Showing NP-Card for Atroviridin B (NP0061016)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 05:57:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 05:57:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0061016 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Atroviridin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S)-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2S)-1-(2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene]amino}-2-methylpropylidene)amino]-3-methylbutylidene]amino}-2-methylpropylidene)amino]ethylidene}amino)-4-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-2-methylpropylidene)amino]-2-methylbutylidene]amino}-N-[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]pentanediimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Atroviridin B is found in Trichoderma atroviride and Trichoderma atroviride F80317. Based on a literature review very few articles have been published on (2S)-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2S)-1-(2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene]amino}-2-methylpropylidene)amino]-3-methylbutylidene]amino}-2-methylpropylidene)amino]ethylidene}amino)-4-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-2-methylpropylidene)amino]-2-methylbutylidene]amino}-N-[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0061016 (Atroviridin B)Mrv1652304282207572D 140142 0 0 1 0 999 V2000 22.6069 -32.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8498 -32.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9276 -31.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3089 -30.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5269 -30.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4722 -29.8339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8535 -29.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2347 -28.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4528 -29.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3980 -27.9337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7793 -27.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9425 -26.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7245 -26.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3238 -26.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4871 -25.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6503 -24.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4323 -24.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0316 -23.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1949 -23.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5761 -22.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7942 -22.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7394 -21.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1207 -21.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2839 -20.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0659 -20.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6652 -19.8073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8285 -18.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9917 -18.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7737 -17.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3730 -17.6442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5363 -16.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9176 -16.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1356 -16.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0808 -15.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4621 -14.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8434 -14.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0614 -14.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0066 -13.5810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3879 -13.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5512 -12.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3331 -11.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9325 -11.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0957 -10.8721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4770 -10.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6950 -10.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6402 -9.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0215 -8.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4028 -8.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6208 -8.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5661 -7.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0078 -7.0102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4129 -6.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2216 -6.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3163 -7.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1882 -7.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8604 -7.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 -6.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -6.5370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3852 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7130 -5.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -5.9692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 -5.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7364 -4.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 -4.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9100 -3.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -4.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 -4.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7792 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -2.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -3.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -2.8463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6483 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -3.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -2.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8453 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8618 -0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -3.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -4.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -4.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 -0.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -1.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 -4.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -3.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8387 -2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 -5.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 -7.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0409 -7.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 -7.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4758 -9.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5673 -8.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8777 -10.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0409 -9.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4222 -9.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8229 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9164 -15.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0078 -14.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3182 -16.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4815 -15.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9370 -17.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0198 -18.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6372 -19.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3387 -21.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7200 -20.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9380 -21.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7748 -21.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -20.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9768 -22.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6784 -25.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2958 -25.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9973 -27.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3077 -29.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3992 -28.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7328 -31.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1526 -31.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1396 -32.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4209 -32.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1480 -33.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3231 -33.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1565 -34.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4463 -34.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4547 -35.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7276 -34.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9730 -33.2459 0.0000 C 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 6 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 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 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 1 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 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 6 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 58 57 1 6 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 67 66 1 1 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 71 70 1 6 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 75 74 1 1 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 79 78 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 83 88 1 0 0 0 0 75 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 71 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 67 99 1 6 0 0 0 67100 1 0 0 0 0 100101 1 0 0 0 0 62102 1 0 0 0 0 58103 1 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 43108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 35112 1 0 0 0 0 35113 1 0 0 0 0 31114 1 0 0 0 0 114115 1 0 0 0 0 114116 1 0 0 0 0 27117 1 0 0 0 0 27118 1 0 0 0 0 23119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 19124 1 6 0 0 0 15125 1 0 0 0 0 15126 1 0 0 0 0 11127 1 1 0 0 0 7128 1 0 0 0 0 7129 1 0 0 0 0 3130 1 0 0 0 0 130131 1 0 0 0 0 1131 1 0 0 0 0 2132 1 0 0 0 0 132133 2 0 0 0 0 132134 1 0 0 0 0 134135 1 0 0 0 0 134136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 134140 1 0 0 0 0 M END 3D MOL for NP0061016 (Atroviridin B)RDKit 3D 293295 0 0 0 0 0 0 0 0999 V2000 -8.6725 -0.9365 -2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8647 0.1167 -3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3809 -0.2284 -3.5805 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6379 0.8590 -4.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 -0.3297 -2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -0.6790 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 -0.8860 -2.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -0.8098 -0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6516 0.5376 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3814 -1.1128 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -1.8394 -0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -1.7941 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -0.8004 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -2.9196 -0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2885 -2.6814 -1.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -3.0037 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -3.5681 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -2.6680 -1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5235 -3.2947 -3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -4.5595 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 -4.7159 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -3.3006 -1.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -2.7396 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 -1.4936 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4138 -3.3692 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2386 -4.3690 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 -4.1026 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4088 -2.3819 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7366 -1.2859 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1402 -1.1486 -1.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7229 -0.2658 -0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7525 0.1250 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8381 1.1813 1.2863 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1856 0.6304 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8270 1.5867 2.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5848 0.8830 -1.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4086 1.6654 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 1.3167 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 2.8166 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 3.2786 -1.6388 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 2.4303 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 1.2181 -2.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 2.7425 -1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3648 2.7455 -2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 4.0504 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 1.6483 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 1.5628 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 2.4840 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 0.5614 1.9897 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4316 1.0104 3.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 1.3774 3.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 1.3503 2.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 1.8395 5.0626 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0783 0.8162 5.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 1.9831 5.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 3.0910 4.9259 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 4.1606 4.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 3.9699 3.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 5.4798 4.1092 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0399 6.0822 5.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 6.2090 6.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 6.8271 7.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 7.0362 8.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 7.1726 7.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 6.3628 3.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 7.7276 3.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 8.4549 4.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 8.3278 2.7534 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5285 9.8518 2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 7.8232 3.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 7.3345 2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 7.3863 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 6.7530 3.7078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0540 5.2526 3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 6.4805 5.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 7.1706 3.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 6.7421 4.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 6.0118 5.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 7.0671 3.8301 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0614 8.4920 3.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 6.2780 4.8701 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 4.9045 4.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 4.4119 3.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8258 3.8522 5.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2154 4.5168 7.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0058 3.1568 5.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 3.0016 6.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 1.8096 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7839 1.3797 7.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 1.0755 7.0916 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1863 1.4942 6.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 0.3872 6.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -0.7094 7.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -0.3410 6.9001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 -1.1859 6.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 -0.6594 5.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 -2.6364 6.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3638 -3.3159 7.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -3.0546 5.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 -3.1576 5.2742 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 -4.5133 5.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 -4.9709 4.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 -5.3601 5.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -0.1320 1.8533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5784 0.7927 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -1.2113 2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -4.1418 -1.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7927 -5.3857 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -3.8473 -2.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -1.5003 -4.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6287 -2.4498 -3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4206 -1.7436 -5.6742 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 -3.0721 -6.1275 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2961 -3.9802 -6.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3830 -3.4883 -6.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5875 -4.3495 -7.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5994 -3.9499 -7.9729 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8121 -5.3375 -6.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 -3.1228 -7.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 -2.4599 -8.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -3.9357 -7.7257 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -4.1060 -9.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1337 -2.7547 -9.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -2.2304 -8.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -0.9266 -9.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -0.2890 -8.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 -0.4466 -10.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -5.0831 -9.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -5.0702 -8.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -6.0592 -10.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -6.9964 -10.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2022 -7.6487 -11.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -6.6327 -12.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -7.9567 -8.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 -8.7434 -8.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -10.0104 -9.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -10.7765 -9.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -10.2509 -8.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 -9.0003 -8.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 -8.2694 -8.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1603 -1.9175 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6888 -0.6565 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6859 -0.9321 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0584 1.1102 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2301 0.1737 -4.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 1.4532 -5.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 1.5975 -3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 0.4904 -4.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -0.1380 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 0.9659 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 0.5021 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 1.2338 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 -1.8520 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 -0.1971 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 -1.5333 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -2.6758 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -3.1647 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.1891 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -1.5782 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -3.5588 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.6516 -3.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 -5.4415 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -4.4635 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 -5.2553 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -5.1509 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1651 -4.4877 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 -4.1149 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -5.3697 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1321 -3.7863 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 -3.8164 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 -5.2008 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8531 -2.5102 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 -0.7144 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0977 -0.7500 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8235 0.5694 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6176 2.0790 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4332 0.6997 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2027 -0.4256 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9572 1.1580 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9893 2.7000 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9032 1.3476 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6909 1.0873 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3234 1.0926 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 3.6229 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 2.5407 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 4.2637 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 2.1216 -3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 3.7897 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 2.4329 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 4.7766 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 3.9080 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 4.5724 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 0.9847 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -0.2300 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 1.0500 3.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 0.4463 4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 0.0118 6.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8009 1.3277 6.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 1.0838 6.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 2.4899 5.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 2.7178 6.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 3.1473 5.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 5.5031 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 5.2787 5.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 6.9565 5.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 6.7439 5.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 5.1924 6.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 6.5771 8.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 7.6888 9.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 5.8308 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 8.1465 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 10.1131 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 10.3131 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 10.2129 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 7.8462 4.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 4.9663 3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 4.6778 3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 5.4751 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 7.1466 5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 6.3828 5.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 5.4245 5.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 7.7905 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 6.5620 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 8.9218 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 8.8004 4.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 9.0322 4.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 6.7735 5.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5955 5.4273 7.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 4.6632 7.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 3.8191 7.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 3.8818 4.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7553 2.8256 5.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7435 2.3099 4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 3.3513 5.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 1.1898 8.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 2.4293 6.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 1.5008 5.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 0.7030 7.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -0.0038 6.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -0.5822 8.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -1.6614 7.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -2.4984 8.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -4.1104 7.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -3.6048 7.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -2.2230 5.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -3.7442 4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -3.6983 6.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 -2.4447 4.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 -4.4256 3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 -6.0528 3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5352 -4.8634 4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -0.6606 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 0.1451 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 1.5719 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 1.2655 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -1.4451 3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -2.1241 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -0.8559 3.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -4.3695 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -6.1595 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 -5.7696 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -5.0997 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 -4.0449 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -4.4668 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -2.7866 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8329 -1.0538 -6.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -3.4990 -5.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6655 -3.9210 -5.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 -5.0142 -6.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6735 -2.4631 -6.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0754 -3.4132 -8.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2591 -3.6339 -8.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5868 -4.0095 -7.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 -4.4585 -6.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -4.3011 -9.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -3.0091 -10.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -2.0618 -9.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -2.9034 -8.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -1.9689 -7.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 -0.9213 -8.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 0.7353 -8.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -6.0914 -10.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 -6.4119 -9.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -8.2813 -11.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -8.1952 -11.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -6.1306 -12.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -8.6439 -8.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -7.3648 -7.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -10.4621 -9.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -11.7591 -9.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 -10.8313 -8.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 -8.6066 -7.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -7.2915 -7.6959 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 1 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 6 11 12 1 0 12 13 2 0 12 14 1 0 14 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 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 25 28 1 1 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 31 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 1 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 53 55 1 0 53 56 1 6 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 2 0 59 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 73 75 1 0 73 76 1 1 76 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 84 85 1 0 84 86 1 0 84 87 1 1 87 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 2 0 95 97 1 0 97 98 1 0 97 99 1 0 97100 1 6 100101 1 0 101102 1 0 101103 2 0 49104 1 0 104105 1 0 104106 1 0 14107 1 0 107108 1 0 107109 1 0 3110 1 0 110111 2 0 110112 1 0 112113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 116118 2 0 113119 1 0 119120 2 0 119121 1 0 121122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 125127 2 0 122128 1 0 128129 2 0 128130 1 0 130131 1 0 131132 1 0 132133 1 0 131134 1 0 134135 1 0 135136 2 0 136137 1 0 137138 2 0 138139 1 0 139140 2 0 22 18 1 0 94 90 1 0 140135 1 0 1141 1 0 1142 1 0 1143 1 0 2144 1 0 2145 1 0 4146 1 0 4147 1 0 4148 1 0 5149 1 0 9150 1 0 9151 1 0 9152 1 0 10153 1 0 10154 1 0 10155 1 0 11156 1 0 14157 1 1 15158 1 0 18159 1 6 19160 1 0 19161 1 0 20162 1 0 20163 1 0 21164 1 0 21165 1 0 26166 1 0 26167 1 0 26168 1 0 27169 1 0 27170 1 0 27171 1 0 28172 1 0 31173 1 6 32174 1 0 32175 1 0 33176 1 6 34177 1 0 34178 1 0 34179 1 0 35180 1 0 35181 1 0 35182 1 0 36183 1 0 39184 1 0 39185 1 0 40186 1 0 44187 1 0 44188 1 0 44189 1 0 45190 1 0 45191 1 0 45192 1 0 46193 1 0 49194 1 6 50195 1 0 54196 1 0 54197 1 0 54198 1 0 55199 1 0 55200 1 0 55201 1 0 56202 1 0 59203 1 6 60204 1 0 60205 1 0 61206 1 0 61207 1 0 63208 1 0 63209 1 0 65210 1 0 68211 1 6 69212 1 0 69213 1 0 69214 1 0 70215 1 0 74216 1 0 74217 1 0 74218 1 0 75219 1 0 75220 1 0 75221 1 0 76222 1 0 79223 1 6 80224 1 0 80225 1 0 80226 1 0 81227 1 0 85228 1 0 85229 1 0 85230 1 0 86231 1 0 86232 1 0 86233 1 0 87234 1 0 90235 1 1 91236 1 0 91237 1 0 92238 1 0 92239 1 0 93240 1 0 93241 1 0 98242 1 0 98243 1 0 98244 1 0 99245 1 0 99246 1 0 99247 1 0 100248 1 0 102249 1 0 102250 1 0 102251 1 0 104252 1 6 105253 1 0 105254 1 0 105255 1 0 106256 1 0 106257 1 0 106258 1 0 107259 1 1 108260 1 0 108261 1 0 108262 1 0 109263 1 0 109264 1 0 109265 1 0 112266 1 0 113267 1 1 114268 1 0 114269 1 0 115270 1 0 115271 1 0 117272 1 0 117273 1 0 121274 1 0 122275 1 6 123276 1 0 123277 1 0 124278 1 0 124279 1 0 126280 1 0 126281 1 0 130282 1 0 131283 1 1 132284 1 0 132285 1 0 133286 1 0 134287 1 0 134288 1 0 136289 1 0 137290 1 0 138291 1 0 139292 1 0 140293 1 0 M END 3D SDF for NP0061016 (Atroviridin B)Mrv1652304282207572D 140142 0 0 1 0 999 V2000 22.6069 -32.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8498 -32.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9276 -31.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3089 -30.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5269 -30.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4722 -29.8339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8535 -29.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2347 -28.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4528 -29.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3980 -27.9337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7793 -27.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9425 -26.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7245 -26.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3238 -26.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4871 -25.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6503 -24.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4323 -24.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0316 -23.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1949 -23.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5761 -22.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7942 -22.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7394 -21.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1207 -21.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2839 -20.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0659 -20.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6652 -19.8073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8285 -18.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9917 -18.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7737 -17.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3730 -17.6442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5363 -16.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9176 -16.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1356 -16.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0808 -15.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4621 -14.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8434 -14.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0614 -14.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0066 -13.5810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3879 -13.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5512 -12.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3331 -11.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9325 -11.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0957 -10.8721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4770 -10.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6950 -10.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6402 -9.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0215 -8.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4028 -8.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6208 -8.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5661 -7.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0078 -7.0102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4129 -6.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2216 -6.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3163 -7.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1882 -7.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8604 -7.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 -6.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -6.5370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3852 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7130 -5.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -5.9692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 -5.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7364 -4.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 -4.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9100 -3.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -4.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 -4.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7792 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -2.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -3.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -2.8463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6483 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -3.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -2.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8453 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8618 -0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -3.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -4.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -4.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 -0.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -1.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 -4.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -3.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8387 -2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 -5.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 -7.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0409 -7.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 -7.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4758 -9.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5673 -8.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8777 -10.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0409 -9.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4222 -9.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8229 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9164 -15.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0078 -14.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3182 -16.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4815 -15.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9370 -17.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0198 -18.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6372 -19.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3387 -21.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7200 -20.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9380 -21.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7748 -21.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -20.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9768 -22.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6784 -25.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2958 -25.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9973 -27.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3077 -29.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3992 -28.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7328 -31.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1526 -31.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1396 -32.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4209 -32.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1480 -33.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3231 -33.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1565 -34.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4463 -34.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4547 -35.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7276 -34.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9730 -33.2459 0.0000 C 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 6 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 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 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 1 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 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 6 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 58 57 1 6 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 67 66 1 1 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 71 70 1 6 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 75 74 1 1 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 79 78 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 83 88 1 0 0 0 0 75 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 71 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 67 99 1 6 0 0 0 67100 1 0 0 0 0 100101 1 0 0 0 0 62102 1 0 0 0 0 58103 1 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 43108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 35112 1 0 0 0 0 35113 1 0 0 0 0 31114 1 0 0 0 0 114115 1 0 0 0 0 114116 1 0 0 0 0 27117 1 0 0 0 0 27118 1 0 0 0 0 23119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 19124 1 6 0 0 0 15125 1 0 0 0 0 15126 1 0 0 0 0 11127 1 1 0 0 0 7128 1 0 0 0 0 7129 1 0 0 0 0 3130 1 0 0 0 0 130131 1 0 0 0 0 1131 1 0 0 0 0 2132 1 0 0 0 0 132133 2 0 0 0 0 132134 1 0 0 0 0 134135 1 0 0 0 0 134136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 134140 1 0 0 0 0 M END > <DATABASE_ID> NP0061016 > <DATABASE_NAME> NP-MRD > <SMILES> CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,66+,67-,93+/m0/s1 > <INCHI_KEY> IPZQBZAEWOVJOO-PLEYFSSGSA-N > <FORMULA> C93H153N23O24 > <MOLECULAR_WEIGHT> 1977.384 > <EXACT_MASS> 1976.145882899 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 293 > <JCHEM_AVERAGE_POLARIZABILITY> 207.80742675925177 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide > <ALOGPS_LOGP> 2.00 > <JCHEM_LOGP> -6.107636792333332 > <ALOGPS_LOGS> -5.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.737931708205576 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.368636048316754 > <JCHEM_POLAR_SURFACE_AREA> 713.92 > <JCHEM_REFRACTIVITY> 505.9605999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 54 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.45e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0061016 (Atroviridin B)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 42.200 -60.363 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 40.786 -59.751 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 40.932 -58.218 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 39.777 -57.199 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 38.317 -57.690 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 40.081 -55.690 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 38.926 -54.671 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 37.772 -53.653 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 36.312 -54.143 0.000 0.00 0.00 O+0 HETATM 10 N UNK 0 38.076 -52.143 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 36.921 -51.124 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 37.226 -49.615 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 38.686 -49.124 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 36.071 -48.596 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 36.376 -47.087 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 36.681 -45.577 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 38.140 -45.086 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 35.526 -44.558 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 35.830 -43.049 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 34.675 -42.030 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 33.216 -42.521 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 34.980 -40.521 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 33.825 -39.502 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.130 -37.992 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 35.590 -37.501 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 32.975 -36.974 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 33.280 -35.464 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 33.585 -33.955 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 35.044 -33.464 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 32.430 -32.936 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 32.734 -31.426 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.579 -30.408 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 30.120 -30.898 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 31.884 -28.898 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 30.729 -27.879 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.574 -26.861 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 28.115 -27.352 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 29.879 -25.351 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 28.724 -24.332 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.029 -22.823 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 30.489 -22.332 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 27.874 -21.804 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 28.179 -20.295 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 27.024 -19.276 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 25.564 -19.767 0.000 0.00 0.00 O+0 HETATM 46 N UNK 0 27.328 -17.766 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 26.174 -16.748 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.019 -15.729 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 23.559 -16.220 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 25.323 -14.219 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 24.281 -13.086 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 25.038 -11.744 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 26.547 -12.049 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 26.724 -13.579 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 22.751 -13.262 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 22.139 -14.676 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 21.833 -12.026 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 20.304 -12.202 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.386 -10.966 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 19.998 -9.553 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 17.856 -11.143 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 16.938 -9.906 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 18.175 -8.988 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.020 -8.669 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 16.632 -7.256 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 14.490 -8.846 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 13.572 -7.610 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 12.654 -6.373 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 13.266 -4.960 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 11.125 -6.550 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 10.207 -5.313 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 8.677 -5.490 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 8.065 -6.903 0.000 0.00 0.00 O+0 HETATM 74 N UNK 0 7.759 -4.253 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 6.229 -4.430 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.311 -3.193 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 5.923 -1.780 0.000 0.00 0.00 O+0 HETATM 78 N UNK 0 3.781 -3.370 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 2.864 -2.133 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 3.475 -0.720 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 2.558 0.516 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.416 -1.073 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.114 -1.250 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.032 -0.014 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.420 1.400 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.110 1.576 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 1.028 0.340 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.617 -5.843 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 4.087 -6.020 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 3.475 -7.433 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 4.393 -8.669 0.000 0.00 0.00 O+0 HETATM 93 N UNK 0 1.946 -7.610 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 10.819 -3.900 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 12.348 -3.723 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 12.960 -2.310 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 12.043 -1.073 0.000 0.00 0.00 O+0 HETATM 98 N UNK 0 14.490 -2.133 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 12.336 -8.527 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 14.809 -6.692 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 14.632 -5.162 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 15.701 -10.824 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 19.692 -13.616 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 20.610 -14.852 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 18.162 -13.792 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 25.155 -17.903 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 27.192 -15.593 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 29.638 -19.804 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 29.943 -18.294 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 28.788 -17.276 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 31.403 -17.803 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 29.711 -29.034 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 31.748 -26.724 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 34.194 -30.935 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 34.499 -29.426 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 35.349 -31.954 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 31.770 -35.159 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 34.789 -35.769 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 32.366 -39.993 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 31.211 -38.974 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 29.751 -39.465 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 29.446 -40.974 0.000 0.00 0.00 O+0 HETATM 123 N UNK 0 28.596 -38.446 0.000 0.00 0.00 N+0 HETATM 124 C UNK 0 37.290 -42.558 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 34.866 -46.782 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 37.885 -47.391 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 35.462 -51.615 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 37.908 -55.826 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 39.945 -53.516 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 42.435 -57.883 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 43.218 -59.208 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 39.461 -60.535 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 38.119 -59.779 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 39.476 -62.075 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 37.936 -62.091 0.000 0.00 0.00 C+0 HETATM 136 N UNK 0 39.492 -63.615 0.000 0.00 0.00 N+0 HETATM 137 C UNK 0 38.166 -64.398 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 38.182 -65.938 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 36.825 -63.642 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 41.016 -62.059 0.000 0.00 0.00 C+0 CONECT 1 2 131 CONECT 2 1 3 132 CONECT 3 2 4 130 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 128 129 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 127 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 125 126 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 124 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 119 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 117 118 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 114 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 112 113 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 108 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 106 107 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 CONECT 51 50 52 55 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 50 CONECT 55 51 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 103 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 64 102 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 99 100 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 94 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 89 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 83 CONECT 83 82 84 88 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 83 CONECT 89 75 90 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 CONECT 94 71 95 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 67 CONECT 100 67 101 CONECT 101 100 CONECT 102 62 CONECT 103 58 104 105 CONECT 104 103 CONECT 105 103 CONECT 106 47 CONECT 107 47 CONECT 108 43 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 35 CONECT 113 35 CONECT 114 31 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 27 CONECT 118 27 CONECT 119 23 120 CONECT 120 119 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 19 CONECT 125 15 CONECT 126 15 CONECT 127 11 CONECT 128 7 CONECT 129 7 CONECT 130 3 131 CONECT 131 130 1 CONECT 132 2 133 134 CONECT 133 132 CONECT 134 132 135 136 140 CONECT 135 134 CONECT 136 134 137 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 134 MASTER 0 0 0 0 0 0 0 0 140 0 284 0 END SMILES for NP0061016 (Atroviridin B)CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1 INCHI for NP0061016 (Atroviridin B)InChI=1S/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,66+,67-,93+/m0/s1 3D Structure for NP0061016 (Atroviridin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C93H153N23O24 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1977.3840 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1976.14588 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,66+,67-,93+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IPZQBZAEWOVJOO-PLEYFSSGSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163064629 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |