Showing NP-Card for CMTI-I (NP0085578)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:05:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:05:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085578 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CMTI-I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CMTI-I is found in Cucurbita maxima . It was first documented in 2003 (PMID: 14550276). Based on a literature review very few articles have been published on Cmti-III. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085578 (CMTI-I)
Mrv1652304292208052D
222224 0 0 1 0 999 V2000
45.3937 -8.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.0212 -8.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8713 -9.5241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.4394 -10.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.0461 -10.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2349 -10.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1268 -9.8797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
44.4016 -9.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6984 -9.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.9732 -9.5244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
42.2699 -9.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5447 -9.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.8415 -9.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40.1163 -9.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4131 -10.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.6878 -9.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
37.9846 -10.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2594 -9.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.5562 -10.1080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.8310 -9.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1277 -10.1461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.4025 -9.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
33.6993 -10.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9741 -9.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.2709 -10.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
31.5457 -9.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8424 -10.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.1172 -9.8670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.4140 -10.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6888 -9.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9856 -10.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.2604 -9.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5571 -10.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.8319 -9.9812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.1287 -10.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4035 -10.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7003 -10.4506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.9751 -10.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2718 -10.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5466 -10.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.8434 -10.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1182 -10.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4150 -10.5648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6898 -10.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9865 -10.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2613 -10.2095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5581 -10.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8329 -10.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1297 -10.6790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4045 -10.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7012 -10.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9760 -10.3237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2728 -10.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5476 -10.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8444 -10.7932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1192 -10.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4159 -10.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6907 -10.4379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9875 -10.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2623 -10.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5591 -10.9074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8338 -10.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 -10.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 -10.5521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7022 -10.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -10.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 -11.0216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5485 -10.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 -11.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 -10.6663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5831 -11.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -10.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0116 -11.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -10.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 -11.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 -10.7805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1872 -9.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 -9.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 -8.6997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8027 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -7.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 -7.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -5.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -5.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 -8.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -8.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -7.4817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 -9.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -11.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -12.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 -12.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 -13.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 -13.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5277 -13.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 -12.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7805 -14.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -9.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -11.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -9.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 -9.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 -9.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 -9.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 -8.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 -8.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 -9.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 -11.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -12.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 -13.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -13.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 -13.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -11.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -9.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 -9.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -9.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -8.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8119 -9.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5810 -11.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -12.1635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -11.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 -9.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9435 -9.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3720 -9.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0972 -9.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8663 -11.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1631 -12.0493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.2948 -11.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9540 -9.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2288 -9.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2069 -8.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9101 -7.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4817 -7.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3825 -9.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1516 -11.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5801 -11.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2393 -9.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5141 -8.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8109 -9.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4922 -8.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6678 -9.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4369 -11.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7337 -11.8209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.8654 -11.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5247 -9.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7994 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0962 -9.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7775 -8.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9531 -9.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7222 -11.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0190 -11.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1507 -11.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8100 -9.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0848 -8.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3815 -9.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0628 -7.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2384 -9.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0076 -11.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7328 -11.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7547 -12.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4799 -12.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5019 -13.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.4360 -11.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.0953 -9.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3701 -8.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3481 -7.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6229 -7.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6009 -6.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.5237 -9.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2929 -11.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5896 -11.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33.7213 -11.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.3806 -8.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6554 -8.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6334 -7.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3366 -7.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9082 -7.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8090 -8.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5782 -10.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8749 -11.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8969 -12.1888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35.1937 -12.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0066 -10.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.6659 -8.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9407 -8.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2374 -8.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9187 -7.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0943 -8.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.8635 -10.8185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40.1602 -11.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4350 -10.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5887 -11.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2919 -10.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.9512 -8.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6544 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6324 -7.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3357 -7.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.3137 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5885 -5.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.0169 -5.7561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.3796 -8.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.7988 -8.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
47.4264 -8.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2764 -9.7839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46.9488 -7.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.3212 -7.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.4711 -6.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
47.2487 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.3987 -5.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.8763 -6.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8436 -5.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.9935 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3660 -4.3969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
45.5159 -3.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.8883 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0383 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4107 -1.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.5607 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9331 -0.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.3383 -0.6163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.5884 -4.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.7711 -4.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.5436 -7.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 39 1 6 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
58 57 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
64 63 1 6 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
67 66 1 1 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
79 78 1 1 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 2 0 0 0 0
80 86 2 0 0 0 0
79 87 1 0 0 0 0
87 88 1 0 0 0 0
77 89 2 0 0 0 0
76 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
91 96 1 0 0 0 0
94 97 1 0 0 0 0
74 98 2 0 0 0 0
71 99 2 0 0 0 0
70100 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
101105 1 0 0 0 0
68106 2 0 0 0 0
67107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 2 0 0 0 0
65112 2 0 0 0 0
64113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
62117 2 0 0 0 0
61118 1 0 0 0 0
118119 1 0 0 0 0
59120 2 0 0 0 0
58121 1 0 0 0 0
121122 1 0 0 0 0
121123 1 0 0 0 0
56124 2 0 0 0 0
55125 1 0 0 0 0
125126 1 0 0 0 0
53127 2 0 0 0 0
52128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
130132 2 0 0 0 0
50133 2 0 0 0 0
49134 1 1 0 0 0
47135 2 0 0 0 0
46136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
137139 1 0 0 0 0
44140 2 0 0 0 0
43141 1 0 0 0 0
141142 1 0 0 0 0
41143 2 0 0 0 0
40144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
145147 2 0 0 0 0
38148 2 0 0 0 0
37149 1 0 0 0 0
149150 1 0 0 0 0
35151 2 0 0 0 0
34152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
153155 2 0 0 0 0
32156 2 0 0 0 0
31157 1 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
29162 2 0 0 0 0
28163 1 0 0 0 0
163164 1 0 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
26168 2 0 0 0 0
25169 1 0 0 0 0
169170 1 0 0 0 0
23171 2 0 0 0 0
22172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
174175 1 0 0 0 0
174176 2 0 0 0 0
20177 2 0 0 0 0
19178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
17182 2 0 0 0 0
16183 1 0 0 0 0
183184 1 0 0 0 0
184185 1 0 0 0 0
184186 1 0 0 0 0
14187 2 0 0 0 0
13188 1 0 0 0 0
188189 1 0 0 0 0
189190 1 0 0 0 0
188191 1 1 0 0 0
11192 2 0 0 0 0
10193 1 0 0 0 0
193194 1 0 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
196197 1 0 0 0 0
197198 1 0 0 0 0
197199 2 0 0 0 0
8200 2 0 0 0 0
2201 1 0 0 0 0
201202 1 0 0 0 0
202203 1 0 0 0 0
201204 1 1 0 0 0
204205 1 0 0 0 0
205206 1 0 0 0 0
206207 1 0 0 0 0
207208 1 0 0 0 0
207209 1 0 0 0 0
206210 1 1 0 0 0
210211 1 0 0 0 0
211212 1 0 0 0 0
212213 1 0 0 0 0
213214 1 0 0 0 0
214215 1 0 0 0 0
215216 1 0 0 0 0
216217 1 0 0 0 0
217218 1 0 0 0 0
217219 2 0 0 0 0
212220 1 1 0 0 0
211221 2 0 0 0 0
205222 2 0 0 0 0
M END
3D MOL for NP0085578 (CMTI-I)
RDKit 3D
443445 0 0 0 0 0 0 0 0999 V2000
8.0307 -9.6727 6.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -9.1141 6.8602 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 -8.1486 6.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3851 -7.8406 4.9316 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6060 -7.4239 6.5662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 -6.0238 6.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 -5.1131 7.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -3.6657 6.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 -3.0474 7.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6868 -3.6319 6.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -1.5700 6.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -0.9581 7.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 -0.8624 6.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 0.5369 5.8666 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0893 1.4008 6.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 1.1315 7.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 2.5532 5.8305 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 3.4255 6.5395 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4868 4.4385 7.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 5.4425 5.9414 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 3.7617 5.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2309 2.9712 4.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4749 4.8376 5.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 5.9869 6.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 7.1585 5.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.5455 5.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 5.1089 5.3614 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3332 4.7326 4.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 3.4827 3.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 5.6520 3.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 5.3195 1.8475 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0551 6.5540 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 7.1261 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 7.3489 3.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 6.0909 4.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4419 5.9675 5.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 4.6491 6.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 7.0003 6.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5496 7.0521 7.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 4.9570 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 4.9512 1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 4.6394 -0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 4.1908 -1.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0269 5.2872 -2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 6.3889 -2.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 5.0580 -3.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 6.1859 -4.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0242 7.0048 -4.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 8.2469 -4.7417 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2308 8.1354 -6.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 8.9995 -3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 5.5744 -6.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 4.2306 -5.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 6.0040 -7.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 4.9470 -8.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7287 5.2726 -9.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 4.2406 -10.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 4.7269 -11.8026 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 3.4559 -13.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 4.7664 -8.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 5.7731 -9.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 3.4858 -9.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 3.0029 -9.6405 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5199 3.8618 -8.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 3.4072 -9.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9919 4.2387 -9.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1220 3.9974 -9.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 5.2424 -8.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 1.6145 -9.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 1.1010 -8.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5926 0.7128 -9.6666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 -0.6633 -9.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4745 -1.5931 -9.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -1.8486 -11.3743 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 -0.4598 -7.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 0.7027 -7.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -1.4894 -6.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 -1.1717 -5.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0395 -0.8550 -4.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -1.9218 -4.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 -1.4293 -4.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -2.4372 -4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 -1.8453 -3.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 -2.0443 -4.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9157 -3.0277 -4.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 -1.8593 -3.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 -2.6580 -2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7348 -1.8027 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5970 -2.4874 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9928 -1.4661 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8403 -2.1214 2.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0179 -2.7159 1.5723 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 -3.8684 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 -3.9306 -1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3048 -4.9636 -1.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 -6.1821 -0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8205 -5.8805 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 -5.4875 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9866 -5.7745 1.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4127 -4.8228 2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 -6.6685 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 -6.0232 -2.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -7.8749 -1.7781 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 -8.1834 -2.9637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9958 -9.2849 -3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -9.5268 -4.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -8.6720 -2.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -9.6186 -1.9086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -8.0579 -3.3366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6159 -8.3135 -3.3052 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3698 -7.4752 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 -7.5904 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 -8.3882 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -6.6829 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -7.8019 -4.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -7.2265 -5.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -7.9456 -4.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 -7.3214 -6.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0274 -8.3189 -6.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0757 -9.7781 -7.2639 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 -6.2392 -5.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 -6.6527 -4.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -4.9163 -5.9309 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9106 -3.8949 -5.3351 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2566 -3.6918 -5.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1702 -3.2675 -7.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5094 -4.2279 -8.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5830 -2.9457 -7.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8168 -3.9908 -3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 -4.8838 -3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5278 -3.0911 -2.9623 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3448 -3.3453 -1.5675 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0325 -2.5988 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3778 -2.8616 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3338 -2.1755 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2274 -3.2154 0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2042 -2.7972 1.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2370 -3.8869 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3052 -3.7419 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8463 -3.9038 4.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4927 -3.3040 5.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7665 -4.6583 4.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4896 -2.4671 2.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2262 -2.8909 2.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8587 -1.7730 4.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8537 -1.6020 5.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8545 -0.2390 5.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6094 -0.0728 7.0681 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0185 -2.6343 6.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1126 -2.7443 6.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 -3.4223 6.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -4.4706 7.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1369 -4.6459 7.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -3.5930 7.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -5.8456 7.1237 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -5.7754 7.0766 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4593 -6.8835 7.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -8.4571 7.2553 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 -5.9552 5.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 -6.8800 4.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4821 -5.0998 5.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -4.8745 4.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5607 -6.2136 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -7.3070 4.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2610 -8.5153 3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 -6.9999 4.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -3.9702 3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 -4.3366 2.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 -2.7935 2.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 -1.9635 1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0546 -0.8548 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -1.3117 3.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7187 -1.8485 4.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 -2.6568 4.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -1.4842 4.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 -1.2212 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 -1.8653 0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 0.0819 0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 1.0666 -0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1187 1.4970 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 2.4896 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0359 2.2098 -2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 3.3788 -3.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 4.3583 -2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 3.8266 -2.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 2.1969 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 2.0036 1.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 3.4291 0.8061 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 4.3992 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 5.6943 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 5.8388 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 6.7588 2.4013 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 8.0094 1.9002 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7542 9.0699 2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 9.6002 3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 9.0785 4.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 9.5356 5.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 10.6027 5.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 11.1047 6.2181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 11.1350 4.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 10.6654 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 7.6393 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 6.4674 1.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 8.6198 0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 8.6530 -0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5569 9.7526 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 11.3692 -0.1579 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3285 7.3921 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1026 6.3163 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4028 7.3492 -1.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1192 6.1265 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1633 6.2495 -2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3791 7.3625 -3.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9078 5.1378 -3.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 -5.7398 7.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8358 -6.7309 8.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8352 -5.4711 7.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 3.1097 -2.2687 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7192 2.6039 -3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2052 1.9719 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 1.0682 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 0.8644 4.4847 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2018 2.2652 4.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 0.5888 3.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 -8.3008 4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1824 -7.1787 4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8880 -7.9762 7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 -5.8425 6.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 -5.8280 5.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 -5.3055 8.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3264 -5.4414 6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9110 -3.1565 7.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 -3.3766 5.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 -3.1199 8.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 -3.3314 5.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 -3.3479 7.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -1.3549 5.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 0.8313 6.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 2.8668 4.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 2.7451 7.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 3.7665 7.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 4.9429 8.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 6.1301 6.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 5.9494 7.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 6.2368 6.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 8.0763 6.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 7.1648 5.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 7.0350 4.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 6.5176 6.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4817 4.4511 6.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 6.6627 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 4.4111 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 7.3571 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2109 6.4144 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1496 6.4657 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5635 8.0942 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 8.0196 3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2701 7.8778 3.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 5.2232 3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 4.4493 6.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8245 3.8696 5.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 4.6980 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 3.8495 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 4.1629 -3.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 6.7765 -4.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 6.3673 -3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 7.3580 -3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 8.9325 -4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 7.0681 -6.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 8.6641 -6.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 8.6110 -5.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 8.3473 -3.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 9.9039 -4.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 9.3299 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 6.9588 -7.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 3.9799 -7.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 6.2277 -9.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 5.3867 -9.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 4.1109 -11.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 3.2893 -10.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 3.0887 -13.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 3.8275 -14.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 2.5565 -12.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 2.6966 -8.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 3.3224 -10.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 4.8998 -9.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 3.7941 -7.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8341 3.2715 -10.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 2.3971 -9.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5671 5.7503 -7.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 0.8891 -10.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -0.9791 -9.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 -2.5979 -9.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5075 -1.2820 -9.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 -2.5039 -11.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 -2.4737 -6.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 -0.1345 -5.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -0.6314 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 0.0895 -5.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 -2.3060 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -2.8019 -4.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 -0.4374 -4.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 -1.2900 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 -3.3252 -3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 -2.7971 -5.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 -0.8017 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -2.2076 -4.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -1.0576 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 -2.9956 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 -0.8701 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 -1.4955 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4898 -2.9179 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9881 -3.2655 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0620 -1.1125 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 -0.6113 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2124 -1.2716 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2689 -2.7883 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7161 -2.1009 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3364 -3.5791 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 -4.9210 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3843 -6.9465 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 -6.8420 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 -5.1157 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 -3.7872 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 -8.4518 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -7.3360 -3.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 -10.2169 -3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 -8.9068 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 -9.7694 -5.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 -7.2174 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 -9.3395 -3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4810 -7.7118 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 -6.4057 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -7.1480 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 -8.4677 -4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 -6.8991 -6.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5044 -7.9141 -7.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 -8.6761 -6.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 -10.3952 -8.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 -4.6492 -6.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 -2.8710 -5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8427 -2.9259 -5.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7838 -4.6782 -5.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6515 -2.2528 -7.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4093 -5.2511 -7.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -3.7528 -8.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1112 -4.2792 -9.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9498 -2.0071 -7.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2846 -3.7673 -7.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4999 -2.7711 -8.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1000 -2.3430 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0732 -4.4261 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0813 -2.2916 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 -1.7187 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 -3.3059 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4475 -3.7714 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7216 -1.9121 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7313 -4.9006 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7041 -3.9027 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7928 -2.7216 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1660 -4.4399 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4848 -5.4757 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7818 -1.3701 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8650 -1.8139 4.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8504 0.0091 6.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6748 0.5261 4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3242 -0.1396 6.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -3.0792 5.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8451 -4.0825 8.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9911 -6.7121 6.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -4.7762 7.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 -6.8227 7.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 -6.7563 8.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -9.5242 7.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 -4.3059 6.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -4.5884 4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -5.9339 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -6.4804 2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5629 -7.5980 5.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 -8.6870 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -9.3980 3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 -8.1911 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 -5.9481 4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 -7.5697 4.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -7.2928 5.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3424 -2.5263 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 -2.5410 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -0.0828 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 -0.3694 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -2.1079 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 -0.4442 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 -0.5956 5.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 0.5135 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 0.6060 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 1.9256 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 0.6346 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 1.2261 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 5.4246 -2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 4.2846 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 3.7179 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 3.9789 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 4.4791 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 6.6743 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 8.2904 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5772 8.7120 3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 9.9389 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 8.2316 5.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 9.1297 6.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 10.7465 6.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 11.9765 3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 11.1167 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 9.6214 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 8.8305 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9062 9.6659 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4413 9.7488 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 11.3471 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6870 8.1725 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4096 5.3321 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5153 5.8188 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6514 4.7973 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4190 -6.1495 6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 -6.2984 8.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 -6.8095 9.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7631 -7.7323 8.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5361 -5.3439 7.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2046 -6.4035 8.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 -4.6555 8.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 3.5001 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 3.3686 -4.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 2.0453 -3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 1.8320 -3.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 1.3650 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 2.4048 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 0.4538 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2950 1.6654 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 0.3850 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 0.1820 4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 2.2371 4.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 2.6931 5.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 2.8960 3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 -0.4030 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 1.3358 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 0.5207 3.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
221220 1 0
220218 1 0
218219 1 0
218 43 1 0
43 42 1 0
42 40 1 0
40 41 2 0
40 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 2 0
31 30 1 0
30 28 1 0
28 29 2 0
28 27 1 0
27 26 1 0
26 25 1 0
25 24 1 0
24 23 1 0
23 21 1 0
21 22 2 0
21 18 1 0
18 19 1 0
19 20 1 0
18 17 1 0
17 15 1 0
15 16 2 0
15 14 1 0
14 13 1 0
13 11 1 0
11 12 2 0
11 9 1 0
9 10 1 0
9 8 1 0
8 7 1 0
7 6 1 0
6 5 1 0
5 3 1 0
3 4 1 0
3 2 2 0
14222 1 0
222223 1 0
222224 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
47 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
55 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 68 1 0
66 67 2 0
63 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
78 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
87 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98100 1 0
98 99 2 0
96101 1 0
101102 2 0
101103 1 0
103104 1 0
104105 1 0
105106 1 0
104107 1 0
107108 2 0
107109 1 0
109110 1 0
110111 1 0
111112 1 0
112114 1 0
112113 2 0
110115 1 0
115116 2 0
115117 1 0
117118 1 0
118119 1 0
119120 1 0
118121 1 0
121122 2 0
121123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 1 0
126128 1 0
124129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
132134 1 0
134135 2 0
134136 1 0
136137 1 0
137138 1 0
138139 1 0
139140 1 0
140142 1 0
140141 2 0
137143 1 0
143144 2 0
143145 1 0
145146 1 0
146147 1 0
147148 1 0
146149 1 0
149150 2 0
149151 1 0
151152 1 0
152215 1 0
215216 1 0
215217 1 0
152153 1 0
153154 2 0
153155 1 0
155156 1 0
156157 1 0
157158 1 0
156159 1 0
159160 2 0
159161 1 0
161162 1 0
162163 1 0
163164 1 0
164165 1 0
164166 1 0
162167 1 0
167168 2 0
167169 1 0
169170 1 0
170171 1 0
171172 1 0
172173 1 0
173175 1 0
173174 2 0
170176 1 0
176177 2 0
176178 1 0
178179 1 0
179180 1 0
180181 1 0
181182 2 0
182183 1 0
183184 2 0
184185 1 0
179186 1 0
186187 2 0
186188 1 0
188189 1 0
189190 1 0
190191 2 0
190192 1 0
192193 1 0
193194 1 0
194195 1 0
195196 2 0
196197 1 0
197198 2 0
198199 1 0
198200 1 0
200201 2 0
193202 1 0
202203 2 0
202204 1 0
204205 1 0
205206 1 0
206207 1 0
205208 1 0
208209 2 0
208210 1 0
210211 1 0
211212 1 0
212214 1 0
212213 2 0
23 27 1 0
185181 1 0
201195 1 0
221434 1 0
221435 1 0
221436 1 0
220432 1 0
220433 1 0
218428 1 6
219429 1 0
219430 1 0
219431 1 0
43263 1 1
42262 1 0
31252 1 1
32253 1 0
32254 1 0
33255 1 0
33256 1 0
34257 1 0
34258 1 0
35259 1 0
37260 1 0
37261 1 0
38 39 1 0
30251 1 0
27250 1 1
26248 1 0
26249 1 0
25246 1 0
25247 1 0
24244 1 0
24245 1 0
18240 1 1
19241 1 0
19242 1 0
20243 1 0
17239 1 0
14238 1 1
13237 1 0
9234 1 1
10235 1 0
10236 1 0
8232 1 0
8233 1 0
7230 1 0
7231 1 0
6228 1 0
6229 1 0
5227 1 0
4225 1 0
4226 1 0
2 1 1 0
222437 1 6
223438 1 0
223439 1 0
223440 1 0
224441 1 0
224442 1 0
224443 1 0
46264 1 0
47265 1 6
48266 1 0
48267 1 0
49268 1 6
50269 1 0
50270 1 0
50271 1 0
51272 1 0
51273 1 0
51274 1 0
54275 1 0
55276 1 1
56277 1 0
56278 1 0
57279 1 0
57280 1 0
59281 1 0
59282 1 0
59283 1 0
62284 1 0
63285 1 6
64286 1 0
64287 1 0
65288 1 0
65289 1 0
68290 1 0
71291 1 0
72292 1 1
73293 1 0
73294 1 0
74295 1 0
77296 1 0
78297 1 6
79298 1 0
79299 1 0
80300 1 0
80301 1 0
81302 1 0
81303 1 0
82304 1 0
82305 1 0
83306 1 0
83307 1 0
86308 1 0
87309 1 6
88310 1 0
88311 1 0
89312 1 0
89313 1 0
90314 1 0
90315 1 0
91316 1 0
91317 1 0
92318 1 0
92319 1 0
95320 1 0
96321 1 1
97322 1 0
97323 1 0
100324 1 0
103325 1 0
104326 1 6
105327 1 0
105328 1 0
106329 1 0
109330 1 0
110331 1 1
111332 1 0
111333 1 0
114334 1 0
117335 1 0
118336 1 6
119337 1 0
119338 1 0
120339 1 0
123340 1 0
124341 1 6
125342 1 0
125343 1 0
126344 1 1
127345 1 0
127346 1 0
127347 1 0
128348 1 0
128349 1 0
128350 1 0
131351 1 0
132352 1 6
133353 1 0
133354 1 0
133355 1 0
136356 1 0
137357 1 6
138358 1 0
138359 1 0
139360 1 0
139361 1 0
142362 1 0
145363 1 0
146364 1 6
147365 1 0
147366 1 0
148367 1 0
151368 1 0
152369 1 1
215421 1 6
216422 1 0
216423 1 0
216424 1 0
217425 1 0
217426 1 0
217427 1 0
155370 1 0
156371 1 1
157372 1 0
157373 1 0
158374 1 0
161375 1 0
162376 1 1
163377 1 0
163378 1 0
164379 1 1
165380 1 0
165381 1 0
165382 1 0
166383 1 0
166384 1 0
166385 1 0
169386 1 0
170387 1 6
171388 1 0
171389 1 0
172390 1 0
172391 1 0
175392 1 0
178393 1 0
179394 1 6
180395 1 0
180396 1 0
182397 1 0
184398 1 0
185399 1 0
188400 1 0
189401 1 0
189402 1 0
192403 1 0
193404 1 6
194405 1 0
194406 1 0
196407 1 0
197408 1 0
199409 1 0
200410 1 0
201411 1 0
204412 1 0
205413 1 6
206414 1 0
206415 1 0
207416 1 0
210417 1 0
211418 1 0
211419 1 0
214420 1 0
M END
3D SDF for NP0085578 (CMTI-I)
Mrv1652304292208052D
222224 0 0 1 0 999 V2000
45.3937 -8.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.0212 -8.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8713 -9.5241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.4394 -10.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.0461 -10.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2349 -10.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1268 -9.8797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
44.4016 -9.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6984 -9.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.9732 -9.5244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
42.2699 -9.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5447 -9.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.8415 -9.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40.1163 -9.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4131 -10.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.6878 -9.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
37.9846 -10.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2594 -9.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.5562 -10.1080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.8310 -9.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1277 -10.1461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.4025 -9.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
33.6993 -10.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9741 -9.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.2709 -10.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
31.5457 -9.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8424 -10.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.1172 -9.8670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.4140 -10.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6888 -9.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9856 -10.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.2604 -9.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5571 -10.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.8319 -9.9812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.1287 -10.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4035 -10.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7003 -10.4506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.9751 -10.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2718 -10.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5466 -10.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.8434 -10.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1182 -10.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4150 -10.5648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6898 -10.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9865 -10.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2613 -10.2095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5581 -10.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8329 -10.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1297 -10.6790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4045 -10.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7012 -10.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9760 -10.3237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2728 -10.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5476 -10.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8444 -10.7932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1192 -10.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4159 -10.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6907 -10.4379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9875 -10.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2623 -10.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5591 -10.9074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8338 -10.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 -10.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 -10.5521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7022 -10.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -10.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 -11.0216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5485 -10.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 -11.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 -10.6663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5831 -11.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -10.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0116 -11.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -10.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 -11.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 -10.7805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1872 -9.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 -9.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 -8.6997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8027 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -7.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 -7.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -5.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -5.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 -8.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -8.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -7.4817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 -9.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -11.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -12.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 -12.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 -13.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 -13.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5277 -13.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 -12.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7805 -14.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -9.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -11.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -9.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 -9.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 -9.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 -9.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 -8.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 -8.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 -9.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 -11.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -12.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 -13.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -13.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 -13.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -11.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -9.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 -9.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -9.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -8.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8119 -9.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5810 -11.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -12.1635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -11.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 -9.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9435 -9.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3720 -9.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0972 -9.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8663 -11.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1631 -12.0493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.2948 -11.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9540 -9.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2288 -9.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2069 -8.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9101 -7.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4817 -7.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3825 -9.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1516 -11.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5801 -11.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2393 -9.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5141 -8.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8109 -9.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4922 -8.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6678 -9.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4369 -11.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7337 -11.8209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.8654 -11.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5247 -9.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7994 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0962 -9.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7775 -8.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9531 -9.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7222 -11.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0190 -11.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1507 -11.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8100 -9.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0848 -8.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3815 -9.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0628 -7.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2384 -9.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0076 -11.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7328 -11.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7547 -12.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4799 -12.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5019 -13.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.4360 -11.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.0953 -9.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3701 -8.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3481 -7.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6229 -7.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6009 -6.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.5237 -9.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2929 -11.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5896 -11.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33.7213 -11.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.3806 -8.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6554 -8.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6334 -7.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3366 -7.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9082 -7.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8090 -8.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5782 -10.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8749 -11.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8969 -12.1888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35.1937 -12.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0066 -10.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.6659 -8.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9407 -8.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2374 -8.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9187 -7.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0943 -8.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.8635 -10.8185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40.1602 -11.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4350 -10.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5887 -11.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2919 -10.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.9512 -8.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6544 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6324 -7.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3357 -7.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.3137 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5885 -5.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.0169 -5.7561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.3796 -8.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.7988 -8.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
47.4264 -8.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2764 -9.7839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46.9488 -7.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.3212 -7.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.4711 -6.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
47.2487 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.3987 -5.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.8763 -6.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8436 -5.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.9935 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3660 -4.3969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
45.5159 -3.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.8883 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0383 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4107 -1.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.5607 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9331 -0.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.3383 -0.6163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.5884 -4.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.7711 -4.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.5436 -7.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 39 1 6 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
58 57 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
64 63 1 6 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
67 66 1 1 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
79 78 1 1 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 2 0 0 0 0
80 86 2 0 0 0 0
79 87 1 0 0 0 0
87 88 1 0 0 0 0
77 89 2 0 0 0 0
76 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
91 96 1 0 0 0 0
94 97 1 0 0 0 0
74 98 2 0 0 0 0
71 99 2 0 0 0 0
70100 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
101105 1 0 0 0 0
68106 2 0 0 0 0
67107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 2 0 0 0 0
65112 2 0 0 0 0
64113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
62117 2 0 0 0 0
61118 1 0 0 0 0
118119 1 0 0 0 0
59120 2 0 0 0 0
58121 1 0 0 0 0
121122 1 0 0 0 0
121123 1 0 0 0 0
56124 2 0 0 0 0
55125 1 0 0 0 0
125126 1 0 0 0 0
53127 2 0 0 0 0
52128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
130132 2 0 0 0 0
50133 2 0 0 0 0
49134 1 1 0 0 0
47135 2 0 0 0 0
46136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
137139 1 0 0 0 0
44140 2 0 0 0 0
43141 1 0 0 0 0
141142 1 0 0 0 0
41143 2 0 0 0 0
40144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
145147 2 0 0 0 0
38148 2 0 0 0 0
37149 1 0 0 0 0
149150 1 0 0 0 0
35151 2 0 0 0 0
34152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
153155 2 0 0 0 0
32156 2 0 0 0 0
31157 1 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
29162 2 0 0 0 0
28163 1 0 0 0 0
163164 1 0 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
26168 2 0 0 0 0
25169 1 0 0 0 0
169170 1 0 0 0 0
23171 2 0 0 0 0
22172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
174175 1 0 0 0 0
174176 2 0 0 0 0
20177 2 0 0 0 0
19178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
17182 2 0 0 0 0
16183 1 0 0 0 0
183184 1 0 0 0 0
184185 1 0 0 0 0
184186 1 0 0 0 0
14187 2 0 0 0 0
13188 1 0 0 0 0
188189 1 0 0 0 0
189190 1 0 0 0 0
188191 1 1 0 0 0
11192 2 0 0 0 0
10193 1 0 0 0 0
193194 1 0 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
196197 1 0 0 0 0
197198 1 0 0 0 0
197199 2 0 0 0 0
8200 2 0 0 0 0
2201 1 0 0 0 0
201202 1 0 0 0 0
202203 1 0 0 0 0
201204 1 1 0 0 0
204205 1 0 0 0 0
205206 1 0 0 0 0
206207 1 0 0 0 0
207208 1 0 0 0 0
207209 1 0 0 0 0
206210 1 1 0 0 0
210211 1 0 0 0 0
211212 1 0 0 0 0
212213 1 0 0 0 0
213214 1 0 0 0 0
214215 1 0 0 0 0
215216 1 0 0 0 0
216217 1 0 0 0 0
217218 1 0 0 0 0
217219 2 0 0 0 0
212220 1 1 0 0 0
211221 2 0 0 0 0
205222 2 0 0 0 0
M END
> <DATABASE_ID>
NP0085578
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C134H221N39O42S7/c1-15-68(12)105(172-116(199)76(26-21-42-144-134(140)141)156-128(211)95-27-22-43-173(95)132(215)94(61-221)169-130(213)103(66(8)9)170-107(190)73(137)23-20-41-143-133(138)139)131(214)162-83(47-65(6)7)119(202)155-80(38-44-222-14)115(198)153-79(34-37-99(181)182)114(197)165-90(57-217)124(207)152-74(24-16-18-39-135)110(193)151-75(25-17-19-40-136)111(194)160-86(50-100(183)184)121(204)163-88(55-174)123(206)161-87(51-101(185)186)122(205)167-91(58-218)125(208)157-81(45-63(2)3)117(200)148-69(13)106(189)150-77(32-35-97(177)178)113(196)166-93(60-220)127(210)171-104(67(10)11)129(212)168-92(59-219)126(209)158-82(46-64(4)5)118(201)154-78(33-36-98(179)180)112(195)159-85(49-71-52-142-62-147-71)108(191)145-53-96(176)149-84(48-70-28-30-72(175)31-29-70)120(203)164-89(56-216)109(192)146-54-102(187)188/h28-31,52,62-69,73-95,103-105,174-175,216-221H,15-27,32-51,53-61,135-137H2,1-14H3,(H,142,147)(H,145,191)(H,146,192)(H,148,200)(H,149,176)(H,150,189)(H,151,193)(H,152,207)(H,153,198)(H,154,201)(H,155,202)(H,156,211)(H,157,208)(H,158,209)(H,159,195)(H,160,194)(H,161,206)(H,162,214)(H,163,204)(H,164,203)(H,165,197)(H,166,196)(H,167,205)(H,168,212)(H,169,213)(H,170,190)(H,171,210)(H,172,199)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H4,138,139,143)(H4,140,141,144)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-/m0/s1
> <INCHI_KEY>
OITUEZVAARHZKE-POZKEQNDSA-N
> <FORMULA>
C134H221N39O42S7
> <MOLECULAR_WEIGHT>
3274.89
> <EXACT_MASS>
3272.44013053
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_ATOM_COUNT>
443
> <JCHEM_AVERAGE_POLARIZABILITY>
335.96501253974554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
51
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
-0.62
> <JCHEM_LOGP>
-17.278813782442064
> <ALOGPS_LOGS>
-5.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.091005815088336
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7052972452334054
> <JCHEM_PKA_STRONGEST_BASIC>
12.24885909616095
> <JCHEM_POLAR_SURFACE_AREA>
1300.8100000000002
> <JCHEM_REFRACTIVITY>
831.2042000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
109
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-02 g/l
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085578 (CMTI-I)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 84.735 -15.264 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 85.906 -16.264 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 85.626 -17.778 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 86.687 -18.895 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 85.953 -20.249 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 84.438 -19.969 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 84.237 -18.442 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 82.883 -17.708 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 81.570 -18.513 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 80.217 -17.779 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 78.904 -18.584 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 77.550 -17.850 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 76.237 -18.655 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 74.884 -17.921 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 73.571 -18.726 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 72.217 -17.992 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 70.905 -18.797 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 69.551 -18.063 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 68.238 -18.868 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 66.884 -18.134 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 65.572 -18.939 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 64.218 -18.205 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 62.905 -19.010 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 61.552 -18.276 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 60.239 -19.081 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 58.885 -18.347 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 57.573 -19.153 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 56.219 -18.418 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 54.906 -19.224 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 53.552 -18.489 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 52.240 -19.295 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 50.886 -18.560 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 49.573 -19.366 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 48.220 -18.631 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 46.907 -19.437 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 45.553 -18.703 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 44.241 -19.508 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 42.887 -18.774 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 41.574 -19.579 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 40.220 -18.845 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 38.908 -19.650 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 37.554 -18.916 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 36.241 -19.721 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 34.888 -18.987 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 33.575 -19.792 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 32.221 -19.058 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 30.908 -19.863 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 29.555 -19.129 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 28.242 -19.934 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 26.888 -19.200 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 25.576 -20.005 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 24.222 -19.271 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 22.909 -20.076 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 21.555 -19.342 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 20.243 -20.147 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.889 -19.413 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 17.576 -20.218 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 16.223 -19.484 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 14.910 -20.289 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 13.556 -19.555 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 12.244 -20.360 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.890 -19.626 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 9.577 -20.431 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 8.223 -19.697 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.911 -20.503 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 5.557 -19.768 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 4.244 -20.574 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.891 -19.839 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 1.578 -20.645 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 0.224 -19.910 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.088 -20.716 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 -2.442 -19.981 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.755 -20.787 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.109 -20.053 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 -6.421 -20.858 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 -7.775 -20.124 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.816 -18.584 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 -6.503 -17.779 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 -6.544 -16.239 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.232 -15.434 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 -5.273 -13.895 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.960 -13.089 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.688 -10.745 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -5.355 -10.816 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -3.878 -16.168 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -7.898 -15.505 0.000 0.00 0.00 C+0 HETATM 88 S UNK 0 -7.939 -13.966 0.000 0.00 0.00 S+0 HETATM 89 O UNK 0 -9.170 -17.850 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -9.088 -20.929 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -9.047 -22.468 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.693 -23.202 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.652 -24.742 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.965 -25.547 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -10.318 -24.813 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -10.359 -23.274 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -8.924 -27.087 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -5.150 -18.513 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -1.047 -22.255 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 0.183 -18.371 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -1.171 -17.637 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.560 -18.300 0.000 0.00 0.00 C+0 HETATM 103 N UNK 0 -3.621 -17.184 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 -2.887 -15.830 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 -1.372 -16.110 0.000 0.00 0.00 N+0 HETATM 106 O UNK 0 2.850 -18.300 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 4.285 -22.113 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 2.973 -22.918 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 3.014 -24.458 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 4.367 -25.192 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 1.701 -25.263 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 6.952 -22.042 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 8.182 -18.158 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 6.829 -17.424 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 5.516 -18.229 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 6.788 -15.884 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 10.849 -18.087 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 12.285 -21.900 0.000 0.00 0.00 C+0 HETATM 119 S UNK 0 10.972 -22.705 0.000 0.00 0.00 S+0 HETATM 120 O UNK 0 14.951 -21.829 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 16.182 -17.945 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 14.828 -17.210 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 17.494 -17.139 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 18.848 -17.874 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 20.284 -21.687 0.000 0.00 0.00 C+0 HETATM 126 S UNK 0 18.971 -22.492 0.000 0.00 0.00 S+0 HETATM 127 O UNK 0 22.950 -21.616 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 24.181 -17.731 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 22.827 -16.997 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 22.786 -15.458 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 24.099 -14.653 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 21.432 -14.724 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 26.847 -17.660 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 28.283 -21.474 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 30.949 -21.403 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 32.180 -17.518 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 30.826 -16.784 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 29.514 -17.589 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 30.785 -15.245 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 34.847 -17.447 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 36.282 -21.260 0.000 0.00 0.00 C+0 HETATM 142 S UNK 0 34.970 -22.066 0.000 0.00 0.00 S+0 HETATM 143 O UNK 0 38.949 -21.189 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 40.179 -17.305 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 38.826 -16.571 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 37.513 -17.376 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 38.785 -15.032 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 42.846 -17.234 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 44.282 -21.047 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 42.969 -21.852 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 46.948 -20.976 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 48.179 -17.092 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 46.825 -16.358 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 45.512 -17.163 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 46.784 -14.818 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 50.845 -17.021 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 52.281 -20.834 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 53.634 -21.568 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 53.676 -23.108 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 55.029 -23.842 0.000 0.00 0.00 C+0 HETATM 161 N UNK 0 55.070 -25.381 0.000 0.00 0.00 N+0 HETATM 162 O UNK 0 54.947 -20.763 0.000 0.00 0.00 O+0 HETATM 163 C UNK 0 56.178 -16.879 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 54.824 -16.145 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 54.783 -14.605 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 53.429 -13.871 0.000 0.00 0.00 C+0 HETATM 167 N UNK 0 53.388 -12.332 0.000 0.00 0.00 N+0 HETATM 168 O UNK 0 58.844 -16.808 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 60.280 -20.621 0.000 0.00 0.00 C+0 HETATM 170 S UNK 0 58.967 -21.426 0.000 0.00 0.00 S+0 HETATM 171 O UNK 0 62.946 -20.550 0.000 0.00 0.00 O+0 HETATM 172 C UNK 0 64.177 -16.666 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 62.823 -15.932 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 62.782 -14.392 0.000 0.00 0.00 C+0 HETATM 175 O UNK 0 64.095 -13.587 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 61.429 -13.658 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 66.843 -16.595 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 68.279 -20.408 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 66.967 -21.213 0.000 0.00 0.00 C+0 HETATM 180 S UNK 0 67.008 -22.752 0.000 0.00 0.00 S+0 HETATM 181 C UNK 0 65.695 -23.558 0.000 0.00 0.00 C+0 HETATM 182 O UNK 0 70.946 -20.337 0.000 0.00 0.00 O+0 HETATM 183 C UNK 0 72.176 -16.453 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 70.823 -15.718 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 69.510 -16.524 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 70.782 -14.179 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 74.843 -16.382 0.000 0.00 0.00 O+0 HETATM 188 C UNK 0 76.278 -20.195 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 74.966 -21.000 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 73.612 -20.266 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 77.632 -20.929 0.000 0.00 0.00 C+0 HETATM 192 O UNK 0 78.945 -20.124 0.000 0.00 0.00 O+0 HETATM 193 C UNK 0 80.176 -16.239 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 81.488 -15.434 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 81.447 -13.895 0.000 0.00 0.00 C+0 HETATM 196 N UNK 0 82.760 -13.089 0.000 0.00 0.00 N+0 HETATM 197 C UNK 0 82.719 -11.550 0.000 0.00 0.00 C+0 HETATM 198 N UNK 0 81.365 -10.816 0.000 0.00 0.00 N+0 HETATM 199 N UNK 0 84.032 -10.745 0.000 0.00 0.00 N+0 HETATM 200 O UNK 0 82.842 -16.168 0.000 0.00 0.00 O+0 HETATM 201 C UNK 0 87.358 -15.749 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 88.529 -16.749 0.000 0.00 0.00 C+0 HETATM 203 S UNK 0 88.249 -18.263 0.000 0.00 0.00 S+0 HETATM 204 N UNK 0 87.638 -14.235 0.000 0.00 0.00 N+0 HETATM 205 C UNK 0 86.466 -13.235 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 86.746 -11.721 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 88.198 -11.206 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 88.478 -9.692 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 89.369 -12.206 0.000 0.00 0.00 C+0 HETATM 210 N UNK 0 85.575 -10.721 0.000 0.00 0.00 N+0 HETATM 211 C UNK 0 85.855 -9.207 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 84.683 -8.207 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 84.963 -6.693 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 83.792 -5.694 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 84.072 -4.179 0.000 0.00 0.00 C+0 HETATM 216 N UNK 0 82.900 -3.180 0.000 0.00 0.00 N+0 HETATM 217 C UNK 0 83.180 -1.665 0.000 0.00 0.00 C+0 HETATM 218 N UNK 0 82.008 -0.666 0.000 0.00 0.00 N+0 HETATM 219 N UNK 0 84.631 -1.150 0.000 0.00 0.00 N+0 HETATM 220 N UNK 0 83.232 -8.722 0.000 0.00 0.00 N+0 HETATM 221 O UNK 0 87.306 -8.692 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 85.015 -13.750 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 201 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 3 8 CONECT 8 7 9 200 CONECT 9 8 10 CONECT 10 9 11 193 CONECT 11 10 12 192 CONECT 12 11 13 CONECT 13 12 14 188 CONECT 14 13 15 187 CONECT 15 14 16 CONECT 16 15 17 183 CONECT 17 16 18 182 CONECT 18 17 19 CONECT 19 18 20 178 CONECT 20 19 21 177 CONECT 21 20 22 CONECT 22 21 23 172 CONECT 23 22 24 171 CONECT 24 23 25 CONECT 25 24 26 169 CONECT 26 25 27 168 CONECT 27 26 28 CONECT 28 27 29 163 CONECT 29 28 30 162 CONECT 30 29 31 CONECT 31 30 32 157 CONECT 32 31 33 156 CONECT 33 32 34 CONECT 34 33 35 152 CONECT 35 34 36 151 CONECT 36 35 37 CONECT 37 36 38 149 CONECT 38 37 39 148 CONECT 39 38 40 CONECT 40 39 41 144 CONECT 41 40 42 143 CONECT 42 41 43 CONECT 43 42 44 141 CONECT 44 43 45 140 CONECT 45 44 46 CONECT 46 45 47 136 CONECT 47 46 48 135 CONECT 48 47 49 CONECT 49 48 50 134 CONECT 50 49 51 133 CONECT 51 50 52 CONECT 52 51 53 128 CONECT 53 52 54 127 CONECT 54 53 55 CONECT 55 54 56 125 CONECT 56 55 57 124 CONECT 57 56 58 CONECT 58 57 59 121 CONECT 59 58 60 120 CONECT 60 59 61 CONECT 61 60 62 118 CONECT 62 61 63 117 CONECT 63 62 64 CONECT 64 63 65 113 CONECT 65 64 66 112 CONECT 66 65 67 CONECT 67 66 68 107 CONECT 68 67 69 106 CONECT 69 68 70 CONECT 70 69 71 100 CONECT 71 70 72 99 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 98 CONECT 75 74 76 CONECT 76 75 77 90 CONECT 77 76 78 89 CONECT 78 77 79 CONECT 79 78 80 87 CONECT 80 79 81 86 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 80 CONECT 87 79 88 CONECT 88 87 CONECT 89 77 CONECT 90 76 91 CONECT 91 90 92 96 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 97 CONECT 95 94 96 CONECT 96 95 91 CONECT 97 94 CONECT 98 74 CONECT 99 71 CONECT 100 70 101 CONECT 101 100 102 105 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 101 CONECT 106 68 CONECT 107 67 108 CONECT 108 107 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 65 CONECT 113 64 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 62 CONECT 118 61 119 CONECT 119 118 CONECT 120 59 CONECT 121 58 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 56 CONECT 125 55 126 CONECT 126 125 CONECT 127 53 CONECT 128 52 129 CONECT 129 128 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 CONECT 133 50 CONECT 134 49 CONECT 135 47 CONECT 136 46 137 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 44 CONECT 141 43 142 CONECT 142 141 CONECT 143 41 CONECT 144 40 145 CONECT 145 144 146 147 CONECT 146 145 CONECT 147 145 CONECT 148 38 CONECT 149 37 150 CONECT 150 149 CONECT 151 35 CONECT 152 34 153 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 CONECT 156 32 CONECT 157 31 158 CONECT 158 157 159 CONECT 159 158 160 CONECT 160 159 161 CONECT 161 160 CONECT 162 29 CONECT 163 28 164 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 167 CONECT 167 166 CONECT 168 26 CONECT 169 25 170 CONECT 170 169 CONECT 171 23 CONECT 172 22 173 CONECT 173 172 174 CONECT 174 173 175 176 CONECT 175 174 CONECT 176 174 CONECT 177 20 CONECT 178 19 179 CONECT 179 178 180 CONECT 180 179 181 CONECT 181 180 CONECT 182 17 CONECT 183 16 184 CONECT 184 183 185 186 CONECT 185 184 CONECT 186 184 CONECT 187 14 CONECT 188 13 189 191 CONECT 189 188 190 CONECT 190 189 CONECT 191 188 CONECT 192 11 CONECT 193 10 194 CONECT 194 193 195 CONECT 195 194 196 CONECT 196 195 197 CONECT 197 196 198 199 CONECT 198 197 CONECT 199 197 CONECT 200 8 CONECT 201 2 202 204 CONECT 202 201 203 CONECT 203 202 CONECT 204 201 205 CONECT 205 204 206 222 CONECT 206 205 207 210 CONECT 207 206 208 209 CONECT 208 207 CONECT 209 207 CONECT 210 206 211 CONECT 211 210 212 221 CONECT 212 211 213 220 CONECT 213 212 214 CONECT 214 213 215 CONECT 215 214 216 CONECT 216 215 217 CONECT 217 216 218 219 CONECT 218 217 CONECT 219 217 CONECT 220 212 CONECT 221 211 CONECT 222 205 MASTER 0 0 0 0 0 0 0 0 222 0 448 0 END SMILES for NP0085578 (CMTI-I)CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0085578 (CMTI-I)InChI=1S/C134H221N39O42S7/c1-15-68(12)105(172-116(199)76(26-21-42-144-134(140)141)156-128(211)95-27-22-43-173(95)132(215)94(61-221)169-130(213)103(66(8)9)170-107(190)73(137)23-20-41-143-133(138)139)131(214)162-83(47-65(6)7)119(202)155-80(38-44-222-14)115(198)153-79(34-37-99(181)182)114(197)165-90(57-217)124(207)152-74(24-16-18-39-135)110(193)151-75(25-17-19-40-136)111(194)160-86(50-100(183)184)121(204)163-88(55-174)123(206)161-87(51-101(185)186)122(205)167-91(58-218)125(208)157-81(45-63(2)3)117(200)148-69(13)106(189)150-77(32-35-97(177)178)113(196)166-93(60-220)127(210)171-104(67(10)11)129(212)168-92(59-219)126(209)158-82(46-64(4)5)118(201)154-78(33-36-98(179)180)112(195)159-85(49-71-52-142-62-147-71)108(191)145-53-96(176)149-84(48-70-28-30-72(175)31-29-70)120(203)164-89(56-216)109(192)146-54-102(187)188/h28-31,52,62-69,73-95,103-105,174-175,216-221H,15-27,32-51,53-61,135-137H2,1-14H3,(H,142,147)(H,145,191)(H,146,192)(H,148,200)(H,149,176)(H,150,189)(H,151,193)(H,152,207)(H,153,198)(H,154,201)(H,155,202)(H,156,211)(H,157,208)(H,158,209)(H,159,195)(H,160,194)(H,161,206)(H,162,214)(H,163,204)(H,164,203)(H,165,197)(H,166,196)(H,167,205)(H,168,212)(H,169,213)(H,170,190)(H,171,210)(H,172,199)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H4,138,139,143)(H4,140,141,144)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-/m0/s1 3D Structure for NP0085578 (CMTI-I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C134H221N39O42S7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3274.8900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3272.44013 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C134H221N39O42S7/c1-15-68(12)105(172-116(199)76(26-21-42-144-134(140)141)156-128(211)95-27-22-43-173(95)132(215)94(61-221)169-130(213)103(66(8)9)170-107(190)73(137)23-20-41-143-133(138)139)131(214)162-83(47-65(6)7)119(202)155-80(38-44-222-14)115(198)153-79(34-37-99(181)182)114(197)165-90(57-217)124(207)152-74(24-16-18-39-135)110(193)151-75(25-17-19-40-136)111(194)160-86(50-100(183)184)121(204)163-88(55-174)123(206)161-87(51-101(185)186)122(205)167-91(58-218)125(208)157-81(45-63(2)3)117(200)148-69(13)106(189)150-77(32-35-97(177)178)113(196)166-93(60-220)127(210)171-104(67(10)11)129(212)168-92(59-219)126(209)158-82(46-64(4)5)118(201)154-78(33-36-98(179)180)112(195)159-85(49-71-52-142-62-147-71)108(191)145-53-96(176)149-84(48-70-28-30-72(175)31-29-70)120(203)164-89(56-216)109(192)146-54-102(187)188/h28-31,52,62-69,73-95,103-105,174-175,216-221H,15-27,32-51,53-61,135-137H2,1-14H3,(H,142,147)(H,145,191)(H,146,192)(H,148,200)(H,149,176)(H,150,189)(H,151,193)(H,152,207)(H,153,198)(H,154,201)(H,155,202)(H,156,211)(H,157,208)(H,158,209)(H,159,195)(H,160,194)(H,161,206)(H,162,214)(H,163,204)(H,164,203)(H,165,197)(H,166,196)(H,167,205)(H,168,212)(H,169,213)(H,170,190)(H,171,210)(H,172,199)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H4,138,139,143)(H4,140,141,144)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OITUEZVAARHZKE-POZKEQNDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 129010925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
