Showing NP-Card for Bacitracin I1 (NP0022450)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:37:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bacitracin I1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bacitracin I1 is found in Bacillus. It was first documented in 1995 (PMID: 7730158). Based on a literature review very few articles have been published on Bacitracin I1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022450 (Bacitracin I1)Mrv1652307042108083D 192195 0 0 0 0 999 V2000 5.1752 1.6675 -3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 1.3624 -2.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0920 0.8710 -1.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8610 -0.3548 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 0.9003 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3300 0.5247 1.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 0.8574 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 1.5732 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.5021 2.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1724 -0.5373 3.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8890 -1.8836 2.6538 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4317 -2.8341 3.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -2.3585 4.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -4.1727 3.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7978 -0.0290 1.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 -0.1851 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4334 0.1495 3.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1053 -0.7783 1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3764 -1.6482 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4031 -2.3131 -0.9265 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7327 -3.2189 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1959 -1.2632 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 -1.4141 1.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3393 -2.0472 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3561 -3.0786 2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6902 -1.4982 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8346 -2.2030 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0325 -1.1616 1.0762 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9915 0.1115 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3289 1.3624 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5227 1.5878 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2628 2.3231 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6338 2.7872 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7817 3.5252 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8067 -0.3508 0.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 0.0945 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 0.2152 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.7473 -0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -1.5696 -1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2362 -1.1154 -1.1137 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0782 0.0066 -2.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4697 0.2075 -2.4334 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5919 0.2376 -1.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6408 1.1849 -0.4327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.5289 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.8045 0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 3.7576 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6787 4.9399 0.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3451 4.8442 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 4.0250 2.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 5.5440 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 3.7712 -1.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.9047 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 2.7652 -3.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 2.0773 -1.7217 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1281 1.0479 -0.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9595 1.6435 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4558 2.7525 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 0.9269 1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3829 2.8564 -1.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 3.1710 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5857 4.4752 -2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 2.4326 -2.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9023 3.3492 -2.4970 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2775 3.9322 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1891 3.3261 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3205 4.1201 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5520 5.2074 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9274 5.0668 -0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0681 1.1627 -2.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7326 0.1129 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5584 -1.0350 -1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5311 -0.0405 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9080 -0.0593 0.9028 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7449 -1.1953 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5841 -0.9818 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3697 -2.0147 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3404 -3.2665 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4850 -3.4437 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6977 -2.4333 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8998 -1.2400 0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 -2.3250 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8993 -3.3630 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 -2.5642 -0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5154 -3.6144 -1.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1311 -4.9496 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 -3.1512 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 -3.0181 1.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 -2.8878 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -3.9320 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -1.6838 1.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1056 -1.2801 2.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9023 -0.8481 3.6806 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8819 -1.7383 4.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4099 -2.9902 4.8360 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9857 -1.8390 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.1833 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -1.9066 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.5587 -4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 0.8421 -4.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 1.9292 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 0.8231 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 2.3915 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 1.7041 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 -0.1746 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 -1.1354 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -0.8192 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 1.9806 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 -0.0251 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 1.3626 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 -0.6475 4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -0.1463 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 -1.9465 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 -2.3674 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -4.4341 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5802 -0.3376 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4342 0.1141 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7269 -2.3609 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 -0.9486 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0720 -2.9351 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7602 -3.5046 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6476 -2.7313 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3753 -4.1443 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1191 -1.0369 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5246 -1.6981 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6160 -0.3174 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 -2.2953 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9368 -3.1913 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4648 1.8706 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8605 3.5458 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4678 3.1790 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2299 1.9049 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9494 4.2529 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2084 3.2672 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5276 4.0985 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -0.8100 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 -2.3904 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -2.2517 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -0.7289 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.9999 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 0.9761 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -0.2397 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -0.6327 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 1.1107 -3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 0.4555 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 0.7995 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 4.1262 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 5.0364 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 5.9055 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 4.4307 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 2.9646 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.8064 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 1.4915 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 0.3331 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0470 0.4446 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6135 1.2957 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2815 3.2583 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 2.3251 -3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7567 2.7371 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7024 4.1926 -3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6709 2.3799 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4214 6.0543 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2710 5.8092 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0268 0.8762 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0466 0.8671 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7420 -0.2932 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4677 0.8564 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6320 0.0186 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0192 -1.8388 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9445 -4.0897 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4875 -4.4356 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0448 -2.6036 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0836 -1.2829 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1853 -1.6853 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -3.8074 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0967 -5.1338 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -5.7446 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -5.1562 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 -3.1581 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1351 -2.0864 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4717 -3.7634 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -3.4802 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.8503 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -2.2189 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -0.5434 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 0.1590 3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -0.5823 4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 -1.8929 3.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -1.1246 5.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -2.9762 5.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 -3.7556 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -2.6312 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 29 35 2 0 0 0 0 5 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 63 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 73 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 84 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 91 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 35 26 1 0 0 0 0 97 43 1 0 0 0 0 69 65 1 0 0 0 0 80 75 1 0 0 0 0 1 99 1 0 0 0 0 1100 1 0 0 0 0 1101 1 0 0 0 0 2102 1 0 0 0 0 2103 1 0 0 0 0 3104 1 1 0 0 0 4105 1 0 0 0 0 4106 1 0 0 0 0 4107 1 0 0 0 0 5108 1 1 0 0 0 6109 1 0 0 0 0 9110 1 1 0 0 0 10111 1 0 0 0 0 10112 1 0 0 0 0 11113 1 0 0 0 0 11114 1 0 0 0 0 14115 1 0 0 0 0 15116 1 0 0 0 0 18117 1 6 0 0 0 19118 1 0 0 0 0 19119 1 0 0 0 0 20120 1 1 0 0 0 21121 1 0 0 0 0 21122 1 0 0 0 0 21123 1 0 0 0 0 22124 1 0 0 0 0 22125 1 0 0 0 0 22126 1 0 0 0 0 23127 1 0 0 0 0 27128 1 0 0 0 0 32129 1 6 0 0 0 33130 1 0 0 0 0 33131 1 0 0 0 0 33132 1 0 0 0 0 34133 1 0 0 0 0 34134 1 0 0 0 0 34135 1 0 0 0 0 38136 1 0 0 0 0 39137 1 0 0 0 0 39138 1 0 0 0 0 40139 1 0 0 0 0 40140 1 0 0 0 0 41141 1 0 0 0 0 41142 1 0 0 0 0 42143 1 0 0 0 0 42144 1 0 0 0 0 43145 1 6 0 0 0 44146 1 0 0 0 0 47147 1 6 0 0 0 48148 1 0 0 0 0 48149 1 0 0 0 0 50150 1 0 0 0 0 50151 1 0 0 0 0 52152 1 0 0 0 0 55153 1 6 0 0 0 56154 1 0 0 0 0 56155 1 0 0 0 0 59156 1 0 0 0 0 60157 1 0 0 0 0 63158 1 6 0 0 0 64159 1 0 0 0 0 64160 1 0 0 0 0 66161 1 0 0 0 0 68162 1 0 0 0 0 69163 1 0 0 0 0 70164 1 0 0 0 0 73165 1 1 0 0 0 74166 1 0 0 0 0 74167 1 0 0 0 0 76168 1 0 0 0 0 77169 1 0 0 0 0 78170 1 0 0 0 0 79171 1 0 0 0 0 80172 1 0 0 0 0 81173 1 0 0 0 0 84174 1 6 0 0 0 85175 1 6 0 0 0 86176 1 0 0 0 0 86177 1 0 0 0 0 86178 1 0 0 0 0 87179 1 0 0 0 0 87180 1 0 0 0 0 87181 1 0 0 0 0 88182 1 0 0 0 0 91183 1 6 0 0 0 92184 1 0 0 0 0 92185 1 0 0 0 0 93186 1 0 0 0 0 93187 1 0 0 0 0 94188 1 0 0 0 0 94189 1 0 0 0 0 95190 1 0 0 0 0 95191 1 0 0 0 0 96192 1 0 0 0 0 M END 3D MOL for NP0022450 (Bacitracin I1)RDKit 3D 192195 0 0 0 0 0 0 0 0999 V2000 5.1752 1.6675 -3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 1.3624 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.8710 -1.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8610 -0.3548 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 0.9003 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3300 0.5247 1.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 0.8574 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 1.5732 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.5021 2.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1724 -0.5373 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 -1.8836 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -2.8341 3.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -2.3585 4.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -4.1727 3.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7978 -0.0290 1.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 -0.1851 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4334 0.1495 3.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1053 -0.7783 1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3764 -1.6482 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4031 -2.3131 -0.9265 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7327 -3.2189 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1959 -1.2632 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 -1.4141 1.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3393 -2.0472 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3561 -3.0786 2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6902 -1.4982 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8346 -2.2030 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0325 -1.1616 1.0762 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9915 0.1115 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3289 1.3624 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5227 1.5878 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2628 2.3231 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6338 2.7872 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7817 3.5252 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8067 -0.3508 0.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 0.0945 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 0.2152 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.7473 -0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -1.5696 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -1.1154 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 0.0066 -2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 0.2075 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 0.2376 -1.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6408 1.1849 -0.4327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.5289 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.8045 0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 3.7576 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6787 4.9399 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 4.8442 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 4.0250 2.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 5.5440 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 3.7712 -1.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.9047 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 2.7652 -3.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 2.0773 -1.7217 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1281 1.0479 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 1.6435 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4558 2.7525 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 0.9269 1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3829 2.8564 -1.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 3.1710 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5857 4.4752 -2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 2.4326 -2.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9023 3.3492 -2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2775 3.9322 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1891 3.3261 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3205 4.1201 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5520 5.2074 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9274 5.0668 -0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0681 1.1627 -2.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7326 0.1129 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5584 -1.0350 -1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5311 -0.0405 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9080 -0.0593 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7449 -1.1953 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5841 -0.9818 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3697 -2.0147 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3404 -3.2665 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4850 -3.4437 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6977 -2.4333 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8998 -1.2400 0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 -2.3250 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8993 -3.3630 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 -2.5642 -0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5154 -3.6144 -1.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1311 -4.9496 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 -3.1512 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 -3.0181 1.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 -2.8878 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -3.9320 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -1.6838 1.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1056 -1.2801 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -0.8481 3.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 -1.7383 4.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -2.9902 4.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 -1.8390 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.1833 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -1.9066 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.5587 -4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 0.8421 -4.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 1.9292 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 0.8231 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 2.3915 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 1.7041 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 -0.1746 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 -1.1354 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -0.8192 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 1.9806 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 -0.0251 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 1.3626 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 -0.6475 4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -0.1463 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 -1.9465 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 -2.3674 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -4.4341 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5802 -0.3376 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4342 0.1141 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7269 -2.3609 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 -0.9486 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0720 -2.9351 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7602 -3.5046 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6476 -2.7313 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3753 -4.1443 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1191 -1.0369 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5246 -1.6981 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6160 -0.3174 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 -2.2953 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9368 -3.1913 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4648 1.8706 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8605 3.5458 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4678 3.1790 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2299 1.9049 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9494 4.2529 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2084 3.2672 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5276 4.0985 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -0.8100 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 -2.3904 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -2.2517 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -0.7289 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.9999 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 0.9761 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -0.2397 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -0.6327 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 1.1107 -3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 0.4555 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 0.7995 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 4.1262 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 5.0364 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 5.9055 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 4.4307 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 2.9646 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.8064 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 1.4915 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 0.3331 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0470 0.4446 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6135 1.2957 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2815 3.2583 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 2.3251 -3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7567 2.7371 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7024 4.1926 -3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6709 2.3799 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4214 6.0543 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2710 5.8092 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0268 0.8762 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0466 0.8671 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7420 -0.2932 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4677 0.8564 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6320 0.0186 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0192 -1.8388 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9445 -4.0897 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4875 -4.4356 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0448 -2.6036 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0836 -1.2829 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1853 -1.6853 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -3.8074 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0967 -5.1338 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -5.7446 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -5.1562 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 -3.1581 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1351 -2.0864 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4717 -3.7634 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -3.4802 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.8503 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -2.2189 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -0.5434 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 0.1590 3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -0.5823 4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 -1.8929 3.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -1.1246 5.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -2.9762 5.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 -3.7556 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -2.6312 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 29 35 2 0 5 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 2 0 47 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 55 60 1 0 60 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 63 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 2 0 76 77 1 0 77 78 2 0 78 79 1 0 79 80 2 0 73 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 84 85 1 0 85 86 1 0 85 87 1 0 84 88 1 0 88 89 1 0 89 90 2 0 89 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 91 96 1 0 96 97 1 0 97 98 2 0 35 26 1 0 97 43 1 0 69 65 1 0 80 75 1 0 1 99 1 0 1100 1 0 1101 1 0 2102 1 0 2103 1 0 3104 1 1 4105 1 0 4106 1 0 4107 1 0 5108 1 1 6109 1 0 9110 1 1 10111 1 0 10112 1 0 11113 1 0 11114 1 0 14115 1 0 15116 1 0 18117 1 6 19118 1 0 19119 1 0 20120 1 1 21121 1 0 21122 1 0 21123 1 0 22124 1 0 22125 1 0 22126 1 0 23127 1 0 27128 1 0 32129 1 6 33130 1 0 33131 1 0 33132 1 0 34133 1 0 34134 1 0 34135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 6 44146 1 0 47147 1 6 48148 1 0 48149 1 0 50150 1 0 50151 1 0 52152 1 0 55153 1 6 56154 1 0 56155 1 0 59156 1 0 60157 1 0 63158 1 6 64159 1 0 64160 1 0 66161 1 0 68162 1 0 69163 1 0 70164 1 0 73165 1 1 74166 1 0 74167 1 0 76168 1 0 77169 1 0 78170 1 0 79171 1 0 80172 1 0 81173 1 0 84174 1 6 85175 1 6 86176 1 0 86177 1 0 86178 1 0 87179 1 0 87180 1 0 87181 1 0 88182 1 0 91183 1 6 92184 1 0 92185 1 0 93186 1 0 93187 1 0 94188 1 0 94189 1 0 95190 1 0 95191 1 0 96192 1 0 M END 3D SDF for NP0022450 (Bacitracin I1)Mrv1652307042108083D 192195 0 0 0 0 999 V2000 5.1752 1.6675 -3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 1.3624 -2.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0920 0.8710 -1.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8610 -0.3548 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 0.9003 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3300 0.5247 1.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 0.8574 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 1.5732 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.5021 2.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1724 -0.5373 3.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8890 -1.8836 2.6538 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4317 -2.8341 3.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -2.3585 4.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -4.1727 3.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7978 -0.0290 1.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 -0.1851 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4334 0.1495 3.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1053 -0.7783 1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3764 -1.6482 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4031 -2.3131 -0.9265 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7327 -3.2189 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1959 -1.2632 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 -1.4141 1.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3393 -2.0472 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3561 -3.0786 2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6902 -1.4982 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8346 -2.2030 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0325 -1.1616 1.0762 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9915 0.1115 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3289 1.3624 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5227 1.5878 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2628 2.3231 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6338 2.7872 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7817 3.5252 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8067 -0.3508 0.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 0.0945 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 0.2152 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.7473 -0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -1.5696 -1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2362 -1.1154 -1.1137 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0782 0.0066 -2.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4697 0.2075 -2.4334 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5919 0.2376 -1.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6408 1.1849 -0.4327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.5289 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.8045 0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 3.7576 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6787 4.9399 0.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3451 4.8442 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 4.0250 2.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 5.5440 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 3.7712 -1.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.9047 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 2.7652 -3.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 2.0773 -1.7217 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1281 1.0479 -0.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9595 1.6435 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4558 2.7525 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 0.9269 1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3829 2.8564 -1.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 3.1710 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5857 4.4752 -2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 2.4326 -2.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9023 3.3492 -2.4970 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2775 3.9322 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1891 3.3261 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3205 4.1201 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5520 5.2074 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9274 5.0668 -0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0681 1.1627 -2.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7326 0.1129 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5584 -1.0350 -1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5311 -0.0405 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9080 -0.0593 0.9028 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7449 -1.1953 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5841 -0.9818 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3697 -2.0147 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3404 -3.2665 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4850 -3.4437 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6977 -2.4333 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8998 -1.2400 0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 -2.3250 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8993 -3.3630 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 -2.5642 -0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5154 -3.6144 -1.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1311 -4.9496 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 -3.1512 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 -3.0181 1.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 -2.8878 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -3.9320 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -1.6838 1.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1056 -1.2801 2.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9023 -0.8481 3.6806 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8819 -1.7383 4.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4099 -2.9902 4.8360 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9857 -1.8390 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.1833 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -1.9066 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.5587 -4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 0.8421 -4.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 1.9292 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 0.8231 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 2.3915 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 1.7041 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 -0.1746 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 -1.1354 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -0.8192 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 1.9806 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 -0.0251 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 1.3626 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 -0.6475 4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -0.1463 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 -1.9465 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 -2.3674 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -4.4341 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5802 -0.3376 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4342 0.1141 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7269 -2.3609 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 -0.9486 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0720 -2.9351 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7602 -3.5046 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6476 -2.7313 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3753 -4.1443 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1191 -1.0369 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5246 -1.6981 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6160 -0.3174 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 -2.2953 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9368 -3.1913 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4648 1.8706 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8605 3.5458 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4678 3.1790 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2299 1.9049 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9494 4.2529 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2084 3.2672 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5276 4.0985 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -0.8100 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 -2.3904 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -2.2517 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -0.7289 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.9999 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 0.9761 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -0.2397 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -0.6327 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 1.1107 -3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 0.4555 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 0.7995 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 4.1262 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 5.0364 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 5.9055 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 4.4307 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 2.9646 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.8064 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 1.4915 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 0.3331 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0470 0.4446 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6135 1.2957 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2815 3.2583 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 2.3251 -3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7567 2.7371 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7024 4.1926 -3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6709 2.3799 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4214 6.0543 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2710 5.8092 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0268 0.8762 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0466 0.8671 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7420 -0.2932 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4677 0.8564 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6320 0.0186 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0192 -1.8388 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9445 -4.0897 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4875 -4.4356 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0448 -2.6036 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0836 -1.2829 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1853 -1.6853 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -3.8074 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0967 -5.1338 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -5.7446 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -5.1562 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 -3.1581 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1351 -2.0864 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4717 -3.7634 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -3.4802 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.8503 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -2.2189 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -0.5434 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 0.1590 3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -0.5823 4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 -1.8929 3.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -1.1246 5.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -2.9762 5.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 -3.7556 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -2.6312 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 29 35 2 0 0 0 0 5 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 63 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 73 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 84 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 91 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 35 26 1 0 0 0 0 97 43 1 0 0 0 0 69 65 1 0 0 0 0 80 75 1 0 0 0 0 1 99 1 0 0 0 0 1100 1 0 0 0 0 1101 1 0 0 0 0 2102 1 0 0 0 0 2103 1 0 0 0 0 3104 1 1 0 0 0 4105 1 0 0 0 0 4106 1 0 0 0 0 4107 1 0 0 0 0 5108 1 1 0 0 0 6109 1 0 0 0 0 9110 1 1 0 0 0 10111 1 0 0 0 0 10112 1 0 0 0 0 11113 1 0 0 0 0 11114 1 0 0 0 0 14115 1 0 0 0 0 15116 1 0 0 0 0 18117 1 6 0 0 0 19118 1 0 0 0 0 19119 1 0 0 0 0 20120 1 1 0 0 0 21121 1 0 0 0 0 21122 1 0 0 0 0 21123 1 0 0 0 0 22124 1 0 0 0 0 22125 1 0 0 0 0 22126 1 0 0 0 0 23127 1 0 0 0 0 27128 1 0 0 0 0 32129 1 6 0 0 0 33130 1 0 0 0 0 33131 1 0 0 0 0 33132 1 0 0 0 0 34133 1 0 0 0 0 34134 1 0 0 0 0 34135 1 0 0 0 0 38136 1 0 0 0 0 39137 1 0 0 0 0 39138 1 0 0 0 0 40139 1 0 0 0 0 40140 1 0 0 0 0 41141 1 0 0 0 0 41142 1 0 0 0 0 42143 1 0 0 0 0 42144 1 0 0 0 0 43145 1 6 0 0 0 44146 1 0 0 0 0 47147 1 6 0 0 0 48148 1 0 0 0 0 48149 1 0 0 0 0 50150 1 0 0 0 0 50151 1 0 0 0 0 52152 1 0 0 0 0 55153 1 6 0 0 0 56154 1 0 0 0 0 56155 1 0 0 0 0 59156 1 0 0 0 0 60157 1 0 0 0 0 63158 1 6 0 0 0 64159 1 0 0 0 0 64160 1 0 0 0 0 66161 1 0 0 0 0 68162 1 0 0 0 0 69163 1 0 0 0 0 70164 1 0 0 0 0 73165 1 1 0 0 0 74166 1 0 0 0 0 74167 1 0 0 0 0 76168 1 0 0 0 0 77169 1 0 0 0 0 78170 1 0 0 0 0 79171 1 0 0 0 0 80172 1 0 0 0 0 81173 1 0 0 0 0 84174 1 6 0 0 0 85175 1 6 0 0 0 86176 1 0 0 0 0 86177 1 0 0 0 0 86178 1 0 0 0 0 87179 1 0 0 0 0 87180 1 0 0 0 0 87181 1 0 0 0 0 88182 1 0 0 0 0 91183 1 6 0 0 0 92184 1 0 0 0 0 92185 1 0 0 0 0 93186 1 0 0 0 0 93187 1 0 0 0 0 94188 1 0 0 0 0 94189 1 0 0 0 0 95190 1 0 0 0 0 95191 1 0 0 0 0 96192 1 0 0 0 0 M END > <DATABASE_ID> NP0022450 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C64H94N16O17S/c1-9-35(8)51(80-55(89)40(20-21-48(82)83)72-56(90)41(24-32(2)3)73-61(95)46-30-98-64(78-46)52(86)34(6)7)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)79-50(33(4)5)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,88)(H,80,89)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1 > <INCHI_KEY> MQDUDXZXXPNEAD-VQKFMQNUSA-N > <FORMULA> C64H94N16O17S > <MOLECULAR_WEIGHT> 1391.61 > <EXACT_MASS> 1390.670356805 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 192 > <JCHEM_AVERAGE_POLARIZABILITY> 144.7490019788787 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid > <ALOGPS_LOGP> -0.86 > <JCHEM_LOGP> -6.265602695886087 > <ALOGPS_LOGS> -5.11 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.8530769921377312 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.245693630671281 > <JCHEM_PKA_STRONGEST_BASIC> 9.597140106539658 > <JCHEM_POLAR_SURFACE_AREA> 522.4499999999998 > <JCHEM_REFRACTIVITY> 350.15940000000023 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.08e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-8-isopropyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022450 (Bacitracin I1)RDKit 3D 192195 0 0 0 0 0 0 0 0999 V2000 5.1752 1.6675 -3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 1.3624 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.8710 -1.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8610 -0.3548 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 0.9003 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3300 0.5247 1.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 0.8574 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 1.5732 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.5021 2.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1724 -0.5373 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 -1.8836 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 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10112 1 0 11113 1 0 11114 1 0 14115 1 0 15116 1 0 18117 1 6 19118 1 0 19119 1 0 20120 1 1 21121 1 0 21122 1 0 21123 1 0 22124 1 0 22125 1 0 22126 1 0 23127 1 0 27128 1 0 32129 1 6 33130 1 0 33131 1 0 33132 1 0 34133 1 0 34134 1 0 34135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 6 44146 1 0 47147 1 6 48148 1 0 48149 1 0 50150 1 0 50151 1 0 52152 1 0 55153 1 6 56154 1 0 56155 1 0 59156 1 0 60157 1 0 63158 1 6 64159 1 0 64160 1 0 66161 1 0 68162 1 0 69163 1 0 70164 1 0 73165 1 1 74166 1 0 74167 1 0 76168 1 0 77169 1 0 78170 1 0 79171 1 0 80172 1 0 81173 1 0 84174 1 6 85175 1 6 86176 1 0 86177 1 0 86178 1 0 87179 1 0 87180 1 0 87181 1 0 88182 1 0 91183 1 6 92184 1 0 92185 1 0 93186 1 0 93187 1 0 94188 1 0 94189 1 0 95190 1 0 95191 1 0 96192 1 0 M END PDB for NP0022450 (Bacitracin I1)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 5.175 1.668 -3.698 0.00 0.00 C+0 HETATM 2 C UNK 0 4.223 1.362 -2.507 0.00 0.00 C+0 HETATM 3 C UNK 0 5.092 0.871 -1.371 0.00 0.00 C+0 HETATM 4 C UNK 0 5.861 -0.355 -1.717 0.00 0.00 C+0 HETATM 5 C UNK 0 4.469 0.900 -0.020 0.00 0.00 C+0 HETATM 6 N UNK 0 5.330 0.525 1.098 0.00 0.00 N+0 HETATM 7 C UNK 0 6.683 0.857 1.216 0.00 0.00 C+0 HETATM 8 O UNK 0 7.202 1.573 0.259 0.00 0.00 O+0 HETATM 9 C UNK 0 7.647 0.502 2.265 0.00 0.00 C+0 HETATM 10 C UNK 0 7.172 -0.537 3.225 0.00 0.00 C+0 HETATM 11 C UNK 0 6.889 -1.884 2.654 0.00 0.00 C+0 HETATM 12 C UNK 0 6.432 -2.834 3.723 0.00 0.00 C+0 HETATM 13 O UNK 0 6.313 -2.358 4.895 0.00 0.00 O+0 HETATM 14 O UNK 0 6.148 -4.173 3.445 0.00 0.00 O+0 HETATM 15 N UNK 0 8.798 -0.029 1.518 0.00 0.00 N+0 HETATM 16 C UNK 0 10.107 -0.185 1.962 0.00 0.00 C+0 HETATM 17 O UNK 0 10.433 0.150 3.120 0.00 0.00 O+0 HETATM 18 C UNK 0 11.105 -0.778 1.020 0.00 0.00 C+0 HETATM 19 C UNK 0 10.376 -1.648 -0.023 0.00 0.00 C+0 HETATM 20 C UNK 0 11.403 -2.313 -0.927 0.00 0.00 C+0 HETATM 21 C UNK 0 10.733 -3.219 -1.956 0.00 0.00 C+0 HETATM 22 C UNK 0 12.196 -1.263 -1.672 0.00 0.00 C+0 HETATM 23 N UNK 0 12.242 -1.414 1.468 0.00 0.00 N+0 HETATM 24 C UNK 0 13.339 -2.047 1.914 0.00 0.00 C+0 HETATM 25 O UNK 0 13.356 -3.079 2.661 0.00 0.00 O+0 HETATM 26 C UNK 0 14.690 -1.498 1.492 0.00 0.00 C+0 HETATM 27 C UNK 0 15.835 -2.203 1.724 0.00 0.00 C+0 HETATM 28 S UNK 0 17.032 -1.162 1.076 0.00 0.00 S+0 HETATM 29 C UNK 0 15.992 0.112 0.551 0.00 0.00 C+0 HETATM 30 C UNK 0 16.329 1.362 -0.127 0.00 0.00 C+0 HETATM 31 O UNK 0 17.523 1.588 -0.419 0.00 0.00 O+0 HETATM 32 C UNK 0 15.263 2.323 -0.447 0.00 0.00 C+0 HETATM 33 C UNK 0 14.634 2.787 0.860 0.00 0.00 C+0 HETATM 34 C UNK 0 15.782 3.525 -1.192 0.00 0.00 C+0 HETATM 35 N UNK 0 14.807 -0.351 0.905 0.00 0.00 N+0 HETATM 36 C UNK 0 3.204 0.095 0.114 0.00 0.00 C+0 HETATM 37 O UNK 0 2.585 0.215 1.192 0.00 0.00 O+0 HETATM 38 N UNK 0 2.751 -0.747 -0.904 0.00 0.00 N+0 HETATM 39 C UNK 0 1.649 -1.570 -1.079 0.00 0.00 C+0 HETATM 40 C UNK 0 0.236 -1.115 -1.114 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.078 0.007 -2.039 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.470 0.208 -2.433 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.592 0.238 -1.472 0.00 0.00 C+0 HETATM 44 N UNK 0 -2.641 1.185 -0.433 0.00 0.00 N+0 HETATM 45 C UNK 0 -2.275 2.529 -0.344 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.218 2.805 0.395 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.828 3.758 -0.918 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.679 4.940 0.064 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.345 4.844 1.318 0.00 0.00 C+0 HETATM 50 N UNK 0 -2.936 4.025 2.380 0.00 0.00 N+0 HETATM 51 O UNK 0 -4.406 5.544 1.534 0.00 0.00 O+0 HETATM 52 N UNK 0 -4.141 3.771 -1.452 0.00 0.00 N+0 HETATM 53 C UNK 0 -5.039 2.905 -2.053 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.813 2.765 -3.408 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.181 2.077 -1.722 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.128 1.048 -0.621 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.960 1.644 0.715 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.456 2.753 0.960 0.00 0.00 O+0 HETATM 59 O UNK 0 -6.407 0.927 1.816 0.00 0.00 O+0 HETATM 60 N UNK 0 -7.383 2.856 -1.313 0.00 0.00 N+0 HETATM 61 C UNK 0 -8.528 3.171 -1.984 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.586 4.475 -2.297 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.676 2.433 -2.438 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.902 3.349 -2.497 0.00 0.00 C+0 HETATM 65 C UNK 0 -11.277 3.932 -1.202 0.00 0.00 C+0 HETATM 66 C UNK 0 -12.189 3.326 -0.297 0.00 0.00 C+0 HETATM 67 N UNK 0 -12.320 4.120 0.769 0.00 0.00 N+0 HETATM 68 C UNK 0 -11.552 5.207 0.615 0.00 0.00 C+0 HETATM 69 N UNK 0 -10.927 5.067 -0.595 0.00 0.00 N+0 HETATM 70 N UNK 0 -10.068 1.163 -2.028 0.00 0.00 N+0 HETATM 71 C UNK 0 -9.733 0.113 -1.203 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.558 -1.035 -1.861 0.00 0.00 O+0 HETATM 73 C UNK 0 -9.531 -0.041 0.222 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.908 -0.059 0.903 0.00 0.00 C+0 HETATM 75 C UNK 0 -11.745 -1.195 0.425 0.00 0.00 C+0 HETATM 76 C UNK 0 -12.584 -0.982 -0.656 0.00 0.00 C+0 HETATM 77 C UNK 0 -13.370 -2.015 -1.124 0.00 0.00 C+0 HETATM 78 C UNK 0 -13.340 -3.267 -0.543 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.485 -3.444 0.543 0.00 0.00 C+0 HETATM 80 C UNK 0 -11.698 -2.433 1.027 0.00 0.00 C+0 HETATM 81 N UNK 0 -8.900 -1.240 0.710 0.00 0.00 N+0 HETATM 82 C UNK 0 -8.188 -2.325 0.209 0.00 0.00 C+0 HETATM 83 O UNK 0 -8.899 -3.363 -0.117 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.754 -2.564 -0.034 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.515 -3.614 -1.113 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.131 -4.950 -0.802 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.778 -3.151 -2.489 0.00 0.00 C+0 HETATM 88 N UNK 0 -6.080 -3.018 1.208 0.00 0.00 N+0 HETATM 89 C UNK 0 -4.712 -2.888 1.457 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.122 -3.932 1.914 0.00 0.00 O+0 HETATM 91 C UNK 0 -3.846 -1.684 1.262 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.106 -1.280 2.522 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.902 -0.848 3.681 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.882 -1.738 4.313 0.00 0.00 C+0 HETATM 95 N UNK 0 -4.410 -2.990 4.836 0.00 0.00 N+0 HETATM 96 N UNK 0 -2.986 -1.839 0.115 0.00 0.00 N+0 HETATM 97 C UNK 0 -2.911 -1.183 -1.084 0.00 0.00 C+0 HETATM 98 O UNK 0 -3.168 -1.907 -2.148 0.00 0.00 O+0 HETATM 99 H UNK 0 4.793 2.559 -4.248 0.00 0.00 H+0 HETATM 100 H UNK 0 5.183 0.842 -4.416 0.00 0.00 H+0 HETATM 101 H UNK 0 6.193 1.929 -3.307 0.00 0.00 H+0 HETATM 102 H UNK 0 3.397 0.823 -2.861 0.00 0.00 H+0 HETATM 103 H UNK 0 3.822 2.392 -2.225 0.00 0.00 H+0 HETATM 104 H UNK 0 5.889 1.704 -1.328 0.00 0.00 H+0 HETATM 105 H UNK 0 6.966 -0.175 -1.783 0.00 0.00 H+0 HETATM 106 H UNK 0 5.795 -1.135 -0.893 0.00 0.00 H+0 HETATM 107 H UNK 0 5.619 -0.819 -2.691 0.00 0.00 H+0 HETATM 108 H UNK 0 4.226 1.981 0.180 0.00 0.00 H+0 HETATM 109 H UNK 0 4.902 -0.025 1.878 0.00 0.00 H+0 HETATM 110 H UNK 0 8.026 1.363 2.857 0.00 0.00 H+0 HETATM 111 H UNK 0 7.893 -0.648 4.084 0.00 0.00 H+0 HETATM 112 H UNK 0 6.210 -0.146 3.668 0.00 0.00 H+0 HETATM 113 H UNK 0 6.171 -1.946 1.839 0.00 0.00 H+0 HETATM 114 H UNK 0 7.837 -2.367 2.263 0.00 0.00 H+0 HETATM 115 H UNK 0 5.869 -4.434 2.540 0.00 0.00 H+0 HETATM 116 H UNK 0 8.580 -0.338 0.507 0.00 0.00 H+0 HETATM 117 H UNK 0 11.434 0.114 0.376 0.00 0.00 H+0 HETATM 118 H UNK 0 9.727 -2.361 0.491 0.00 0.00 H+0 HETATM 119 H UNK 0 9.820 -0.949 -0.702 0.00 0.00 H+0 HETATM 120 H UNK 0 12.072 -2.935 -0.314 0.00 0.00 H+0 HETATM 121 H UNK 0 9.760 -3.505 -1.506 0.00 0.00 H+0 HETATM 122 H UNK 0 10.648 -2.731 -2.934 0.00 0.00 H+0 HETATM 123 H UNK 0 11.375 -4.144 -2.077 0.00 0.00 H+0 HETATM 124 H UNK 0 13.119 -1.037 -1.134 0.00 0.00 H+0 HETATM 125 H UNK 0 12.525 -1.698 -2.660 0.00 0.00 H+0 HETATM 126 H UNK 0 11.616 -0.317 -1.802 0.00 0.00 H+0 HETATM 127 H UNK 0 11.409 -2.295 2.138 0.00 0.00 H+0 HETATM 128 H UNK 0 15.937 -3.191 2.199 0.00 0.00 H+0 HETATM 129 H UNK 0 14.465 1.871 -1.091 0.00 0.00 H+0 HETATM 130 H UNK 0 13.861 3.546 0.683 0.00 0.00 H+0 HETATM 131 H UNK 0 15.468 3.179 1.496 0.00 0.00 H+0 HETATM 132 H UNK 0 14.230 1.905 1.373 0.00 0.00 H+0 HETATM 133 H UNK 0 14.949 4.253 -1.440 0.00 0.00 H+0 HETATM 134 H UNK 0 16.208 3.267 -2.185 0.00 0.00 H+0 HETATM 135 H UNK 0 16.528 4.098 -0.626 0.00 0.00 H+0 HETATM 136 H UNK 0 3.521 -0.810 -1.714 0.00 0.00 H+0 HETATM 137 H UNK 0 1.752 -2.390 -0.245 0.00 0.00 H+0 HETATM 138 H UNK 0 1.772 -2.252 -1.982 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.026 -0.729 -0.065 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.394 -2.000 -1.228 0.00 0.00 H+0 HETATM 141 H UNK 0 0.401 0.976 -1.693 0.00 0.00 H+0 HETATM 142 H UNK 0 0.482 -0.240 -2.990 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.732 -0.633 -3.171 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.493 1.111 -3.115 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.505 0.456 -2.192 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.043 0.800 0.502 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.065 4.126 -1.742 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.568 5.036 0.268 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.901 5.906 -0.492 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.551 4.431 3.289 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.003 2.965 2.389 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.533 4.806 -1.428 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.542 1.492 -2.658 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.281 0.333 -0.788 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.047 0.445 -0.741 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.614 1.296 2.716 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.282 3.258 -0.310 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.462 2.325 -3.608 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.757 2.737 -2.870 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.702 4.193 -3.219 0.00 0.00 H+0 HETATM 161 H UNK 0 -12.671 2.380 -0.514 0.00 0.00 H+0 HETATM 162 H UNK 0 -11.421 6.054 1.312 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.271 5.809 -0.944 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.027 0.876 -2.600 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.047 0.867 0.685 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.742 -0.293 2.011 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.468 0.856 0.776 0.00 0.00 H+0 HETATM 168 H UNK 0 -12.632 0.019 -1.140 0.00 0.00 H+0 HETATM 169 H UNK 0 -14.019 -1.839 -1.974 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.944 -4.090 -0.900 0.00 0.00 H+0 HETATM 171 H UNK 0 -12.488 -4.436 0.971 0.00 0.00 H+0 HETATM 172 H UNK 0 -11.045 -2.604 1.880 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.084 -1.283 1.824 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.185 -1.685 -0.361 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.390 -3.807 -1.016 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.097 -5.134 -1.336 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.440 -5.745 -1.205 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.181 -5.156 0.289 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.800 -3.158 -3.052 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.135 -2.086 -2.511 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.472 -3.763 -3.093 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.684 -3.480 1.946 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.595 -0.850 1.098 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.511 -2.219 2.829 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.337 -0.543 2.250 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.385 0.159 3.498 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.144 -0.582 4.506 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.729 -1.893 3.656 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.340 -1.125 5.188 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.067 -2.976 5.808 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.124 -3.756 4.684 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.265 -2.631 0.262 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 102 103 CONECT 3 2 4 5 104 CONECT 4 3 105 106 107 CONECT 5 3 6 36 108 CONECT 6 5 7 109 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 110 CONECT 10 9 11 111 112 CONECT 11 10 12 113 114 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 115 CONECT 15 9 16 116 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 117 CONECT 19 18 20 118 119 CONECT 20 19 21 22 120 CONECT 21 20 121 122 123 CONECT 22 20 124 125 126 CONECT 23 18 24 127 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 35 CONECT 27 26 28 128 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 129 CONECT 33 32 130 131 132 CONECT 34 32 133 134 135 CONECT 35 29 26 CONECT 36 5 37 38 CONECT 37 36 CONECT 38 36 39 136 CONECT 39 38 40 137 138 CONECT 40 39 41 139 140 CONECT 41 40 42 141 142 CONECT 42 41 43 143 144 CONECT 43 42 44 97 145 CONECT 44 43 45 146 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 147 CONECT 48 47 49 148 149 CONECT 49 48 50 51 CONECT 50 49 150 151 CONECT 51 49 CONECT 52 47 53 152 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 153 CONECT 56 55 57 154 155 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 156 CONECT 60 55 61 157 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 70 158 CONECT 64 63 65 159 160 CONECT 65 64 66 69 CONECT 66 65 67 161 CONECT 67 66 68 CONECT 68 67 69 162 CONECT 69 68 65 163 CONECT 70 63 71 164 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 81 165 CONECT 74 73 75 166 167 CONECT 75 74 76 80 CONECT 76 75 77 168 CONECT 77 76 78 169 CONECT 78 77 79 170 CONECT 79 78 80 171 CONECT 80 79 75 172 CONECT 81 73 82 173 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 88 174 CONECT 85 84 86 87 175 CONECT 86 85 176 177 178 CONECT 87 85 179 180 181 CONECT 88 84 89 182 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 96 183 CONECT 92 91 93 184 185 CONECT 93 92 94 186 187 CONECT 94 93 95 188 189 CONECT 95 94 190 191 CONECT 96 91 97 192 CONECT 97 96 98 43 CONECT 98 97 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 2 CONECT 104 3 CONECT 105 4 CONECT 106 4 CONECT 107 4 CONECT 108 5 CONECT 109 6 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 11 CONECT 115 14 CONECT 116 15 CONECT 117 18 CONECT 118 19 CONECT 119 19 CONECT 120 20 CONECT 121 21 CONECT 122 21 CONECT 123 21 CONECT 124 22 CONECT 125 22 CONECT 126 22 CONECT 127 23 CONECT 128 27 CONECT 129 32 CONECT 130 33 CONECT 131 33 CONECT 132 33 CONECT 133 34 CONECT 134 34 CONECT 135 34 CONECT 136 38 CONECT 137 39 CONECT 138 39 CONECT 139 40 CONECT 140 40 CONECT 141 41 CONECT 142 41 CONECT 143 42 CONECT 144 42 CONECT 145 43 CONECT 146 44 CONECT 147 47 CONECT 148 48 CONECT 149 48 CONECT 150 50 CONECT 151 50 CONECT 152 52 CONECT 153 55 CONECT 154 56 CONECT 155 56 CONECT 156 59 CONECT 157 60 CONECT 158 63 CONECT 159 64 CONECT 160 64 CONECT 161 66 CONECT 162 68 CONECT 163 69 CONECT 164 70 CONECT 165 73 CONECT 166 74 CONECT 167 74 CONECT 168 76 CONECT 169 77 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 84 CONECT 175 85 CONECT 176 86 CONECT 177 86 CONECT 178 86 CONECT 179 87 CONECT 180 87 CONECT 181 87 CONECT 182 88 CONECT 183 91 CONECT 184 92 CONECT 185 92 CONECT 186 93 CONECT 187 93 CONECT 188 94 CONECT 189 94 CONECT 190 95 CONECT 191 95 CONECT 192 96 MASTER 0 0 0 0 0 0 0 0 192 0 390 0 END SMILES for NP0022450 (Bacitracin I1)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0022450 (Bacitracin I1)InChI=1S/C64H94N16O17S/c1-9-35(8)51(80-55(89)40(20-21-48(82)83)72-56(90)41(24-32(2)3)73-61(95)46-30-98-64(78-46)52(86)34(6)7)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)79-50(33(4)5)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,88)(H,80,89)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1 3D Structure for NP0022450 (Bacitracin I1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C64H94N16O17S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1391.6100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1390.67036 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-8-isopropyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CSC(=N1)C(=O)C(C)C)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C64H94N16O17S/c1-9-35(8)51(80-55(89)40(20-21-48(82)83)72-56(90)41(24-32(2)3)73-61(95)46-30-98-64(78-46)52(86)34(6)7)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)79-50(33(4)5)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,88)(H,80,89)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MQDUDXZXXPNEAD-VQKFMQNUSA-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 | NPA008002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8164669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9989087 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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