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Showing structure for CHEM001604: Jasmolin I
5371268 -OEChem-10091903583D 54 55 0 1 0 0 0 0 0999 V2000 -0.2750 -0.6584 0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -0.5021 -1.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 2.5592 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 0.5506 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -0.1151 -0.3723 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6192 -0.6879 0.1384 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5243 1.8679 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 0.4287 2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -0.8547 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -0.6038 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3798 -0.3725 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -0.5887 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5498 -1.2767 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7284 1.0745 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 0.7759 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -0.6592 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 0.4654 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 1.4089 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -1.9274 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 0.8332 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 0.5845 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 -0.2076 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5824 -0.4492 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4711 -1.6454 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 0.3720 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 -1.6042 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 2.6873 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 1.9837 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 2.0001 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.6663 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 1.1289 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -0.5771 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 -1.9263 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -1.4018 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 -2.3191 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2539 -1.2479 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0738 -0.9554 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 1.7002 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2242 1.4727 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4081 1.1817 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 0.6782 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 1.4127 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -2.7613 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -1.8788 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -2.1493 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 0.2903 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 1.8949 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 1.1048 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 -0.7322 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 -0.6136 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 0.4384 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 -1.8141 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 -2.5565 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7014 -1.4858 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5371268 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 83 137 67 202 180 65 7 210 194 101 117 59 91 199 51 99 196 119 85 221 208 13 126 133 112 211 79 213 130 212 145 20 192 3 156 18 23 209 128 42 149 142 73 64 151 44 139 111 35 204 177 118 16 146 161 219 218 34 58 186 100 121 122 141 203 182 123 153 54 78 224 25 63 154 193 189 184 140 87 127 47 50 97 178 185 174 93 179 96 61 220 164 217 216 62 10 181 32 66 135 103 172 201 11 27 82 166 176 175 8 150 14 168 41 107 80 1 132 138 134 157 105 37 206 225 86 152 6 88 38 43 94 125 191 77 136 95 15 12 46 75 155 109 163 110 124 60 195 187 21 205 4 68 170 72 113 167 200 162 17 69 28 222 120 39 158 171 22 48 173 108 49 89 76 115 52 24 165 131 40 31 45 116 159 102 55 84 197 190 198 98 114 214 9 207 5 143 53 74 183 160 147 106 188 56 92 29 129 223 81 148 215 36 33 104 90 71 57 26 19 70 169 144 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.28 21 -0.29 22 -0.29 23 0.14 25 0.1 26 0.1 3 -0.57 33 0.15 4 -0.19 48 0.15 49 0.15 5 -0.06 6 -0.1 7 0.09 8 0.09 9 -0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0051F58400000002 > <PUBCHEM_MMFF94_ENERGY> 29.0071 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16732977630819682400 10968037 39 12468356851651506787 11315181 36 14129064703418277503 12166972 35 18413106190680334648 12236239 1 18271522086828963575 12596602 18 18270676588120136635 13073987 5 15913060771868329774 13533116 47 17749381543018814051 13914758 101 18334010562904885697 14117953 113 18408319978283804157 14170010 4 18272369776578013550 14251764 18 17775286067302823916 14251764 46 18335419072160757130 14617045 38 14995995532294993513 14955137 171 18186524328323943460 15301273 46 18333729105091895110 15527383 91 17822289102347011724 15849732 13 18272931622460985614 18006028 8 15430032162897153431 18335252 98 11383831597923153141 20281389 69 17060336336391477256 21150785 3 8718829795333344347 21267235 1 18408887343046912636 21315764 268 17775277292416315240 21521721 280 11891338634458484284 22224240 67 17749384893109148450 23402539 116 17560510807196070765 23559900 14 18113898290768560523 23569917 315 18271813453470032607 23622692 88 18333168379667990486 3009799 131 10664102259837665018 3545911 37 18411133645260416931 4325135 7 16056876936327131017 5265222 85 12901551255729638232 59755656 215 18186518787336363130 59755656 520 18342166800020648047 > <PUBCHEM_SHAPE_MULTIPOLES> 476.3 20.14 1.68 1.3 4.13 0.4 0.12 -5.36 1.62 0.68 -0.1 -0.11 0.09 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 973.486 > <PUBCHEM_SHAPE_VOLUME> 280.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM001604: Jasmolin I
