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Showing structure for CHEM026473: 31-Norlanostenol
157010034 -OEChem-03242320253D 80 83 0 1 0 0 0 0 0999 V2000 7.5956 0.1975 1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 0.4924 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2278 -0.7949 0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3822 0.1975 -0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2842 -0.7576 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 0.5049 -0.1249 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0603 -1.8866 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 1.7098 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 0.4263 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -1.3112 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 -0.8797 0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2006 1.7529 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -2.0875 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 1.0488 -1.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4798 -2.0155 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 0.6849 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 -0.9732 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 -0.9539 0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1092 1.5775 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 0.9038 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 0.1798 1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6377 1.5501 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 0.3920 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 2.4265 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.0553 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 0.1887 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8614 -0.4040 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6517 -0.6066 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8177 0.6922 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0277 -1.1997 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 0.3180 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -2.8457 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -2.0802 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 1.7042 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 2.6492 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 -1.8238 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -1.5124 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -1.0566 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 2.2215 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 2.4321 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -2.7085 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -2.6152 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 1.1976 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -2.9777 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -1.8850 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -0.0597 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.6197 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 1.6742 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -1.9299 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -0.1913 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -0.9838 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 -1.8955 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 1.4323 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 2.5845 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 1.0106 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 1.8747 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 0.1835 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 -0.0266 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 1.8554 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 2.3030 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -0.5530 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 1.0461 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 2.3733 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 2.9469 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 3.0700 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 -0.0952 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -1.7678 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 -1.4160 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -0.4712 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 1.1534 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 0.9088 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7641 -1.3691 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4303 0.2531 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1097 -1.3233 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 1.0449 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4820 0.5417 2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 1.4849 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6238 -0.5186 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9288 -2.1478 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5854 -1.3980 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 71 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 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 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> 157010034 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 14 9 15 5 12 11 13 4 1 8 7 6 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.14 13 0.14 21 0.28 3 0.14 5 -0.28 6 0.14 71 0.4 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 28 29 30 hydrophobe 5 14 23 26 27 28 hydrophobe 5 2 3 4 7 10 rings 6 2 3 5 8 9 12 rings 6 5 6 9 11 13 15 rings 6 6 11 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 095BC87200000002 > <PUBCHEM_MMFF94_ENERGY> 104.4996 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18260264187551947960 10076449 9 18410302384721376742 10100884 174 18054501685628566951 106641 1 17748824142252835312 11181472 205 14764081046775562490 11456790 92 18130500864739786578 11578080 2 17201342212457200123 11607047 141 16771852969608007503 11646440 116 18412825789292272208 11963148 33 16805599296409751611 12035758 1 18334850640895350649 12107698 1 15936406719873200052 12166972 35 18259985968234781628 12236239 1 16917061166277043430 12730499 353 18410291385352719110 12788726 201 16773513274535055248 12916748 109 18409446977264638429 13073987 5 18340765927690621985 13685833 64 18335139791300339957 13692114 37 17168144580523382515 13782708 43 17750231422299201843 14028597 1 17775010051087492755 14040221 8 14201383986342107967 14170010 4 18410855473081784964 14849402 71 17988077919638847497 14856354 85 16443351979477553459 15131766 46 14044017565278682434 15461852 350 14996281405782340975 18608769 82 18409445925451344555 200 152 17560791131227066700 20105231 36 18343027670433355950 20771845 171 17458355100936350294 21130935 74 18042396933566183786 21150785 3 13912325689869489923 21267235 1 18411984628827052230 21315759 40 15647049343912691952 21521721 280 18272930556913366299 21781051 124 17895205427640287579 21792934 111 18335135389449855397 22149856 69 18339375076174075777 22224240 67 18413108368972292051 23559900 14 18342728642684422128 23569917 315 17968097469737637706 23569943 247 17172632568456237570 24771293 8 17774142639460984192 249057 25 14490478530206774679 3009799 131 10663821875798224939 3178227 256 18410576197486954721 335352 9 18341043082810960804 3383291 50 18186238446410399675 34797466 226 17703790328028128324 3545911 37 18411413999677768982 4093350 32 16773800281809438030 4340502 62 18342174470752662446 504579 68 11963390743696327737 5104073 3 18264767662825753137 59755656 215 18411416177638015062 59755656 520 16588019134895828971 6081469 158 12319466493287727320 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 20.98 2 1.46 26.06 0.09 -0.01 -2.42 -9.21 -0.57 0.14 0.53 0.21 1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1269.017 > <PUBCHEM_SHAPE_VOLUME> 347.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026473: 31-Norlanostenol
