Showing NP-Card for Glycinocin B (NP0004707)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:07:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004707 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glycinocin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glycinocin B is found in Actinomyces sp. and Actinomycete sp.. Based on a literature review very few articles have been published on (3S)-3-{[(3S,7S,13S,16R,22S,28S)-13-(butan-2-yl)-22,28-bis(carboxymethyl)-6,15,18,21,24,27,30,33-octahydroxy-16-(1-hydroxyethyl)-2,12-dioxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0⁷,¹¹]Octatriaconta-5,14,17,20,23,26,29,32-octaen-3-yl]-C-hydroxycarbonimidoyl}-3-{[(2E)-1-hydroxy-14-methylpentadec-2-en-1-ylidene]amino}propanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004707 (Glycinocin B)
Mrv1652307012117543D
181183 0 0 0 0 999 V2000
-2.9499 -6.7616 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3904 -3.4574 1.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0004707 (Glycinocin B)
RDKit 3D
181183 0 0 0 0 0 0 0 0999 V2000
-2.9499 -6.7616 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 -6.5745 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 -5.3427 -1.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4520 -5.1876 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -4.0835 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4312 -3.1036 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 -2.7339 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 -1.4306 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -3.4574 1.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8130 -3.5604 2.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8050 -4.6631 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9054 -4.0927 3.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 -2.6526 1.2894 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3230 -1.7768 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2234 -0.5177 0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2104 -1.9563 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6078 -1.8390 -0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4390 -0.7154 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6159 -0.9135 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1291 0.6939 -0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4871 1.4108 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3644 2.8364 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2446 3.1641 1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3831 3.8173 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3992 1.3405 -1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1887 2.0337 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4508 2.1221 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6585 2.6658 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1201 3.9944 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7618 4.3413 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2600 4.8760 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8004 4.1609 1.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8373 5.4583 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4719 6.6207 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3581 7.2129 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 7.0866 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 3.8136 0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2310 4.0767 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 4.7084 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 3.7121 2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 2.3301 2.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 1.6743 3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 0.7945 4.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 1.7651 3.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2919 2.6265 4.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 2.8581 4.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 3.6526 2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 3.7229 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 2.3317 1.8867 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 1.6747 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 2.2349 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 0.4994 0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8678 0.5815 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 0.6572 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 0.3213 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 1.2155 -1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0035 1.4578 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 2.4778 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 3.0785 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 2.8616 -2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 0.4694 -1.3857 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 1.1132 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3562 2.3571 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5655 0.4030 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6779 -0.8979 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9077 -1.6708 -2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4079 -2.4203 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0198 -1.7251 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4150 -1.2125 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8019 -0.2552 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2071 0.1372 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0874 0.7421 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4641 -0.0461 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4568 0.7291 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7501 1.0485 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6800 -0.0477 0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1023 -0.8282 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2584 -1.0314 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 -0.8370 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 -0.8721 0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 -0.8977 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6961 -0.7252 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 -1.0910 -1.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6127 -0.2994 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -0.9593 -3.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 -2.1515 -3.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 -2.4264 -1.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -3.5978 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 -4.4295 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -6.0861 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 -6.9766 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -7.7946 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 -7.5006 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -6.7225 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 -5.6437 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4736 -4.1529 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 -5.5833 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 -5.8472 -3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 -4.1941 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 -2.6055 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7207 -4.4272 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4787 -2.6227 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7799 -4.2823 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0132 -5.3977 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 -5.3060 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1964 -4.9407 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0289 -2.8247 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9393 -1.2199 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0207 -2.9760 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0111 -2.7010 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5590 0.8389 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1300 0.8418 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0066 1.3659 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1392 4.4969 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8313 1.2787 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8399 2.0543 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4253 2.8468 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8170 4.7086 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1764 3.3355 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 5.3940 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 5.6098 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 7.8741 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 3.2474 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 4.4328 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 3.9115 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 1.7101 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 0.7174 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 3.5991 4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 2.1147 5.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 3.4547 5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 1.8974 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 4.6900 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 3.1833 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 4.3354 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 4.1861 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 0.3696 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 0.1628 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 2.2666 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5093 0.4900 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 1.7904 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 3.6034 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 -0.5731 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4430 0.9548 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8383 -1.5409 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5095 -2.4638 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6002 -1.0921 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5343 -3.0277 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1166 -3.2529 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9823 -2.3463 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3792 -0.8186 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0872 -2.1202 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6219 -0.7915 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1226 0.6630 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5118 -0.7276 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7487 -0.8091 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2896 0.7773 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6357 1.7150 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0509 1.0356 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5766 -0.1600 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8269 -1.0344 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6587 0.0711 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9604 1.6391 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3096 1.7152 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6306 1.7649 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6253 0.4567 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5644 -0.0918 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2546 -1.3657 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8642 -1.5434 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9465 -1.9998 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5552 -0.6989 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1951 -1.3560 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 -1.0086 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 -1.6425 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -0.8936 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 -0.7544 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 0.7650 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5869 -0.3656 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 -0.2636 -4.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5346 -1.2687 -3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5267 -1.7855 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -2.9407 -3.9433 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
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
20 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
32 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
56 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 2 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
52 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
88 5 1 0
49 44 1 0
87 83 1 0
1 90 1 0
1 91 1 0
1 92 1 0
2 93 1 0
2 94 1 0
3 95 1 1
4 96 1 0
4 97 1 0
4 98 1 0
5 99 1 1
6100 1 0
9101 1 6
10102 1 1
11103 1 0
11104 1 0
11105 1 0
12106 1 0
13107 1 0
16108 1 0
16109 1 0
17110 1 0
20111 1 1
21112 1 0
21113 1 0
24114 1 0
25115 1 0
28116 1 0
28117 1 0
29118 1 0
32119 1 1
33120 1 0
33121 1 0
36122 1 0
37123 1 0
40124 1 0
40125 1 0
41126 1 0
44127 1 1
45128 1 0
45129 1 0
46130 1 0
46131 1 0
47132 1 0
47133 1 0
48134 1 0
48135 1 0
52136 1 6
53137 1 0
56138 1 1
57139 1 0
57140 1 0
60141 1 0
61142 1 0
64143 1 0
65144 1 0
66145 1 0
66146 1 0
67147 1 0
67148 1 0
68149 1 0
68150 1 0
69151 1 0
69152 1 0
70153 1 0
70154 1 0
71155 1 0
71156 1 0
72157 1 0
72158 1 0
73159 1 0
73160 1 0
74161 1 0
74162 1 0
75163 1 0
75164 1 0
76165 1 6
77166 1 0
77167 1 0
77168 1 0
78169 1 0
78170 1 0
78171 1 0
79172 1 0
79173 1 0
80174 1 0
83175 1 6
84176 1 0
84177 1 0
85178 1 0
85179 1 0
86180 1 0
86181 1 0
M END
3D SDF for NP0004707 (Glycinocin B)
Mrv1652307012117543D
181183 0 0 0 0 999 V2000
-2.9499 -6.7616 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 -6.5745 -1.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8961 -5.3427 -1.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4520 -5.1876 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -4.0835 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4312 -3.1036 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 -2.7339 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 -1.4306 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -3.4574 1.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8130 -3.5604 2.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8050 -4.6631 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9054 -4.0927 3.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 -2.6526 1.2894 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3230 -1.7768 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2234 -0.5177 0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2104 -1.9563 -0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6078 -1.8390 -0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4390 -0.7154 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6159 -0.9135 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1291 0.6939 -0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4871 1.4108 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3644 2.8364 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2446 3.1641 1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3831 3.8173 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3992 1.3405 -1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1887 2.0337 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4508 2.1221 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6585 2.6658 0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1201 3.9944 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7618 4.3413 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2600 4.8760 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8004 4.1609 1.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8373 5.4583 1.8113 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4719 6.6207 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3581 7.2129 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 7.0866 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 3.8136 0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2310 4.0767 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 4.7084 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 3.7121 2.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2786 2.3301 2.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 1.6743 3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 0.7945 4.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 1.7651 3.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2919 2.6265 4.2688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1949 2.8581 4.1302 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4262 3.6526 2.8650 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1617 3.7229 1.9985 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3322 2.3317 1.8867 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 1.6747 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 2.2349 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 0.4994 0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8678 0.5815 0.1871 N 0 0 2 0 0 0 0 0 0 0 0 0
3.1975 0.6572 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 0.3213 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 1.2155 -1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0035 1.4578 -2.1747 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0077 2.4778 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 3.0785 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 2.8616 -2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 0.4694 -1.3857 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 1.1132 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3562 2.3571 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5655 0.4030 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6779 -0.8979 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9077 -1.6708 -2.3478 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4079 -2.4203 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0198 -1.7251 -0.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4150 -1.2125 -0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8019 -0.2552 -1.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2071 0.1372 -1.3558 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0874 0.7421 -0.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4641 -0.0461 0.8232 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4568 0.7291 1.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7501 1.0485 1.0610 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6800 -0.0477 0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1023 -0.8282 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2584 -1.0314 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 -0.8370 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4501 -0.8721 0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 -0.8977 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6961 -0.7252 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 -1.0910 -1.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6127 -0.2994 -2.0444 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5479 -0.9593 -3.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5888 -2.1515 -3.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8009 -2.4264 -1.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -3.5978 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 -4.4295 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -6.0861 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 -6.9766 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -7.7946 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 -7.5006 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -6.7225 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 -5.6437 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4736 -4.1529 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 -5.5833 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 -5.8472 -3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 -4.1941 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 -2.6055 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7207 -4.4272 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4787 -2.6227 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7799 -4.2823 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0132 -5.3977 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 -5.3060 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1964 -4.9407 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0289 -2.8247 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9393 -1.2199 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0207 -2.9760 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0111 -2.7010 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5590 0.8389 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1300 0.8418 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0066 1.3659 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1392 4.4969 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8313 1.2787 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8399 2.0543 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4253 2.8468 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8170 4.7086 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1764 3.3355 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 5.3940 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 5.6098 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 7.8741 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 3.2474 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 4.4328 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 3.9115 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 1.7101 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 0.7174 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 3.5991 4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 2.1147 5.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 3.4547 5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 1.8974 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 4.6900 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 3.1833 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 4.3354 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 4.1861 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 0.3696 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 0.1628 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 2.2666 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5093 0.4900 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 1.7904 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 3.6034 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 -0.5731 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4430 0.9548 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8383 -1.5409 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5095 -2.4638 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6002 -1.0921 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5343 -3.0277 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1166 -3.2529 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9823 -2.3463 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3792 -0.8186 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0872 -2.1202 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6219 -0.7915 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1226 0.6630 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5118 -0.7276 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7487 -0.8091 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2896 0.7773 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6357 1.7150 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0509 1.0356 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5766 -0.1600 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8269 -1.0344 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6587 0.0711 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9604 1.6391 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3096 1.7152 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6306 1.7649 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6253 0.4567 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5644 -0.0918 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2546 -1.3657 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8642 -1.5434 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9465 -1.9998 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5552 -0.6989 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1951 -1.3560 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 -1.0086 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 -1.6425 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -0.8936 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 -0.7544 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 0.7650 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5869 -0.3656 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 -0.2636 -4.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5346 -1.2687 -3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5267 -1.7855 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -2.9407 -3.9433 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
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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
10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
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16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
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20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
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33 34 1 0 0 0 0
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34 36 1 0 0 0 0
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38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
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46 47 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
52 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88 5 1 0 0 0 0
49 44 1 0 0 0 0
87 83 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
2 93 1 0 0 0 0
2 94 1 0 0 0 0
3 95 1 1 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
5 99 1 1 0 0 0
6100 1 0 0 0 0
9101 1 6 0 0 0
10102 1 1 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
17110 1 0 0 0 0
20111 1 1 0 0 0
21112 1 0 0 0 0
21113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 0 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
29118 1 0 0 0 0
32119 1 1 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
40124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 0 0 0 0
44127 1 1 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 0 0 0 0
46131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 0 0 0 0
48135 1 0 0 0 0
52136 1 6 0 0 0
53137 1 0 0 0 0
56138 1 1 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
60141 1 0 0 0 0
61142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 0 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
67147 1 0 0 0 0
67148 1 0 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
76165 1 6 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
79172 1 0 0 0 0
79173 1 0 0 0 0
80174 1 0 0 0 0
83175 1 6 0 0 0
84176 1 0 0 0 0
84177 1 0 0 0 0
85178 1 0 0 0 0
85179 1 0 0 0 0
86180 1 0 0 0 0
86181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004707
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92N12O19/c1-6-34(4)49-58(89)70-25-19-22-41(70)54(85)59-29-39(66-53(84)38(28-48(80)81)63-42(72)23-16-14-12-10-8-7-9-11-13-15-20-33(2)3)57(88)69-24-18-17-21-40(69)55(86)62-31-44(74)65-36(26-46(76)77)51(82)60-30-43(73)64-37(27-47(78)79)52(83)61-32-45(75)67-50(35(5)71)56(87)68-49/h16,23,33-41,49-50,71H,6-15,17-22,24-32H2,1-5H3,(H,59,85)(H,60,82)(H,61,83)(H,62,86)(H,63,72)(H,64,73)(H,65,74)(H,66,84)(H,67,75)(H,68,87)(H,76,77)(H,78,79)(H,80,81)/b23-16+/t34-,35-,36-,37-,38-,39-,40-,41-,49-,50+/m0/s1
> <INCHI_KEY>
NYKOFOHQRGHCFZ-ONHLGXEGSA-N
> <FORMULA>
C58H92N12O19
> <MOLECULAR_WEIGHT>
1261.439
> <EXACT_MASS>
1260.66016879
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
132.12296686938416
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(3S,7S,13S,16R,22S,28S,34S)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1S)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-14-methylpentadec-2-enamido]propanoic acid
> <ALOGPS_LOGP>
0.94
> <JCHEM_LOGP>
-2.856551410333331
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.868321866664806
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3868384951628836
> <JCHEM_POLAR_SURFACE_AREA>
463.74999999999983
> <JCHEM_REFRACTIVITY>
312.56000000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3S,7S,13S,16R,22S,28S,34S)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1S)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-14-methylpentadec-2-enamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004707 (Glycinocin B)
RDKit 3D
181183 0 0 0 0 0 0 0 0999 V2000
-2.9499 -6.7616 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 -6.5745 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 -5.3427 -1.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4520 -5.1876 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -4.0835 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4312 -3.1036 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 -2.7339 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 -1.4306 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -3.4574 1.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8130 -3.5604 2.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8050 -4.6631 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9054 -4.0927 3.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 -2.6526 1.2894 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3230 -1.7768 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2234 -0.5177 0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2104 -1.9563 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6078 -1.8390 -0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4390 -0.7154 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6159 -0.9135 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1291 0.6939 -0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4871 1.4108 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3644 2.8364 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2446 3.1641 1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3831 3.8173 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3992 1.3405 -1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1887 2.0337 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4508 2.1221 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6585 2.6658 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1201 3.9944 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7618 4.3413 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2600 4.8760 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8004 4.1609 1.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8373 5.4583 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4719 6.6207 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3581 7.2129 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 7.0866 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 3.8136 0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2310 4.0767 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 4.7084 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 3.7121 2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 2.3301 2.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 1.6743 3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 0.7945 4.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 1.7651 3.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2919 2.6265 4.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 2.8581 4.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 3.6526 2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 3.7229 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 2.3317 1.8867 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 1.6747 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 2.2349 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 0.4994 0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8678 0.5815 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 0.6572 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 0.3213 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 1.2155 -1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0035 1.4578 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 2.4778 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 3.0785 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 2.8616 -2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 0.4694 -1.3857 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 1.1132 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3562 2.3571 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5655 0.4030 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6779 -0.8979 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9077 -1.6708 -2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4079 -2.4203 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004707 (Glycinocin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.950 -6.762 -1.999 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.093 -6.574 -1.087 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.896 -5.343 -1.111 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.452 -5.188 -2.517 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.368 -4.083 -0.506 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.431 -3.104 -0.634 0.00 0.00 N+0 HETATM 7 C UNK 0 -6.431 -2.734 0.243 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.563 -1.431 0.364 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.390 -3.457 1.073 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.813 -3.560 2.516 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.805 -4.663 2.610 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.905 -4.093 3.316 0.00 0.00 O+0 HETATM 13 N UNK 0 -8.614 -2.653 1.289 0.00 0.00 N+0 HETATM 14 C UNK 0 -9.323 -1.777 0.528 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.223 -0.518 0.882 0.00 0.00 O+0 HETATM 16 C UNK 0 -10.210 -1.956 -0.641 0.00 0.00 C+0 HETATM 17 N UNK 0 -11.608 -1.839 -0.238 0.00 0.00 N+0 HETATM 18 C UNK 0 -12.439 -0.715 -0.399 0.00 0.00 C+0 HETATM 19 O UNK 0 -13.616 -0.914 -0.903 0.00 0.00 O+0 HETATM 20 C UNK 0 -12.129 0.694 -0.060 0.00 0.00 C+0 HETATM 21 C UNK 0 -13.487 1.411 0.061 0.00 0.00 C+0 HETATM 22 C UNK 0 -13.364 2.836 0.415 0.00 0.00 C+0 HETATM 23 O UNK 0 -13.245 3.164 1.613 0.00 0.00 O+0 HETATM 24 O UNK 0 -13.383 3.817 -0.562 0.00 0.00 O+0 HETATM 25 N UNK 0 -11.399 1.341 -1.140 0.00 0.00 N+0 HETATM 26 C UNK 0 -10.189 2.034 -0.962 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.451 2.122 -2.014 0.00 0.00 O+0 HETATM 28 C UNK 0 -9.659 2.666 0.260 0.00 0.00 C+0 HETATM 29 N UNK 0 -9.120 3.994 -0.104 0.00 0.00 N+0 HETATM 30 C UNK 0 -7.762 4.341 -0.091 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.260 4.876 -1.151 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.800 4.161 1.025 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.837 5.458 1.811 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.472 6.621 0.996 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.358 7.213 0.319 0.00 0.00 O+0 HETATM 36 O UNK 0 -5.188 7.087 0.950 0.00 0.00 O+0 HETATM 37 N UNK 0 -5.492 3.814 0.537 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.231 4.077 1.059 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.406 4.708 0.300 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.701 3.712 2.414 0.00 0.00 C+0 HETATM 41 N UNK 0 -3.279 2.330 2.420 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.290 1.674 3.145 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.724 0.795 4.031 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.827 1.765 3.120 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.292 2.627 4.269 0.00 0.00 C+0 HETATM 46 C UNK 0 1.195 2.858 4.130 0.00 0.00 C+0 HETATM 47 C UNK 0 1.426 3.653 2.865 0.00 0.00 C+0 HETATM 48 C UNK 0 0.162 3.723 1.999 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.332 2.332 1.887 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.271 1.675 0.628 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.027 2.235 -0.287 0.00 0.00 O+0 HETATM 52 C UNK 0 0.483 0.499 0.213 0.00 0.00 C+0 HETATM 53 N UNK 0 1.868 0.582 0.187 0.00 0.00 N+0 HETATM 54 C UNK 0 3.197 0.657 0.169 0.00 0.00 C+0 HETATM 55 O UNK 0 4.029 0.321 1.055 0.00 0.00 O+0 HETATM 56 C UNK 0 3.950 1.216 -1.054 0.00 0.00 C+0 HETATM 57 C UNK 0 3.003 1.458 -2.175 0.00 0.00 C+0 HETATM 58 C UNK 0 2.008 2.478 -1.836 0.00 0.00 C+0 HETATM 59 O UNK 0 2.188 3.079 -0.712 0.00 0.00 O+0 HETATM 60 O UNK 0 0.928 2.862 -2.568 0.00 0.00 O+0 HETATM 61 N UNK 0 5.100 0.469 -1.386 0.00 0.00 N+0 HETATM 62 C UNK 0 6.342 1.113 -1.718 0.00 0.00 C+0 HETATM 63 O UNK 0 6.356 2.357 -1.709 0.00 0.00 O+0 HETATM 64 C UNK 0 7.566 0.403 -2.051 0.00 0.00 C+0 HETATM 65 C UNK 0 7.678 -0.898 -2.008 0.00 0.00 C+0 HETATM 66 C UNK 0 8.908 -1.671 -2.348 0.00 0.00 C+0 HETATM 67 C UNK 0 9.408 -2.420 -1.181 0.00 0.00 C+0 HETATM 68 C UNK 0 10.020 -1.725 -0.044 0.00 0.00 C+0 HETATM 69 C UNK 0 11.415 -1.212 -0.161 0.00 0.00 C+0 HETATM 70 C UNK 0 11.802 -0.255 -1.186 0.00 0.00 C+0 HETATM 71 C UNK 0 13.207 0.137 -1.356 0.00 0.00 C+0 HETATM 72 C UNK 0 14.087 0.742 -0.377 0.00 0.00 C+0 HETATM 73 C UNK 0 14.464 -0.046 0.823 0.00 0.00 C+0 HETATM 74 C UNK 0 15.457 0.729 1.691 0.00 0.00 C+0 HETATM 75 C UNK 0 16.750 1.048 1.061 0.00 0.00 C+0 HETATM 76 C UNK 0 17.680 -0.048 0.708 0.00 0.00 C+0 HETATM 77 C UNK 0 18.102 -0.828 1.963 0.00 0.00 C+0 HETATM 78 C UNK 0 17.258 -1.031 -0.307 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.067 -0.837 0.719 0.00 0.00 C+0 HETATM 80 N UNK 0 -1.450 -0.872 0.998 0.00 0.00 N+0 HETATM 81 C UNK 0 -2.550 -0.898 0.116 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.696 -0.725 0.667 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.550 -1.091 -1.293 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.613 -0.299 -2.044 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.548 -0.959 -3.412 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.589 -2.151 -3.247 0.00 0.00 C+0 HETATM 87 N UNK 0 -2.801 -2.426 -1.817 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.097 -3.598 -1.109 0.00 0.00 C+0 HETATM 89 O UNK 0 -2.103 -4.430 -0.930 0.00 0.00 O+0 HETATM 90 H UNK 0 -2.847 -6.086 -2.852 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.961 -6.977 -1.472 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.094 -7.795 -2.504 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.753 -7.501 -1.150 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.656 -6.723 -0.029 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.869 -5.644 -0.528 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.474 -4.153 -2.885 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.483 -5.583 -2.555 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.874 -5.847 -3.236 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.107 -4.194 0.566 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.390 -2.606 -1.596 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.721 -4.427 0.726 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.479 -2.623 2.914 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.780 -4.282 2.803 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.013 -5.398 3.462 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.793 -5.306 1.717 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.196 -4.941 2.859 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.029 -2.825 2.301 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.939 -1.220 -1.402 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.021 -2.976 -1.080 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.011 -2.701 0.224 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.559 0.839 0.852 0.00 0.00 H+0 HETATM 112 H UNK 0 -14.130 0.842 0.756 0.00 0.00 H+0 HETATM 113 H UNK 0 -14.007 1.366 -0.943 0.00 0.00 H+0 HETATM 114 H UNK 0 -14.139 4.497 -0.625 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.831 1.279 -2.123 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.840 2.054 0.653 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.425 2.847 1.054 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.817 4.709 -0.383 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.176 3.336 1.692 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.294 5.394 2.761 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.922 5.610 2.125 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.853 7.874 1.492 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.540 3.247 -0.387 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.902 4.433 2.661 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.489 3.912 3.178 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.868 1.710 1.752 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.411 0.717 3.240 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.807 3.599 4.212 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.529 2.115 5.248 0.00 0.00 H+0 HETATM 130 H UNK 0 1.512 3.455 5.032 0.00 0.00 H+0 HETATM 131 H UNK 0 1.748 1.897 4.108 0.00 0.00 H+0 HETATM 132 H UNK 0 1.718 4.690 3.170 0.00 0.00 H+0 HETATM 133 H UNK 0 2.247 3.183 2.260 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.582 4.335 2.489 0.00 0.00 H+0 HETATM 135 H UNK 0 0.393 4.186 1.022 0.00 0.00 H+0 HETATM 136 H UNK 0 0.221 0.370 -0.933 0.00 0.00 H+0 HETATM 137 H UNK 0 1.885 0.163 1.502 0.00 0.00 H+0 HETATM 138 H UNK 0 4.321 2.267 -0.771 0.00 0.00 H+0 HETATM 139 H UNK 0 2.509 0.490 -2.493 0.00 0.00 H+0 HETATM 140 H UNK 0 3.545 1.790 -3.074 0.00 0.00 H+0 HETATM 141 H UNK 0 0.304 3.603 -2.245 0.00 0.00 H+0 HETATM 142 H UNK 0 5.100 -0.573 -1.412 0.00 0.00 H+0 HETATM 143 H UNK 0 8.443 0.955 -2.355 0.00 0.00 H+0 HETATM 144 H UNK 0 6.838 -1.541 -1.697 0.00 0.00 H+0 HETATM 145 H UNK 0 8.509 -2.464 -3.101 0.00 0.00 H+0 HETATM 146 H UNK 0 9.600 -1.092 -2.946 0.00 0.00 H+0 HETATM 147 H UNK 0 8.534 -3.028 -0.792 0.00 0.00 H+0 HETATM 148 H UNK 0 10.117 -3.253 -1.522 0.00 0.00 H+0 HETATM 149 H UNK 0 9.982 -2.346 0.880 0.00 0.00 H+0 HETATM 150 H UNK 0 9.379 -0.819 0.209 0.00 0.00 H+0 HETATM 151 H UNK 0 12.087 -2.120 -0.181 0.00 0.00 H+0 HETATM 152 H UNK 0 11.622 -0.792 0.897 0.00 0.00 H+0 HETATM 153 H UNK 0 11.123 0.663 -1.199 0.00 0.00 H+0 HETATM 154 H UNK 0 11.512 -0.728 -2.203 0.00 0.00 H+0 HETATM 155 H UNK 0 13.749 -0.809 -1.732 0.00 0.00 H+0 HETATM 156 H UNK 0 13.290 0.777 -2.321 0.00 0.00 H+0 HETATM 157 H UNK 0 13.636 1.715 0.038 0.00 0.00 H+0 HETATM 158 H UNK 0 15.051 1.036 -0.895 0.00 0.00 H+0 HETATM 159 H UNK 0 13.577 -0.160 1.516 0.00 0.00 H+0 HETATM 160 H UNK 0 14.827 -1.034 0.548 0.00 0.00 H+0 HETATM 161 H UNK 0 15.659 0.071 2.573 0.00 0.00 H+0 HETATM 162 H UNK 0 14.960 1.639 2.087 0.00 0.00 H+0 HETATM 163 H UNK 0 17.310 1.715 1.807 0.00 0.00 H+0 HETATM 164 H UNK 0 16.631 1.765 0.184 0.00 0.00 H+0 HETATM 165 H UNK 0 18.625 0.457 0.321 0.00 0.00 H+0 HETATM 166 H UNK 0 18.564 -0.092 2.643 0.00 0.00 H+0 HETATM 167 H UNK 0 17.255 -1.366 2.396 0.00 0.00 H+0 HETATM 168 H UNK 0 18.864 -1.543 1.598 0.00 0.00 H+0 HETATM 169 H UNK 0 16.947 -2.000 0.187 0.00 0.00 H+0 HETATM 170 H UNK 0 16.555 -0.699 -1.075 0.00 0.00 H+0 HETATM 171 H UNK 0 18.195 -1.356 -0.863 0.00 0.00 H+0 HETATM 172 H UNK 0 0.497 -1.009 1.666 0.00 0.00 H+0 HETATM 173 H UNK 0 0.292 -1.643 0.052 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.720 -0.894 2.047 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.591 -0.754 -1.805 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.254 0.765 -2.110 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.587 -0.366 -1.560 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.040 -0.264 -4.106 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.535 -1.269 -3.768 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.527 -1.786 -3.371 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.734 -2.941 -3.943 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 1 3 93 94 CONECT 3 2 4 5 95 CONECT 4 3 96 97 98 CONECT 5 3 6 88 99 CONECT 6 5 7 100 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 101 CONECT 10 9 11 12 102 CONECT 11 10 103 104 105 CONECT 12 10 106 CONECT 13 9 14 107 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 108 109 CONECT 17 16 18 110 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 111 CONECT 21 20 22 112 113 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 114 CONECT 25 20 26 115 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 116 117 CONECT 29 28 30 118 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 119 CONECT 33 32 34 120 121 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 122 CONECT 37 32 38 123 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 124 125 CONECT 41 40 42 126 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 127 CONECT 45 44 46 128 129 CONECT 46 45 47 130 131 CONECT 47 46 48 132 133 CONECT 48 47 49 134 135 CONECT 49 48 50 44 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 79 136 CONECT 53 52 54 137 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 138 CONECT 57 56 58 139 140 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 141 CONECT 61 56 62 142 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 143 CONECT 65 64 66 144 CONECT 66 65 67 145 146 CONECT 67 66 68 147 148 CONECT 68 67 69 149 150 CONECT 69 68 70 151 152 CONECT 70 69 71 153 154 CONECT 71 70 72 155 156 CONECT 72 71 73 157 158 CONECT 73 72 74 159 160 CONECT 74 73 75 161 162 CONECT 75 74 76 163 164 CONECT 76 75 77 78 165 CONECT 77 76 166 167 168 CONECT 78 76 169 170 171 CONECT 79 52 80 172 173 CONECT 80 79 81 174 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 87 175 CONECT 84 83 85 176 177 CONECT 85 84 86 178 179 CONECT 86 85 87 180 181 CONECT 87 86 88 83 CONECT 88 87 89 5 CONECT 89 88 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 2 CONECT 95 3 CONECT 96 4 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 6 CONECT 101 9 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 13 CONECT 108 16 CONECT 109 16 CONECT 110 17 CONECT 111 20 CONECT 112 21 CONECT 113 21 CONECT 114 24 CONECT 115 25 CONECT 116 28 CONECT 117 28 CONECT 118 29 CONECT 119 32 CONECT 120 33 CONECT 121 33 CONECT 122 36 CONECT 123 37 CONECT 124 40 CONECT 125 40 CONECT 126 41 CONECT 127 44 CONECT 128 45 CONECT 129 45 CONECT 130 46 CONECT 131 46 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 52 CONECT 137 53 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 60 CONECT 142 61 CONECT 143 64 CONECT 144 65 CONECT 145 66 CONECT 146 66 CONECT 147 67 CONECT 148 67 CONECT 149 68 CONECT 150 68 CONECT 151 69 CONECT 152 69 CONECT 153 70 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 72 CONECT 158 72 CONECT 159 73 CONECT 160 73 CONECT 161 74 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 77 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 78 CONECT 172 79 CONECT 173 79 CONECT 174 80 CONECT 175 83 CONECT 176 84 CONECT 177 84 CONECT 178 85 CONECT 179 85 CONECT 180 86 CONECT 181 86 MASTER 0 0 0 0 0 0 0 0 181 0 366 0 END SMILES for NP0004707 (Glycinocin B)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H] INCHI for NP0004707 (Glycinocin B)InChI=1S/C58H92N12O19/c1-6-34(4)49-58(89)70-25-19-22-41(70)54(85)59-29-39(66-53(84)38(28-48(80)81)63-42(72)23-16-14-12-10-8-7-9-11-13-15-20-33(2)3)57(88)69-24-18-17-21-40(69)55(86)62-31-44(74)65-36(26-46(76)77)51(82)60-30-43(73)64-37(27-47(78)79)52(83)61-32-45(75)67-50(35(5)71)56(87)68-49/h16,23,33-41,49-50,71H,6-15,17-22,24-32H2,1-5H3,(H,59,85)(H,60,82)(H,61,83)(H,62,86)(H,63,72)(H,64,73)(H,65,74)(H,66,84)(H,67,75)(H,68,87)(H,76,77)(H,78,79)(H,80,81)/b23-16+/t34-,35-,36-,37-,38-,39-,40-,41-,49-,50+/m0/s1 3D Structure for NP0004707 (Glycinocin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H92N12O19 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1261.4390 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1260.66017 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-{[(3S,7S,13S,16R,22S,28S,34S)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1S)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-14-methylpentadec-2-enamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-{[(3S,7S,13S,16R,22S,28S,34S)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1S)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-14-methylpentadec-2-enamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@@H]1NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)C2CCCCN2C(=O)[C@H](CNC(=O)[C@@H]2CCCN2C1=O)NC(=O)[C@H](CC(O)=O)NC(=O)\C=C\CCCCCCCCCCC(C)C)C(C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92N12O19/c1-6-34(4)49-58(89)70-25-19-22-41(70)54(85)59-29-39(66-53(84)38(28-48(80)81)63-42(72)23-16-14-12-10-8-7-9-11-13-15-20-33(2)3)57(88)69-24-18-17-21-40(69)55(86)62-31-44(74)65-36(26-46(76)77)51(82)60-30-43(73)64-37(27-47(78)79)52(83)61-32-45(75)67-50(35(5)71)56(87)68-49/h16,23,33-41,49-50,71H,6-15,17-22,24-32H2,1-5H3,(H,59,85)(H,60,82)(H,61,83)(H,62,86)(H,63,72)(H,64,73)(H,65,74)(H,66,84)(H,67,75)(H,68,87)(H,76,77)(H,78,79)(H,80,81)/b23-16+/t34?,35?,36-,37-,38-,39-,40?,41-,49-,50+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NYKOFOHQRGHCFZ-ONHLGXEGSA-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 | NPA004150 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445498 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584235 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
