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Showing structure for FDB015806 (alpha-Camphorene)
101750 -OEChem-09042107563D 52 52 0 1 0 0 0 0 0999 V2000 -0.1820 1.5743 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7577 2.0270 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 1.8211 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 1.2811 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 1.1589 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 2.2640 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 1.4216 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 0.7251 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.3881 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -0.6689 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 0.4127 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 3.5982 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -1.7004 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -0.3718 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -2.5768 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -1.5671 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -2.6106 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -3.5866 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 -2.2973 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -2.2925 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 0.4913 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 1.8601 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 3.1040 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 2.8738 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 1.2501 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 0.2813 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.8028 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 1.3404 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 0.7469 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 1.4420 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 2.0121 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 0.8271 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 -0.9150 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -0.6651 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 0.9778 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -0.2595 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 4.2382 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 4.0905 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -1.7338 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 0.1151 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -3.6511 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -2.1200 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -2.1612 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -3.4316 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -3.5082 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -4.6030 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 -3.2749 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 -1.7395 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 -2.4466 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 -1.7018 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -2.5956 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -3.1958 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101750 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 163 80 169 167 15 102 229 207 25 49 225 172 110 183 63 201 67 28 104 127 218 72 55 116 223 95 171 186 111 108 157 58 222 101 115 221 84 132 83 89 224 7 53 217 211 145 193 206 160 212 162 57 142 117 136 8 119 154 107 65 98 100 155 92 50 44 140 56 182 35 96 134 164 181 147 205 82 47 88 105 129 194 118 9 94 161 103 71 184 121 26 199 114 45 153 27 112 208 4 24 219 123 158 64 91 128 73 70 51 178 152 216 179 32 146 113 37 46 195 52 165 79 40 5 69 210 148 22 188 173 36 190 170 125 61 135 185 168 226 196 202 191 120 180 156 81 131 97 90 33 141 187 166 34 38 11 122 215 130 143 87 75 62 197 29 2 203 213 78 21 177 150 43 85 68 109 137 39 227 1 214 99 176 23 42 54 76 20 60 139 6 10 133 77 17 144 19 41 175 106 48 151 220 189 192 30 149 59 209 228 13 86 93 198 74 138 16 124 31 174 66 12 204 14 200 159 126 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 0.14 10 0.14 11 0.14 12 -0.3 13 -0.29 14 -0.29 15 -0.28 16 -0.28 17 0.14 18 0.14 19 0.14 20 0.14 28 0.15 3 0.14 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 5 -0.28 6 -0.28 7 -0.29 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 12 hydrophobe 3 15 17 18 hydrophobe 3 16 19 20 hydrophobe 4 6 9 11 14 hydrophobe 6 1 2 3 4 5 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018D7600000003 > <PUBCHEM_MMFF94_ENERGY> 20.6078 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18339361864184493564 11118852 30 18343587369027611398 117890 22 18267306421935769414 11796584 16 18270687454429957125 12506688 2 18270962341179835360 12596599 1 17695636156153981962 12596602 18 17203334450233156139 12824470 246 18272657818079938745 13122387 1 18194682562277841895 13383661 66 17916049926436609974 13402501 40 18337954592280526395 13583140 156 18059276678957304520 13631057 29 18412266116931322644 14251705 54 18341613655424308782 14251757 17 17896860115773706671 14863182 85 18191587655967113136 15352361 1 18410011070048476051 15537594 2 18267043750531712827 17093844 170 18263922301307881386 19141452 34 17974852761477079148 20645477 70 17896880057174979533 20775530 9 18337675187509635763 20905425 154 18341618083361524446 21054139 6 18261965068243329614 21673915 165 18412261757217770290 23379529 103 17765722313064511230 23559900 14 18338787936422173688 3246872 21 18195802088500956543 3737641 26 18341060630992745522 4283 87 18411693314001606159 445580 102 18270960133260891543 46194498 28 17314785411775359679 463206 1 18266459991557168771 5283384 97 18268700779349040007 5309563 4 18339359772920821599 6433294 58 18194399996221052626 6823239 73 17915191117734389070 > <PUBCHEM_SHAPE_MULTIPOLES> 411.59 9.68 4.54 1.17 8.67 1.41 -0.07 7.65 0.28 0.31 -0.2 -0.54 -0.07 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 804.683 > <PUBCHEM_SHAPE_VOLUME> 247.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015806 (alpha-Camphorene)
