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Showing structure for CHEM026077: 24-Methylene-31-nor-5alpha-cycloartan-3-one
157009960 -OEChem-03242320403D 79 83 0 1 0 0 0 0 0999 V2000 -7.5543 -1.1349 -1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -0.4260 0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8549 -0.4848 0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1207 -0.8075 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 0.9606 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1922 0.9484 0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6649 0.8087 0.1559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5466 -1.5547 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -0.2988 -0.0159 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5621 -1.6590 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 2.0779 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.5662 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 2.0624 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 0.0260 0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7228 2.0966 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 0.6430 -0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1584 1.5490 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 1.0436 2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 -1.4793 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -0.4624 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6072 -0.7113 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 -0.7609 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9821 1.7464 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.2816 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.2615 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 -1.0035 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 -0.4921 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6631 0.6852 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -1.0891 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5053 0.1924 -1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4989 1.6335 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -0.1112 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 -1.8361 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 1.1871 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 0.9353 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 -2.5312 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 -1.5184 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -1.7907 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -2.5901 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 3.0513 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 1.9678 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 -1.7422 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -2.4566 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 2.9583 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 2.1205 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.1518 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 3.0169 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 2.3597 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 0.6353 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 1.7918 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 2.0241 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 0.3154 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.9082 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 2.0344 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3536 -0.9217 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5694 -2.4554 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 0.4080 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -0.6129 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -1.3336 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.5758 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2313 1.7980 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9153 1.5646 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6056 2.7244 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 -0.4231 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 0.7935 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -2.6641 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -2.4935 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 -2.8502 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -2.0791 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.8982 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 1.2900 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 -0.7684 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 -1.9264 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9120 -0.4288 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8928 1.0378 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3603 -0.4030 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4240 1.1627 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 1.9682 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7816 2.5245 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 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 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009960 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 22 24 29 14 16 15 28 9 25 13 21 20 18 23 19 26 4 6 8 11 10 27 17 1 7 3 12 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 10 0.09 16 0.06 19 0.06 2 -0.19 21 0.45 26 0.14 27 -0.28 28 0.14 29 -0.3 3 -0.19 32 0.1 33 0.1 4 -0.2 5 0.09 7 0.09 72 0.15 73 0.15 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 25 hydrophobe 1 29 hydrophobe 3 28 30 31 hydrophobe 5 22 24 26 27 28 hydrophobe 5 6 9 14 15 17 rings 6 2 5 6 8 9 12 rings 6 3 7 10 16 19 21 rings 7 2 3 4 5 7 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 095BC82800000002 > <PUBCHEM_MMFF94_ENERGY> 116.2924 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18343577461070542986 10050765 1 18122061992938071402 10076449 9 17846781827371991457 10533779 47 7853579062230285916 11007060 377 18334303062677556424 11135609 187 18260546692993898578 11315181 36 17821731646025864483 11524674 6 15913607284918593919 11719270 70 18411979144702993298 12236239 1 17748826293561919802 12516196 113 18273215296714120152 12645989 146 18271800294290500351 12838862 33 18339063957000700338 13288520 33 18410012135253035121 13914758 101 16298382440443058716 14251764 18 18260266348015280790 14444916 359 14620800396721015148 1454969 45 18413390938901529470 14856354 85 18410016571727951151 150020 25 18343868814508821356 15131766 46 16590012657536491462 15183329 4 18334017181602307192 15461852 350 18131349730613588415 15849732 13 18059857281426006228 16087824 20 18339360735648370577 18006028 8 17632577153981780376 18608769 82 18336266825020942499 18681886 176 18411411834803443769 20511986 3 18113890551580572554 21049683 271 18272087227390630504 21150785 3 17894349986482732552 21267235 1 18410856590770287995 21792961 116 18060144207017038214 23559900 14 18338792415793086072 23569917 315 18341618058526417022 24771293 8 18261680294347068636 24771750 20 18121228833850296844 249057 25 17822585940543449780 249057 3 17821731671225956422 3004659 81 18260826011897006977 3009799 131 18413670210385833330 335352 9 18410007733344223021 34797466 226 17489594485417874556 350125 39 18410291393810622473 4073 2 18040442083438614266 4098825 35 17894628153970817252 4325135 7 18412547609451711292 484989 97 18264771137776548987 5265222 85 18343300405425308190 5486654 2 18343866615401604822 59755656 215 18410573967988036358 59755656 520 17240198846341411523 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 23.32 2.12 1.2 30.37 0.34 -0.01 0.34 -4.76 -1.08 0.28 0.62 -0.04 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1330.584 > <PUBCHEM_SHAPE_VOLUME> 355.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026077: 24-Methylene-31-nor-5alpha-cycloartan-3-one
