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Showing structure for BMDB0004688 (Hepoxilin A3)
5460414 -OEChem-09032120523D 56 56 0 1 0 0 0 0 0999 V2000 -3.1652 -2.3776 0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -3.0774 2.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -0.0009 -3.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 0.7442 -2.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -2.5831 -0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9227 -3.0824 0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8747 -1.3444 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.4605 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 -0.5244 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -2.7566 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -2.0913 1.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5792 0.4918 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 0.9453 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 2.0834 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -1.5013 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 2.5327 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 3.6871 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.4530 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 0.8482 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 1.4197 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 4.1653 3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 2.4778 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 1.9914 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 0.8657 -2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 -3.2980 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -4.1483 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -1.6280 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -0.7034 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 -1.6720 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -0.7837 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -3.5488 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -1.3242 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 1.0353 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 0.1222 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 1.2848 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 1.7680 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 2.9394 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -2.2850 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -1.1000 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 1.6871 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 2.8441 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 4.5253 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 3.3755 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 -0.7845 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 -3.7751 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 1.5338 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 1.9022 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 0.6662 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 4.5192 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 3.3593 3.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 4.9914 3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 3.3375 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 2.8485 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 2.8137 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 1.6652 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -0.7291 -3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 2 45 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5460414 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 131 167 36 124 174 136 155 84 153 44 17 170 24 162 42 157 48 99 31 148 30 166 12 25 161 8 171 50 55 4 145 109 80 62 159 146 53 133 51 59 3 105 126 111 119 90 160 123 127 14 151 7 130 114 134 16 141 20 120 82 75 66 32 175 47 95 117 67 91 69 89 5 149 106 150 102 86 154 73 139 60 129 39 10 68 98 88 11 97 52 40 54 112 71 116 63 158 45 113 85 2 163 103 140 70 94 122 107 43 152 37 77 142 65 74 121 46 143 108 87 125 173 168 49 164 81 64 137 144 38 58 76 23 79 135 22 132 72 29 156 19 57 165 33 172 18 115 104 169 41 83 13 110 100 35 93 118 15 9 21 61 128 34 27 101 78 92 96 28 56 147 26 138 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005351BE00000001 > <PUBCHEM_MMFF94_ENERGY> 16.1391 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18192697956473589421 12539773 59 18198032873149679311 12788726 201 18131074822747933097 13615921 28 18127101212993333549 14251757 17 16054353389052286757 22749437 52 17896863546930479214 35225 105 18118716350637228097 445580 8 17402069802411301405 469060 322 15579248178466263485 539174 4 18189608346010874799 550186 7 16698890460045874026 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 6.51 5.26 2.98 0.27 2.09 -1.17 -0.07 -1.49 -2.45 4.73 1.23 1.27 -2.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.715 > <PUBCHEM_SHAPE_VOLUME> 285.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004688 (Hepoxilin A3)
