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Showing structure for CHEM042950: isoxuprine
3783 -OEChem-09292115353D 45 46 0 1 0 0 0 0 0999 V2000 -2.2886 1.8602 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 -0.6484 0.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5253 -0.9927 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 0.6430 0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 0.0078 0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3081 1.0918 0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1430 -0.3628 0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1500 -0.8251 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 0.5322 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 0.3290 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.2585 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 0.9396 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 -0.3736 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 0.4244 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 -0.8888 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 -0.4898 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -0.3309 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 0.9953 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 -1.3196 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 1.3250 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8655 -0.9901 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 0.3323 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -0.6368 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 1.7890 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -1.0017 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 1.2583 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -1.1495 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -0.2577 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -1.7506 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 0.9656 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 0.9579 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -1.9724 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.6707 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.8672 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 1.6502 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 -0.6856 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.2042 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 0.7430 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 -1.5983 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 1.7940 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -2.3527 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 2.3535 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -1.7631 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 -0.6087 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2950 0.5887 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3783 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 139 84 181 63 23 183 40 136 158 86 56 112 75 9 28 89 123 134 173 128 142 12 100 178 81 2 177 126 50 69 160 129 46 66 16 115 10 127 117 6 110 113 45 103 72 145 85 131 101 168 96 124 99 104 88 157 135 74 14 138 64 166 133 77 35 71 5 13 125 151 53 78 48 179 137 97 105 162 37 159 82 19 3 68 21 30 176 108 73 8 80 147 132 65 163 144 154 49 11 98 119 62 170 94 91 153 149 148 114 27 43 164 167 34 67 171 95 143 93 25 175 52 107 39 33 22 55 76 180 118 31 106 26 122 18 146 152 61 36 109 54 102 59 57 29 42 169 17 60 41 130 172 4 7 24 90 150 20 70 141 161 32 165 92 83 15 116 51 140 58 38 174 156 44 182 155 111 47 121 87 79 120 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 0.28 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 26 0.36 3 -0.53 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 5 0.27 6 0.42 7 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 17 18 19 20 21 22 rings 6 9 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00000EC700000001 > <PUBCHEM_MMFF94_ENERGY> 59.5197 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.599 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18269557148736469158 10087517 78 14345785020911538319 10299344 5 16988846085499429278 10595046 47 18271529702465524888 10638233 991 17561366222863695584 10968037 39 17967812756744929139 11089746 13 13984665871006338700 11101153 10 18412830204656367616 11315181 36 18187368736158595601 11524674 6 14045738244645886477 12166972 35 16773797013249720456 12236239 1 18410855438764335504 125118 31 8430317948215702542 12516196 113 17749106690401742573 12616971 3 10951755379346665440 12730499 353 18334017181882187610 13288520 33 17561361782157173953 13533116 47 16415484805842700790 13631057 29 17822014263617247275 13673619 4 16128653050571090457 13685833 64 13973963208148106494 14123256 10 17530965791227541843 14251757 52 15068631517658817932 14251764 18 14764623131898983954 14251764 46 16486976198061619654 14528608 73 17821727217592705688 14933364 13 18334013886924560836 15183329 4 17632577145787575574 15348495 7 10807634710739558894 15716309 27 16988843882434322893 1577012 14 18341056212109708120 15849732 13 18333731333742156966 17093844 174 8646766686684002677 18335252 98 18335145314491581090 18681886 176 17967531319705668425 19489759 90 16153426138693565901 2026 5 16414092772898737134 20281389 69 8935002568308898663 20554085 129 15068612829534283424 21095086 128 17988926677721073038 21150785 3 18333168379493722350 21267235 1 18202002149118070889 21315759 40 16988846098505591927 221357 26 18342738512245215232 22224240 67 16153706539727843354 2297311 6 17632296761368717177 23035841 295 16272207496359384119 23081809 10 18131354068577828592 23198884 109 16917069974980771355 23424782 7 18261677076862370379 23522609 53 16772975720797459480 23559900 14 17822007666357556353 246663 6 17203611506020860559 2767999 5 14634868652124017996 300161 21 13045943499276908896 34797466 226 18411704300759590404 4325135 7 17967814959266787990 4339292 15 13551486899832925385 5207 217 18040998453306309322 5486654 2 17240483610772044474 59755656 215 18040997328230872282 59755656 520 17676482878046256826 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 21.98 1.36 1.17 9.73 0.06 0 -0.4 -6.77 0.29 0.18 -0.43 -0.04 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 896.912 > <PUBCHEM_SHAPE_VOLUME> 245.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042950: isoxuprine
