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Showing structure for CHEM025649: 31-Norcycloartanol
157009888 -OEChem-03242320053D 80 84 0 1 0 0 0 0 0999 V2000 6.3181 -1.3838 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -0.4009 -0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5756 -0.3757 -0.3838 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1042 -0.7873 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.9457 0.2188 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1758 0.8766 -0.1055 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2817 0.9622 -0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2318 -1.5425 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -0.4266 0.5232 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1719 -1.4730 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 2.1275 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.6408 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.1608 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 0.8753 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2983 -0.1663 0.3880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0365 1.9589 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -1.2240 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 1.3393 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 1.0250 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 -0.5285 -0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4223 -0.6360 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 -1.0343 1.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0943 1.3507 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6316 -0.4100 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -2.4208 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -0.2361 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7930 0.3241 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6114 0.4960 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7596 -0.8134 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9957 1.0580 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 -0.1219 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.8298 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 1.1340 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 1.1301 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -2.5104 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 -1.4548 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -2.4485 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -1.5412 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 3.0682 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 2.0590 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -1.8042 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -2.5568 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 3.0896 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 2.1740 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 1.5766 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -0.2992 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 2.9020 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 2.1991 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -2.1865 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -0.6098 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 1.5335 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 1.8269 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 0.8574 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 2.0419 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 0.3473 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4454 -0.4137 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 0.1594 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -0.6910 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -1.5878 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -1.1613 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 0.7946 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 2.4158 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 1.2210 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 0.5409 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -1.0735 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -2.2276 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -2.3757 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -2.9819 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -3.0170 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 0.4305 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 -1.2075 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7102 1.2958 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 -0.3407 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0986 1.2202 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 -1.1459 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4428 -0.6866 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1573 -1.6108 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9105 2.0128 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5745 1.2346 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5636 0.3679 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 66 1 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 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 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 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 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 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009888 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 14 8 11 12 5 1 10 4 6 7 13 9 15 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.09 2 -0.19 20 0.28 3 -0.19 31 0.1 32 0.1 4 -0.2 5 0.09 66 0.4 7 0.09 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 25 hydrophobe 3 28 29 30 hydrophobe 5 22 24 26 27 28 hydrophobe 5 6 9 15 16 18 rings 6 2 5 6 8 9 12 rings 6 3 7 10 14 17 20 rings 7 2 3 4 5 7 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 095BC7E000000002 > <PUBCHEM_MMFF94_ENERGY> 116.795 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.783 > <PUBCHEM_SHAPE_FINGERPRINT> 10100884 174 8140924255410361793 106641 1 14333401251164410314 10835480 77 18339644558842817344 11181472 205 15936687051903332293 11456790 92 11530474558492869316 11719270 70 18413388730845773126 11796584 16 18114466755027791763 12011746 2 18334022682933147862 12236239 1 17132121229427334017 12516196 113 17988927777517348969 12838862 33 18338222834467779096 13914758 101 16081365228734903733 14068700 675 17203889670089723425 14117953 113 18410015420396699391 14341114 176 18341063972946443002 14849402 71 11170209661205809591 15131766 46 16735817811726466228 15142383 8 17603583032309815284 15183329 4 18187363208435413617 15198563 99 18262521373461306509 15439362 3 16735257038936712260 15461852 350 16845860091528309245 15849732 13 18202844366482408023 1813 80 17458631163789544396 20028762 73 17989209222155430647 20511986 3 18272644696991746211 21033648 29 17096083713640804188 21150785 3 16773795913764231617 21267235 1 18339376193076555910 21344244 181 11386358215335405656 21792934 111 18410001118873086744 21859007 373 18113606876916351853 23559900 14 18336829800496202425 23569917 315 17632304484005558527 23569943 247 16627176987383755838 24893992 56 17240767311728542913 249057 25 17346330305644853721 249057 3 18408608075952475999 29717793 49 18343306967628869436 3004659 81 18261111885131075873 3009799 131 18261110768861454977 335352 9 18410015442108905902 34797466 226 16487262084439663920 350125 39 18410018762414336300 3633792 109 18343022160427424169 4098825 35 14345788332030466979 4258327 124 14189000267669864456 4325135 7 18131069321026020317 4340502 62 11815898942020560061 474113 269 18115580440644087722 59755656 215 18259985950980409439 59755656 520 15936407871061682683 6004065 56 17775000236601670913 6009941 240 17095246934522398147 6081469 158 17749389226208936511 9689198 14 13406794407283998343 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 20.3 2.04 1.45 29.15 0.13 0.01 0.74 6.07 -1.04 0.03 0.56 -0.27 0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 1280.456 > <PUBCHEM_SHAPE_VOLUME> 345.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025649: 31-Norcycloartanol
