 257 CONECT 114 113 115 120 258 CONECT 115 114 116 259 260 CONECT 116 115 117 261 262 CONECT 117 116 118 119 CONECT 118 117 263 264 CONECT 119 117 CONECT 120 114 121 122 CONECT 121 120 CONECT 122 120 123 265 CONECT 123 122 124 126 266 CONECT 124 123 125 267 268 CONECT 125 124 269 CONECT 126 123 127 270 271 CONECT 127 126 128 132 CONECT 128 127 129 272 CONECT 129 128 130 273 CONECT 130 129 131 274 CONECT 131 130 132 275 CONECT 132 131 127 276 CONECT 133 89 134 135 277 CONECT 134 133 278 279 280 CONECT 135 133 281 282 283 CONECT 136 54 137 138 284 CONECT 137 136 285 286 287 CONECT 138 136 288 289 290 CONECT 139 1 CONECT 140 1 CONECT 141 1 CONECT 142 4 CONECT 143 6 CONECT 144 6 CONECT 145 6 CONECT 146 7 CONECT 147 7 CONECT 148 7 CONECT 149 10 CONECT 150 11 CONECT 151 12 CONECT 152 12 CONECT 153 12 CONECT 154 15 CONECT 155 17 CONECT 156 17 CONECT 157 17 CONECT 158 18 CONECT 159 18 CONECT 160 18 CONECT 161 21 CONECT 162 22 CONECT 163 23 CONECT 164 23 CONECT 165 23 CONECT 166 26 CONECT 167 28 CONECT 168 28 CONECT 169 28 CONECT 170 29 CONECT 171 29 CONECT 172 29 CONECT 173 32 CONECT 174 34 CONECT 175 34 CONECT 176 34 CONECT 177 35 CONECT 178 35 CONECT 179 35 CONECT 180 38 CONECT 181 39 CONECT 182 40 CONECT 183 40 CONECT 184 41 CONECT 185 41 CONECT 186 43 CONECT 187 43 CONECT 188 47 CONECT 189 49 CONECT 190 49 CONECT 191 49 CONECT 192 50 CONECT 193 50 CONECT 194 50 CONECT 195 53 CONECT 196 54 CONECT 197 57 CONECT 198 59 CONECT 199 59 CONECT 200 59 CONECT 201 60 CONECT 202 60 CONECT 203 60 CONECT 204 63 CONECT 205 64 CONECT 206 64 CONECT 207 67 CONECT 208 68 CONECT 209 69 CONECT 210 69 CONECT 211 70 CONECT 212 71 CONECT 213 71 CONECT 214 71 CONECT 215 72 CONECT 216 72 CONECT 217 72 CONECT 218 75 CONECT 219 77 CONECT 220 77 CONECT 221 77 CONECT 222 78 CONECT 223 78 CONECT 224 78 CONECT 225 82 CONECT 226 82 CONECT 227 83 CONECT 228 83 CONECT 229 84 CONECT 230 84 CONECT 231 85 CONECT 232 88 CONECT 233 89 CONECT 234 92 CONECT 235 94 CONECT 236 94 CONECT 237 94 CONECT 238 95 CONECT 239 95 CONECT 240 95 CONECT 241 98 CONECT 242 100 CONECT 243 100 CONECT 244 100 CONECT 245 101 CONECT 246 101 CONECT 247 101 CONECT 248 104 CONECT 249 105 CONECT 250 106 CONECT 251 106 CONECT 252 107 CONECT 253 107 CONECT 254 109 CONECT 255 109 CONECT 256 113 CONECT 257 113 CONECT 258 114 CONECT 259 115 CONECT 260 115 CONECT 261 116 CONECT 262 116 CONECT 263 118 CONECT 264 118 CONECT 265 122 CONECT 266 123 CONECT 267 124 CONECT 268 124 CONECT 269 125 CONECT 270 126 CONECT 271 126 CONECT 272 128 CONECT 273 129 CONECT 274 130 CONECT 275 131 CONECT 276 132 CONECT 277 133 CONECT 278 134 CONECT 279 134 CONECT 280 134 CONECT 281 135 CONECT 282 135 CONECT 283 135 CONECT 284 136 CONECT 285 137 CONECT 286 137 CONECT 287 137 CONECT 288 138 CONECT 289 138 CONECT 290 138 MASTER 0 0 0 0 0 0 0 0 290 0 582 0 END SMILES for NP0011779 (MTC C)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0011779 (MTC C)InChI=1S/C92H152N22O24/c1-47(2)42-58(71(126)109-92(26,27)83(138)114-41-31-34-59(114)72(127)103-65(48(3)4)73(128)111-91(24,25)82(137)113-88(18,19)78(133)101-56(36-39-62(94)119)60(117)44-54(35-38-61(93)118)69(124)99-55(46-115)43-53-32-29-28-30-33-53)100-64(121)45-96-75(130)84(10,11)110-74(129)66(49(5)6)104-80(135)87(16,17)108-70(125)57(37-40-63(95)120)102-79(134)89(20,21)112-81(136)90(22,23)107-68(123)51(8)98-77(132)86(14,15)106-67(122)50(7)97-76(131)85(12,13)105-52(9)116/h28-30,32-33,47-51,54-59,65-66,115H,31,34-46H2,1-27H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,130)(H,97,131)(H,98,132)(H,99,124)(H,100,121)(H,101,133)(H,102,134)(H,103,127)(H,104,135)(H,105,116)(H,106,122)(H,107,123)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)(H,113,137)/t50-,51+,54-,55+,56+,57+,58+,59-,65-,66-/m0/s1 3D Structure for NP0011779 (MTC C) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C92H152N22O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1950.3580 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1949.13498 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R)-6-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6R)-6-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2R)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)CC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C92H152N22O24/c1-47(2)42-58(71(126)109-92(26,27)83(138)114-41-31-34-59(114)72(127)103-65(48(3)4)73(128)111-91(24,25)82(137)113-88(18,19)78(133)101-56(36-39-62(94)119)60(117)44-54(35-38-61(93)118)69(124)99-55(46-115)43-53-32-29-28-30-33-53)100-64(121)45-96-75(130)84(10,11)110-74(129)66(49(5)6)104-80(135)87(16,17)108-70(125)57(37-40-63(95)120)102-79(134)89(20,21)112-81(136)90(22,23)107-68(123)51(8)98-77(132)86(14,15)106-67(122)50(7)97-76(131)85(12,13)105-52(9)116/h28-30,32-33,47-51,54-59,65-66,115H,31,34-46H2,1-27H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,130)(H,97,131)(H,98,132)(H,99,124)(H,100,121)(H,101,133)(H,102,134)(H,103,127)(H,104,135)(H,105,116)(H,106,122)(H,107,123)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)(H,113,137) | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YHTHRBUDVXMMRI-UHFFFAOYSA-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 | NPA017383 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444878 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587925 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|