Showing NP-Card for MC-RM (NP0021069)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:21:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021069 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MC-RM | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MC-RM is found in Microcystis sp. Based on a literature review very few articles have been published on MC-RM. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021069 (MC-RM)
Mrv1652307042107573D
143144 0 0 0 0 999 V2000
4.9446 7.1518 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 5.9204 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 5.2855 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 6.0761 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 3.9120 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 3.1573 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4078 4.0348 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 1.9478 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 1.9338 -2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 0.8412 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 -0.1749 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6573 0.3081 0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6868 -0.6872 0.7489 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8126 -1.9309 -0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6227 -2.7435 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -3.6157 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2772 -4.3838 -1.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4371 -3.7600 -2.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 -0.5077 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 -0.0858 2.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -1.2448 2.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.5420 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2118 -3.6068 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -3.2549 2.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 -4.9426 1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -2.8583 1.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7835 -3.4532 3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -3.8203 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -4.5592 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -3.9909 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -2.9384 0.5033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2247 -3.4676 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0098 -4.5616 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3511 -5.0212 -0.8235 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -5.7628 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -2.4817 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -3.2010 2.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 -1.2454 2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 -0.3361 0.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0860 -0.4931 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 0.4429 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.1905 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1787 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1376 1.1567 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 1.3028 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1937 2.4175 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 0.2269 -1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1478 -0.6488 -2.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1818 -1.6871 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 -2.9144 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0791 -3.8746 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1700 -3.5865 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2945 -2.3492 -3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2947 -1.4147 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7368 0.8294 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7308 0.4687 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 1.0652 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0427 1.6658 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 1.9086 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 1.2667 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 3.3044 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 4.1991 0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8389 5.1403 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 5.1779 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 6.0360 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 3.5314 1.2819 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2681 4.4044 1.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7102 4.3067 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 3.2724 -0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 5.2575 -0.9957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 5.6368 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 7.6285 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 7.6887 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 3.4096 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3897 2.9031 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 5.0299 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 4.0152 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 3.6100 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 0.6536 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -1.0673 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 0.6215 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7293 1.1476 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7240 -0.2151 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5591 -0.9707 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6047 -2.5975 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2110 -1.7517 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -5.4232 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 -3.9980 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9051 -4.6950 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7485 -2.9784 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 -0.8537 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 -2.5711 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -5.5504 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 -1.9065 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -4.5236 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 -3.4012 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -2.9194 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 -4.9831 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -2.0495 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -3.9571 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 -2.6979 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -5.4546 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -4.2013 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -6.6147 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -5.0354 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -6.0913 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -0.9667 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -0.6100 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -1.5263 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 1.4452 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.4083 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 -1.8094 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3725 -1.6106 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 2.1640 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4535 1.8781 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3298 2.0903 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5985 3.3236 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1913 2.5899 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7457 -0.3392 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1421 -1.0562 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1975 0.0010 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2364 -3.1491 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9380 -4.8319 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9327 -4.3558 -2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1642 -2.1506 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3860 -0.4516 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4985 0.7990 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9217 -0.6221 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6938 0.9370 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.9576 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 2.5373 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 2.0416 3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 0.9389 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 3.7841 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 4.8759 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 7.0007 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 3.4038 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 2.5834 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 4.1162 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 5.4363 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 5.7865 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 6.6323 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 4.9124 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
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15 16 2 3 0 0 0
16 17 1 0 0 0 0
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11 19 1 0 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
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36 38 1 0 0 0 0
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39 40 1 0 0 0 0
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42 44 2 0 0 0 0
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51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
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61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
62 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 2 1 0 0 0 0
54 49 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
5 74 1 0 0 0 0
6 75 1 1 0 0 0
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10 79 1 0 0 0 0
11 80 1 6 0 0 0
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14 85 1 0 0 0 0
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21 91 1 0 0 0 0
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M END
3D MOL for NP0021069 (MC-RM)
RDKit 3D
143144 0 0 0 0 0 0 0 0999 V2000
4.9446 7.1518 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 5.9204 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 5.2855 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 6.0761 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 3.9120 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 3.1573 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4078 4.0348 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 1.9478 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 1.9338 -2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 0.8412 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 -0.1749 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6573 0.3081 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6868 -0.6872 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8126 -1.9309 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 -2.7435 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -3.6157 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2772 -4.3838 -1.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4371 -3.7600 -2.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 -0.5077 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 -0.0858 2.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -1.2448 2.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.5420 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2118 -3.6068 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -3.2549 2.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 -4.9426 1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -2.8583 1.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7835 -3.4532 3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -3.8203 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -4.5592 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -3.9909 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -2.9384 0.5033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2247 -3.4676 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -4.5616 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 -5.0212 -0.8235 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -5.7628 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -2.4817 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -3.2010 2.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 -1.2454 2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 -0.3361 0.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0860 -0.4931 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 0.4429 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.1905 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1787 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1376 1.1567 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 1.3028 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1937 2.4175 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 0.2269 -1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1478 -0.6488 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1818 -1.6871 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 -2.9144 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0791 -3.8746 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1700 -3.5865 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2945 -2.3492 -3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2947 -1.4147 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7368 0.8294 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7308 0.4687 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 1.0652 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0427 1.6658 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 1.9086 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 1.2667 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 3.3044 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 4.1991 0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8389 5.1403 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 5.1779 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 6.0360 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 3.5314 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 4.4044 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 4.3067 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 3.2724 -0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 5.2575 -0.9957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 5.6368 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 7.6285 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 7.6887 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 3.4096 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3897 2.9031 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 5.0299 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 4.0152 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 3.6100 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 0.6536 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -1.0673 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 0.6215 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7293 1.1476 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7240 -0.2151 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5591 -0.9707 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6047 -2.5975 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2110 -1.7517 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -5.4232 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 -3.9980 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9051 -4.6950 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7485 -2.9784 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 -0.8537 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 -2.5711 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -5.5504 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 -1.9065 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -4.5236 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 -3.4012 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -2.9194 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 -4.9831 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -2.0495 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -3.9571 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 -2.6979 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -5.4546 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -4.2013 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -6.6147 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -5.0354 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -6.0913 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -0.9667 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -0.6100 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -1.5263 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 1.4452 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.4083 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 -1.8094 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3725 -1.6106 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 2.1640 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4535 1.8781 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3298 2.0903 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5985 3.3236 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1913 2.5899 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7457 -0.3392 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1421 -1.0562 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1975 0.0010 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2364 -3.1491 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9380 -4.8319 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9327 -4.3558 -2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1642 -2.1506 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3860 -0.4516 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4985 0.7990 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9217 -0.6221 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6938 0.9370 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.9576 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 2.5373 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 2.0416 3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 0.9389 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 3.7841 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 4.8759 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 7.0007 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 3.4038 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 2.5834 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 4.1162 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 5.4363 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 5.7865 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 6.6323 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 4.9124 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
31 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
62 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 2 1 0
54 49 1 0
1 72 1 0
1 73 1 0
5 74 1 0
6 75 1 1
7 76 1 0
7 77 1 0
7 78 1 0
10 79 1 0
11 80 1 6
12 81 1 0
12 82 1 0
13 83 1 0
13 84 1 0
14 85 1 0
14 86 1 0
17 87 1 0
17 88 1 0
18 89 1 0
18 90 1 0
21 91 1 0
22 92 1 6
25 93 1 0
26 94 1 1
27 95 1 0
27 96 1 0
27 97 1 0
30 98 1 0
31 99 1 6
32100 1 0
32101 1 0
33102 1 0
33103 1 0
35104 1 0
35105 1 0
35106 1 0
38107 1 0
39108 1 6
40109 1 0
41110 1 0
43111 1 0
43112 1 0
43113 1 0
44114 1 0
45115 1 6
46116 1 0
46117 1 0
46118 1 0
47119 1 1
48120 1 0
48121 1 0
50122 1 0
51123 1 0
52124 1 0
53125 1 0
54126 1 0
56127 1 0
56128 1 0
56129 1 0
57130 1 1
58131 1 0
58132 1 0
58133 1 0
61134 1 0
62135 1 6
65136 1 0
66137 1 0
66138 1 0
67139 1 0
67140 1 0
71141 1 0
71142 1 0
71143 1 0
M END
3D SDF for NP0021069 (MC-RM)
Mrv1652307042107573D
143144 0 0 0 0 999 V2000
4.9446 7.1518 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 5.9204 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 5.2855 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 6.0761 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 3.9120 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 3.1573 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4078 4.0348 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 1.9478 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 1.9338 -2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 0.8412 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 -0.1749 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6573 0.3081 0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6868 -0.6872 0.7489 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8126 -1.9309 -0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6227 -2.7435 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -3.6157 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2772 -4.3838 -1.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4371 -3.7600 -2.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 -0.5077 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 -0.0858 2.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -1.2448 2.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.5420 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2118 -3.6068 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -3.2549 2.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 -4.9426 1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -2.8583 1.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7835 -3.4532 3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -3.8203 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -4.5592 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -3.9909 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -2.9384 0.5033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2247 -3.4676 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0098 -4.5616 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3511 -5.0212 -0.8235 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -5.7628 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -2.4817 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -3.2010 2.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 -1.2454 2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 -0.3361 0.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0860 -0.4931 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 0.4429 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.1905 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1787 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1376 1.1567 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 1.3028 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1937 2.4175 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 0.2269 -1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1478 -0.6488 -2.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1818 -1.6871 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 -2.9144 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0791 -3.8746 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1700 -3.5865 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2945 -2.3492 -3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2947 -1.4147 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7368 0.8294 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7308 0.4687 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 1.0652 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0427 1.6658 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 1.9086 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 1.2667 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 3.3044 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 4.1991 0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8389 5.1403 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 5.1779 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 6.0360 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 3.5314 1.2819 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2681 4.4044 1.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7102 4.3067 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 3.2724 -0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 5.2575 -0.9957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 5.6368 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 7.6285 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 7.6887 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 3.4096 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3897 2.9031 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 5.0299 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 4.0152 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 3.6100 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 0.6536 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -1.0673 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 0.6215 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7293 1.1476 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7240 -0.2151 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5591 -0.9707 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6047 -2.5975 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2110 -1.7517 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -5.4232 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 -3.9980 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9051 -4.6950 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7485 -2.9784 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 -0.8537 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 -2.5711 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -5.5504 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 -1.9065 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -4.5236 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 -3.4012 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -2.9194 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 -4.9831 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -2.0495 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -3.9571 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 -2.6979 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -5.4546 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -4.2013 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -6.6147 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -5.0354 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -6.0913 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -0.9667 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -0.6100 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -1.5263 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 1.4452 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.4083 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 -1.8094 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3725 -1.6106 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 2.1640 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4535 1.8781 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3298 2.0903 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5985 3.3236 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1913 2.5899 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7457 -0.3392 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1421 -1.0562 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1975 0.0010 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2364 -3.1491 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9380 -4.8319 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9327 -4.3558 -2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1642 -2.1506 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3860 -0.4516 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4985 0.7990 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9217 -0.6221 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6938 0.9370 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.9576 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 2.5373 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 2.0416 3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 0.9389 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 3.7841 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 4.8759 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 7.0007 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 3.4038 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 2.5834 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 4.1162 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 5.4363 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 5.7865 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 6.6323 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 4.9124 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 3 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
11 19 1 0 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
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
31 36 1 0 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 2 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
44 45 1 0 0 0 0
45 46 1 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
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
39 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
62 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 2 1 0 0 0 0
54 49 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
5 74 1 0 0 0 0
6 75 1 1 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
10 79 1 0 0 0 0
11 80 1 6 0 0 0
12 81 1 0 0 0 0
12 82 1 0 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
17 87 1 0 0 0 0
17 88 1 0 0 0 0
18 89 1 0 0 0 0
18 90 1 0 0 0 0
21 91 1 0 0 0 0
22 92 1 6 0 0 0
25 93 1 0 0 0 0
26 94 1 1 0 0 0
27 95 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
30 98 1 0 0 0 0
31 99 1 6 0 0 0
32100 1 0 0 0 0
32101 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
35106 1 0 0 0 0
38107 1 0 0 0 0
39108 1 6 0 0 0
40109 1 0 0 0 0
41110 1 0 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
45115 1 6 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 1 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
50122 1 0 0 0 0
51123 1 0 0 0 0
52124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 1 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
61134 1 0 0 0 0
62135 1 6 0 0 0
65136 1 0 0 0 0
66137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
71141 1 0 0 0 0
71142 1 0 0 0 0
71143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021069
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H])C([H])([H])C([H])([H])SC([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-34(16-13-22-51-48(49)50)45(65)57-39(47(68)69)29(4)41(61)54-35(21-23-71-9)44(64)53-33/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
> <INCHI_KEY>
GCIDJNJNMDMVFQ-MCUDKQGFSA-N
> <FORMULA>
C48H72N10O12S
> <MOLECULAR_WEIGHT>
1013.22
> <EXACT_MASS>
1012.505188972
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
107.76317145267097
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.19
> <JCHEM_LOGP>
-2.029320331872252
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.641091368869252
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0386380361868452
> <JCHEM_PKA_STRONGEST_BASIC>
10.801826806694452
> <JCHEM_POLAR_SURFACE_AREA>
343.13999999999993
> <JCHEM_REFRACTIVITY>
266.69680000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.22e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021069 (MC-RM)
RDKit 3D
143144 0 0 0 0 0 0 0 0999 V2000
4.9446 7.1518 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 5.9204 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 5.2855 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 6.0761 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 3.9120 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 3.1573 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4078 4.0348 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 1.9478 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 1.9338 -2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 0.8412 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 -0.1749 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6573 0.3081 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6868 -0.6872 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8126 -1.9309 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 -2.7435 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -3.6157 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2772 -4.3838 -1.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4371 -3.7600 -2.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 -0.5077 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 -0.0858 2.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -1.2448 2.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.5420 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2118 -3.6068 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -3.2549 2.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 -4.9426 1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -2.8583 1.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7835 -3.4532 3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -3.8203 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -4.5592 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -3.9909 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -2.9384 0.5033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2247 -3.4676 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -4.5616 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 -5.0212 -0.8235 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -5.7628 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -2.4817 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -3.2010 2.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 -1.2454 2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 -0.3361 0.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0860 -0.4931 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 0.4429 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.1905 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1787 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1376 1.1567 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 1.3028 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1937 2.4175 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 0.2269 -1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1478 -0.6488 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1818 -1.6871 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 -2.9144 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0791 -3.8746 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1700 -3.5865 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2945 -2.3492 -3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2947 -1.4147 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7368 0.8294 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7308 0.4687 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 1.0652 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0427 1.6658 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 1.9086 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 1.2667 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 3.3044 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 4.1991 0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8389 5.1403 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 5.1779 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 6.0360 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 3.5314 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 4.4044 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 4.3067 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 3.2724 -0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 5.2575 -0.9957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 5.6368 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 7.6285 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 7.6887 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 3.4096 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3897 2.9031 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 5.0299 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 4.0152 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 3.6100 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 0.6536 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -1.0673 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 0.6215 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7293 1.1476 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7240 -0.2151 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5591 -0.9707 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6047 -2.5975 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2110 -1.7517 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -5.4232 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 -3.9980 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9051 -4.6950 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7485 -2.9784 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 -0.8537 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 -2.5711 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -5.5504 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 -1.9065 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -4.5236 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 -3.4012 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -2.9194 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 -4.9831 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -2.0495 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -3.9571 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 -2.6979 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -5.4546 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -4.2013 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -6.6147 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -5.0354 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -6.0913 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -0.9667 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -0.6100 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -1.5263 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 1.4452 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.4083 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 -1.8094 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3725 -1.6106 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 2.1640 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4535 1.8781 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3298 2.0903 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5985 3.3236 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1913 2.5899 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7457 -0.3392 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1421 -1.0562 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1975 0.0010 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2364 -3.1491 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9380 -4.8319 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9327 -4.3558 -2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1642 -2.1506 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3860 -0.4516 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4985 0.7990 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9217 -0.6221 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6938 0.9370 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.9576 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 2.5373 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 2.0416 3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 0.9389 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 3.7841 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 4.8759 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 7.0007 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 3.4038 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 2.5834 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 4.1162 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 5.4363 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 5.7865 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 6.6323 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 4.9124 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
31 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
62 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 2 1 0
54 49 1 0
1 72 1 0
1 73 1 0
5 74 1 0
6 75 1 1
7 76 1 0
7 77 1 0
7 78 1 0
10 79 1 0
11 80 1 6
12 81 1 0
12 82 1 0
13 83 1 0
13 84 1 0
14 85 1 0
14 86 1 0
17 87 1 0
17 88 1 0
18 89 1 0
18 90 1 0
21 91 1 0
22 92 1 6
25 93 1 0
26 94 1 1
27 95 1 0
27 96 1 0
27 97 1 0
30 98 1 0
31 99 1 6
32100 1 0
32101 1 0
33102 1 0
33103 1 0
35104 1 0
35105 1 0
35106 1 0
38107 1 0
39108 1 6
40109 1 0
41110 1 0
43111 1 0
43112 1 0
43113 1 0
44114 1 0
45115 1 6
46116 1 0
46117 1 0
46118 1 0
47119 1 1
48120 1 0
48121 1 0
50122 1 0
51123 1 0
52124 1 0
53125 1 0
54126 1 0
56127 1 0
56128 1 0
56129 1 0
57130 1 1
58131 1 0
58132 1 0
58133 1 0
61134 1 0
62135 1 6
65136 1 0
66137 1 0
66138 1 0
67139 1 0
67140 1 0
71141 1 0
71142 1 0
71143 1 0
M END
PDB for NP0021069 (MC-RM)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 4.945 7.152 -0.870 0.00 0.00 C+0 HETATM 2 C UNK 0 4.644 5.920 -0.466 0.00 0.00 C+0 HETATM 3 C UNK 0 5.521 5.285 0.518 0.00 0.00 C+0 HETATM 4 O UNK 0 5.970 6.076 1.425 0.00 0.00 O+0 HETATM 5 N UNK 0 5.879 3.912 0.518 0.00 0.00 N+0 HETATM 6 C UNK 0 6.331 3.157 -0.632 0.00 0.00 C+0 HETATM 7 C UNK 0 6.408 4.035 -1.873 0.00 0.00 C+0 HETATM 8 C UNK 0 5.519 1.948 -0.895 0.00 0.00 C+0 HETATM 9 O UNK 0 4.925 1.934 -2.048 0.00 0.00 O+0 HETATM 10 N UNK 0 5.299 0.841 -0.100 0.00 0.00 N+0 HETATM 11 C UNK 0 6.257 -0.175 0.362 0.00 0.00 C+0 HETATM 12 C UNK 0 7.657 0.308 0.309 0.00 0.00 C+0 HETATM 13 C UNK 0 8.687 -0.687 0.749 0.00 0.00 C+0 HETATM 14 C UNK 0 8.813 -1.931 -0.042 0.00 0.00 C+0 HETATM 15 N UNK 0 7.623 -2.744 -0.075 0.00 0.00 N+0 HETATM 16 C UNK 0 7.444 -3.616 -1.042 0.00 0.00 C+0 HETATM 17 N UNK 0 6.277 -4.384 -1.038 0.00 0.00 N+0 HETATM 18 N UNK 0 8.437 -3.760 -2.066 0.00 0.00 N+0 HETATM 19 C UNK 0 5.841 -0.508 1.763 0.00 0.00 C+0 HETATM 20 O UNK 0 6.589 -0.086 2.688 0.00 0.00 O+0 HETATM 21 N UNK 0 4.693 -1.245 2.122 0.00 0.00 N+0 HETATM 22 C UNK 0 4.321 -2.542 1.577 0.00 0.00 C+0 HETATM 23 C UNK 0 5.212 -3.607 2.129 0.00 0.00 C+0 HETATM 24 O UNK 0 6.128 -3.255 2.947 0.00 0.00 O+0 HETATM 25 O UNK 0 5.125 -4.943 1.826 0.00 0.00 O+0 HETATM 26 C UNK 0 2.867 -2.858 1.926 0.00 0.00 C+0 HETATM 27 C UNK 0 2.784 -3.453 3.322 0.00 0.00 C+0 HETATM 28 C UNK 0 2.253 -3.820 0.989 0.00 0.00 C+0 HETATM 29 O UNK 0 3.035 -4.559 0.313 0.00 0.00 O+0 HETATM 30 N UNK 0 0.859 -3.991 0.778 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.089 -2.938 0.503 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.225 -3.468 -0.322 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.010 -4.562 0.347 0.00 0.00 C+0 HETATM 34 S UNK 0 -3.351 -5.021 -0.824 0.00 0.00 S+0 HETATM 35 C UNK 0 -2.566 -5.763 -2.270 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.597 -2.482 1.855 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.434 -3.201 2.882 0.00 0.00 O+0 HETATM 38 N UNK 0 -1.269 -1.245 2.029 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.654 -0.336 0.997 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.086 -0.493 0.660 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.911 0.443 0.307 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.355 0.191 -0.018 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.817 -1.179 0.177 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.138 1.157 -0.368 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.497 1.303 -0.744 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.194 2.418 0.106 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.466 0.227 -1.018 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.148 -0.649 -2.204 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.182 -1.687 -2.356 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.094 -2.914 -1.751 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.079 -3.875 -1.910 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.170 -3.587 -2.694 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.294 -2.349 -3.325 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.295 -1.415 -3.145 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.737 0.829 -1.390 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.731 0.469 -0.520 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.243 1.065 1.341 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.043 1.666 2.448 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.141 1.909 0.124 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.085 1.267 -0.993 0.00 0.00 O+0 HETATM 61 N UNK 0 -1.099 3.304 0.065 0.00 0.00 N+0 HETATM 62 C UNK 0 -0.177 4.199 0.714 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.839 5.140 1.655 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.070 5.178 1.861 0.00 0.00 O+0 HETATM 65 O UNK 0 -0.053 6.036 2.354 0.00 0.00 O+0 HETATM 66 C UNK 0 1.039 3.531 1.282 0.00 0.00 C+0 HETATM 67 C UNK 0 2.268 4.404 1.110 0.00 0.00 C+0 HETATM 68 C UNK 0 2.710 4.307 -0.324 0.00 0.00 C+0 HETATM 69 O UNK 0 2.355 3.272 -0.986 0.00 0.00 O+0 HETATM 70 N UNK 0 3.481 5.258 -0.996 0.00 0.00 N+0 HETATM 71 C UNK 0 3.098 5.637 -2.366 0.00 0.00 C+0 HETATM 72 H UNK 0 4.310 7.628 -1.591 0.00 0.00 H+0 HETATM 73 H UNK 0 5.804 7.689 -0.496 0.00 0.00 H+0 HETATM 74 H UNK 0 5.814 3.410 1.428 0.00 0.00 H+0 HETATM 75 H UNK 0 7.390 2.903 -0.417 0.00 0.00 H+0 HETATM 76 H UNK 0 6.782 5.030 -1.579 0.00 0.00 H+0 HETATM 77 H UNK 0 5.495 4.015 -2.463 0.00 0.00 H+0 HETATM 78 H UNK 0 7.210 3.610 -2.541 0.00 0.00 H+0 HETATM 79 H UNK 0 4.298 0.654 0.238 0.00 0.00 H+0 HETATM 80 H UNK 0 6.130 -1.067 -0.277 0.00 0.00 H+0 HETATM 81 H UNK 0 7.946 0.622 -0.717 0.00 0.00 H+0 HETATM 82 H UNK 0 7.729 1.148 1.057 0.00 0.00 H+0 HETATM 83 H UNK 0 9.724 -0.215 0.749 0.00 0.00 H+0 HETATM 84 H UNK 0 8.559 -0.971 1.826 0.00 0.00 H+0 HETATM 85 H UNK 0 9.605 -2.598 0.416 0.00 0.00 H+0 HETATM 86 H UNK 0 9.211 -1.752 -1.077 0.00 0.00 H+0 HETATM 87 H UNK 0 6.303 -5.423 -0.854 0.00 0.00 H+0 HETATM 88 H UNK 0 5.320 -3.998 -1.214 0.00 0.00 H+0 HETATM 89 H UNK 0 8.905 -4.695 -2.240 0.00 0.00 H+0 HETATM 90 H UNK 0 8.749 -2.978 -2.681 0.00 0.00 H+0 HETATM 91 H UNK 0 4.015 -0.854 2.857 0.00 0.00 H+0 HETATM 92 H UNK 0 4.419 -2.571 0.478 0.00 0.00 H+0 HETATM 93 H UNK 0 5.903 -5.550 1.617 0.00 0.00 H+0 HETATM 94 H UNK 0 2.300 -1.907 1.950 0.00 0.00 H+0 HETATM 95 H UNK 0 2.491 -4.524 3.313 0.00 0.00 H+0 HETATM 96 H UNK 0 3.763 -3.401 3.842 0.00 0.00 H+0 HETATM 97 H UNK 0 2.064 -2.919 3.971 0.00 0.00 H+0 HETATM 98 H UNK 0 0.466 -4.983 0.824 0.00 0.00 H+0 HETATM 99 H UNK 0 0.383 -2.050 0.075 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.773 -3.957 -1.242 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.890 -2.698 -0.741 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.387 -5.455 0.456 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.458 -4.201 1.295 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.964 -6.615 -1.902 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.927 -5.035 -2.809 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.371 -6.091 -2.963 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.510 -0.967 3.015 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.053 -0.610 0.082 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.459 -1.526 0.719 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.529 1.445 0.246 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.859 -1.408 0.124 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.299 -1.809 -0.603 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.372 -1.611 1.150 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.538 2.164 -0.366 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.454 1.878 -1.767 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.330 2.090 1.136 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.598 3.324 -0.046 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.191 2.590 -0.339 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.746 -0.339 -0.128 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.142 -1.056 -2.195 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.197 0.001 -3.128 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.236 -3.149 -1.129 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.938 -4.832 -1.396 0.00 0.00 H+0 HETATM 124 H UNK 0 -11.933 -4.356 -2.806 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.164 -2.151 -3.936 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.386 -0.452 -3.631 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.498 0.799 0.534 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.922 -0.622 -0.443 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.694 0.937 -0.790 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.189 0.958 1.753 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.663 2.537 2.165 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.403 2.042 3.303 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.735 0.939 2.931 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.836 3.784 -0.540 0.00 0.00 H+0 HETATM 135 H UNK 0 0.225 4.876 -0.110 0.00 0.00 H+0 HETATM 136 H UNK 0 0.082 7.001 2.075 0.00 0.00 H+0 HETATM 137 H UNK 0 0.885 3.404 2.370 0.00 0.00 H+0 HETATM 138 H UNK 0 1.193 2.583 0.726 0.00 0.00 H+0 HETATM 139 H UNK 0 3.093 4.116 1.784 0.00 0.00 H+0 HETATM 140 H UNK 0 1.974 5.436 1.387 0.00 0.00 H+0 HETATM 141 H UNK 0 3.955 5.787 -3.024 0.00 0.00 H+0 HETATM 142 H UNK 0 2.573 6.632 -2.303 0.00 0.00 H+0 HETATM 143 H UNK 0 2.422 4.912 -2.816 0.00 0.00 H+0 CONECT 1 2 72 73 CONECT 2 1 3 70 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 74 CONECT 6 5 7 8 75 CONECT 7 6 76 77 78 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 79 CONECT 11 10 12 19 80 CONECT 12 11 13 81 82 CONECT 13 12 14 83 84 CONECT 14 13 15 85 86 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 87 88 CONECT 18 16 89 90 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 91 CONECT 22 21 23 26 92 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 93 CONECT 26 22 27 28 94 CONECT 27 26 95 96 97 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 98 CONECT 31 30 32 36 99 CONECT 32 31 33 100 101 CONECT 33 32 34 102 103 CONECT 34 33 35 CONECT 35 34 104 105 106 CONECT 36 31 37 38 CONECT 37 36 CONECT 38 36 39 107 CONECT 39 38 40 57 108 CONECT 40 39 41 109 CONECT 41 40 42 110 CONECT 42 41 43 44 CONECT 43 42 111 112 113 CONECT 44 42 45 114 CONECT 45 44 46 47 115 CONECT 46 45 116 117 118 CONECT 47 45 48 55 119 CONECT 48 47 49 120 121 CONECT 49 48 50 54 CONECT 50 49 51 122 CONECT 51 50 52 123 CONECT 52 51 53 124 CONECT 53 52 54 125 CONECT 54 53 49 126 CONECT 55 47 56 CONECT 56 55 127 128 129 CONECT 57 39 58 59 130 CONECT 58 57 131 132 133 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 134 CONECT 62 61 63 66 135 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 136 CONECT 66 62 67 137 138 CONECT 67 66 68 139 140 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 2 CONECT 71 70 141 142 143 CONECT 72 1 CONECT 73 1 CONECT 74 5 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 7 CONECT 79 10 CONECT 80 11 CONECT 81 12 CONECT 82 12 CONECT 83 13 CONECT 84 13 CONECT 85 14 CONECT 86 14 CONECT 87 17 CONECT 88 17 CONECT 89 18 CONECT 90 18 CONECT 91 21 CONECT 92 22 CONECT 93 25 CONECT 94 26 CONECT 95 27 CONECT 96 27 CONECT 97 27 CONECT 98 30 CONECT 99 31 CONECT 100 32 CONECT 101 32 CONECT 102 33 CONECT 103 33 CONECT 104 35 CONECT 105 35 CONECT 106 35 CONECT 107 38 CONECT 108 39 CONECT 109 40 CONECT 110 41 CONECT 111 43 CONECT 112 43 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 46 CONECT 117 46 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 48 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 53 CONECT 126 54 CONECT 127 56 CONECT 128 56 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 58 CONECT 133 58 CONECT 134 61 CONECT 135 62 CONECT 136 65 CONECT 137 66 CONECT 138 66 CONECT 139 67 CONECT 140 67 CONECT 141 71 CONECT 142 71 CONECT 143 71 MASTER 0 0 0 0 0 0 0 0 143 0 288 0 END SMILES for NP0021069 (MC-RM)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H])C([H])([H])C([H])([H])SC([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0021069 (MC-RM)InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-34(16-13-22-51-48(49)50)45(65)57-39(47(68)69)29(4)41(61)54-35(21-23-71-9)44(64)53-33/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1 3D Structure for NP0021069 (MC-RM) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H72N10O12S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1013.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1012.50519 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-34(16-13-22-51-48(49)50)45(65)57-39(47(68)69)29(4)41(61)54-35(21-23-71-9)44(64)53-33/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GCIDJNJNMDMVFQ-MCUDKQGFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00007145 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684960 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
