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Showing structure for CHEM025919: Stigmasta-4-22-dien-3-one
6442194 -OEChem-03252317343D 76 79 0 1 0 0 0 0 0999 V2000 -8.0025 -0.1727 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 0.5325 0.3497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4813 -0.7388 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9123 -0.8351 0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7191 0.4086 -0.0727 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6337 0.2790 -0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5070 1.7460 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -1.8614 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 0.3848 0.3980 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9814 1.7389 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -1.2263 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -2.1244 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 0.6523 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 1.1580 0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8405 -0.9828 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -2.1991 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 1.5063 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 0.6274 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5043 1.3636 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0432 -1.1477 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 2.6344 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 0.7594 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 0.0060 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 0.3193 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -0.0748 -0.5824 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8114 -1.5729 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 0.9087 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -2.5586 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 -1.8799 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 2.3491 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -0.7034 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -0.8531 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 0.3391 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 0.4069 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 1.7519 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 2.6949 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -2.7325 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -2.1978 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 1.9548 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 2.5721 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -1.4043 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -1.6850 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -2.9996 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 -2.1809 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 0.6246 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -0.1524 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 1.5989 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 1.0401 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -2.2875 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -3.1201 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 1.4977 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 2.4946 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 1.6520 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 0.4737 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -0.0478 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9654 2.1252 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8815 1.4997 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -2.1318 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 3.0619 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 3.2270 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 2.7961 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 0.8383 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 0.2541 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 0.0544 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 -1.7593 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6854 0.8914 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 0.5854 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1406 -3.5872 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -2.3504 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 -2.5050 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -1.2641 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -2.9244 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -1.7380 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 2.4190 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 2.7756 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 2.9705 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 2 0 0 0 0 22 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6442194 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 18 27 8 26 9 19 17 21 2 14 20 24 10 23 7 12 5 4 11 3 22 13 6 15 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 14 0.14 15 -0.28 16 0.14 19 0.06 20 -0.14 22 -0.29 23 0.49 24 -0.29 25 0.14 58 0.15 62 0.15 63 0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 21 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 4 24 25 26 27 hydrophobe 5 2 3 6 8 11 rings 6 2 3 4 5 7 10 rings 6 4 5 9 12 15 16 rings 6 9 15 17 19 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00624CD200000001 > <PUBCHEM_MMFF94_ENERGY> 83.2103 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.044 > <PUBCHEM_SHAPE_FINGERPRINT> 10835480 77 18338518646805212688 11135609 187 18337676442594602080 11315181 36 18060142067959762257 11524674 6 16988842786991297287 11578080 2 16734653179477467479 11719270 70 18130787841781236046 12166972 35 18131071554214264544 12236239 1 18187365437328105408 13533116 47 18131073702356872722 13782708 43 17989207074650306190 13811026 1 18342175566681258294 13914758 101 18040714736182616101 14251764 18 18202848764075400296 15183329 4 18411142424743087186 15461852 350 17417812880786582933 1577012 14 18059868241956081968 18681886 176 18341325699384224729 19611394 137 17750812128422430827 21130935 74 18202286879580330226 21267235 1 18337114557487050075 21279426 13 18410016511766966934 21781055 127 17774443764340075947 21792934 111 18339348713902209240 23522609 53 18124066552923394272 23559900 14 18340200894694224481 23569917 315 18343025501760149751 249057 3 18261393381672404309 3004659 81 18334009497246366793 335352 9 18410011056678251925 350125 39 18409729569212537700 4073 2 17968663851733047890 5104073 3 18271815669603487904 59755656 215 18334858286122026598 59755656 520 16950562199059851195 6081469 158 18187358814541393525 6328613 192 18408605863727645088 99344 41 18409446986545753790 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 22.21 2.55 1.08 11.87 0.27 -0.38 1.3 5.09 2.42 0.16 -0.52 -0.01 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1271.269 > <PUBCHEM_SHAPE_VOLUME> 347.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025919: Stigmasta-4-22-dien-3-one
