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Showing structure for CHEM019311: Epothilone B
448013 -OEChem-03112019443D 76 78 0 1 0 0 0 0 0999 V2000 7.4162 0.7296 -1.0131 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -4.8725 -0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -0.9158 0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 0.2996 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 2.8484 2.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 2.5877 1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 0.3190 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 1.4232 0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -4.0529 0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6350 -3.9589 0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7215 -3.1283 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -2.9694 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -4.8832 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.3763 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -1.3306 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -1.7364 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3864 -0.4262 0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9944 0.7941 -0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9625 1.8369 -1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6676 2.9049 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 -0.9608 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -1.2435 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 2.4313 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 2.2641 0.9341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 0.7462 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 2.9948 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 0.0503 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 4.4414 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 2.5669 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -0.4760 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 -0.6681 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0694 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -0.4993 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 1.8841 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 3.3064 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -4.3803 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -3.7094 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -2.4103 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -2.6818 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -3.4863 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -5.3302 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -5.7067 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -4.2794 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -1.8915 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 -3.0869 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -0.7173 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 -1.8455 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -2.0489 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -0.0510 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 1.2997 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.3392 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -2.0097 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -0.5987 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 -1.7410 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 2.5070 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.3299 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 0.4699 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3637 3.5071 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 3.7419 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 2.6387 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 4.8431 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 4.9115 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 4.7667 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 1.4895 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 3.0294 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 2.9359 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 0.0086 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 0.2641 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -1.3089 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 0.0140 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -1.0288 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 2.6791 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -1.5338 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 3.4397 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 3.6924 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.9168 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 70 1 0 0 0 0 5 24 1 0 0 0 0 5 72 1 0 0 0 0 6 23 2 0 0 0 0 7 27 2 0 0 0 0 8 32 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 2 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 32 33 2 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 448013 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 107 15 132 108 61 31 123 97 11 64 98 125 105 51 23 115 10 39 18 112 128 47 130 87 67 95 93 82 75 41 24 122 135 17 138 25 78 62 133 109 99 77 50 129 16 104 96 63 12 124 22 102 120 116 106 74 119 34 94 139 92 49 58 83 100 37 46 113 121 134 60 131 69 79 59 35 38 20 7 118 76 68 73 33 89 9 57 48 91 114 4 101 72 103 80 40 54 111 126 88 137 117 36 84 70 32 8 86 90 26 66 110 14 56 81 43 71 21 30 136 5 127 55 85 3 28 45 53 6 65 13 52 44 19 27 1 29 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.08 10 -0.05 11 0.09 12 0.09 13 0.09 16 0.42 18 0.28 19 0.06 2 -0.3 20 0.06 21 -0.28 23 0.45 24 0.28 25 0.06 27 0.66 3 -0.43 30 0.14 31 -0.1 32 0.18 33 -0.11 34 0.2 35 0.18 36 0.1 4 -0.68 5 -0.68 6 -0.57 7 -0.57 70 0.4 71 0.15 72 0.4 73 0.15 8 -0.57 9 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 30 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 20 28 29 hydrophobe 5 1 8 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0006D60D00000002 > <PUBCHEM_MMFF94_ENERGY> 80.5514 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.826 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18130209480962429856 10675989 125 17977097960125944813 12717326 150 14473905519159956740 12788726 201 18343016675316675298 13165054 49 17901374921155297722 13347071 3 18122631823682718308 13726171 33 18335703780789484409 13911987 19 18411975849998249565 13947920 24 18410575088984524281 14068700 686 18264769870117404293 14114211 80 18130794408960187439 14190465 44 18341882031753028624 14251757 5 18339077206584639466 14394314 77 18339930321020107753 14765038 42 18059593355748912243 14790565 3 18338798910157813338 14930077 153 18044104677356821964 14932702 115 18126575741357430344 15297060 5 18341335500489194121 15328829 1 17823392982578949498 15575132 122 18335139791131444068 16992787 43 18339357458608903461 19958102 18 18340775853861268302 20511986 3 17748816406821699252 20609170 92 18129963238847576422 20764821 26 18053909971370659427 21792964 463 17460605964246302796 23559900 14 17907004089338835179 3493558 16 18118690065648594652 4066623 53 17764018464909100047 42626532 9 16595359693445303827 469060 322 18265073400299423003 50150288 127 16628571172358660009 5171179 24 17556007336043503994 5265222 85 18409160022432339285 5283173 99 18339643472928098218 550186 7 18271535298813498798 6036956 94 18266175024909437165 > <PUBCHEM_SHAPE_MULTIPOLES> 683.94 14.74 6.4 1.46 23.06 4.12 -0.2 -10.14 4.37 -4.12 0.03 -0.8 -0.69 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1387.437 > <PUBCHEM_SHAPE_VOLUME> 402.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019311: Epothilone B
