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Showing structure for CHEM025437: Spinosterol
5281331 -OEChem-03262312253D 78 81 0 1 0 0 0 0 0999 V2000 8.4369 0.1643 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -0.4873 0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4431 0.7419 -0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7052 -0.4414 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1818 -0.3976 0.1345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6832 -0.2912 -0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9016 0.8323 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -1.7455 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -1.7423 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 1.0184 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5397 1.8829 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 1.2286 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -1.4581 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.1166 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -0.4751 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 1.9560 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 -1.1226 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2578 1.1495 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -0.6882 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 -1.3289 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 0.0708 -0.5751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4925 -2.6173 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -0.7952 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 -0.2959 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5033 0.0270 -0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8660 1.5384 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5657 -0.9108 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 2.4684 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 1.9873 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 -2.3852 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 0.6218 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 -0.4620 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -0.5216 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 -1.8077 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -2.6691 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -1.9242 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -2.6020 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 1.1873 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 2.7033 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 2.3006 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 1.4878 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 1.6049 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 -1.3629 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -2.4714 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 3.0917 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 2.1398 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -0.3346 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 0.3295 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -1.4171 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 2.8406 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -0.9012 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6206 2.1358 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4460 1.1149 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -0.4481 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 -0.1172 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 -1.7490 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -1.5900 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1123 -2.0625 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0385 0.2461 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -2.9666 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -3.2051 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -2.8745 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -0.9793 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4819 0.0095 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -0.1255 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4551 -0.2068 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8385 1.6689 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6135 -0.7878 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5517 -0.6330 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 2.1596 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 2.4705 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2513 3.4982 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 1.9083 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 1.4119 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3462 3.0375 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2573 -2.5596 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -2.7591 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1710 -2.9801 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 64 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281331 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 13 7 6 2 12 11 10 14 8 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 14 0.14 16 -0.29 17 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 3 0.14 4 0.14 50 0.15 63 0.15 64 0.4 65 0.15 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 4 24 25 26 27 hydrophobe 5 2 3 6 11 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 10 14 16 rings 6 5 10 13 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050963300000001 > <PUBCHEM_MMFF94_ENERGY> 83.8329 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.114 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18041000605918686081 10050765 1 18122906700718892526 100830 39 18410855435166096733 10299344 5 18260830405685227055 10674148 151 18187362143431419000 10906281 52 18335434460337618607 11578080 2 16986292036057646744 12166972 35 18410576232200679521 12236239 1 18131070441964985483 13533116 47 13973699290813385380 13811026 1 18410572907119947587 13885169 127 18410856572978482615 14251764 18 18113615698715399699 14856354 85 16343977019211178413 14933364 13 18410011035620140045 15131766 46 15265058238921313208 15183329 4 18408598150567748529 15461852 350 17489579075159398661 1577012 14 18187640276617390587 15849732 13 18412826906489924743 16087824 20 18339362967949728613 18608769 82 18335700516318634757 19611394 137 17970359316053957603 21033648 29 18339631339640050248 21130935 74 18412262818244108355 21267235 1 18411422821108084702 21279426 13 18410853227294021797 21315763 28 18412825811415545679 21792934 111 18271514318277597856 221357 26 18412826881020742276 23522609 53 18043556991448606581 23559900 14 18338793524453401632 23569943 247 17750786641322404795 249057 3 18272370905743007894 255183 451 17842847616725425614 3004659 81 18334011709323374616 335352 9 18411136965275320926 350125 39 18410572864334194804 3633792 109 17846225405700515459 4073 2 18114747160684304626 4093350 32 17418096486051481974 4098825 35 18411136943932333317 4339292 15 16271633599710875375 5104073 3 18335135427819224843 59755656 215 18409730634216454998 6086070 43 17417804080308740705 6328613 192 18412265047368687801 7226269 152 18272370846141103417 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 22.56 2.5 0.97 9.2 0.16 -0.3 1.36 0.8 2.62 0.07 0.03 0.07 0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1265.793 > <PUBCHEM_SHAPE_VOLUME> 349.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025437: Spinosterol
