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Showing structure for CHEM028981: 7-Hydroxycostol
14165818 -OEChem-09042106373D 41 42 0 1 0 0 0 0 0999 V2000 1.8193 0.0921 1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -1.5264 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.9837 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9536 -0.4831 0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3312 1.9842 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 -0.7016 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 0.2965 0.1296 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0729 1.2655 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 1.7361 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 -1.4677 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 0.2488 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.2171 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -1.1919 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 0.0887 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -2.5074 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 -0.2903 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 0.2556 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -0.6902 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.9395 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 3.0111 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -1.7243 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -0.6464 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 1.2582 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 2.2714 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 1.9930 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 2.4445 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 0.4522 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 0.3752 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 2.2432 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 0.5424 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 1.0615 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -1.3826 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -1.8712 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 0.8832 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -2.6932 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 -3.1970 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -0.4169 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 0.4800 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 0.1118 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 0.5339 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -1.7323 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14165818 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 60 89 38 65 55 62 26 71 90 85 32 80 72 70 58 84 42 30 77 81 54 22 17 37 91 57 45 78 82 35 48 40 50 61 75 67 25 36 49 43 28 73 19 63 88 23 5 44 47 69 68 18 27 29 51 66 46 76 79 86 52 6 33 20 10 74 34 7 56 21 15 64 83 16 87 31 53 41 39 13 9 12 8 3 11 59 2 4 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 -0.28 13 0.14 14 -0.28 15 -0.3 16 0.42 17 -0.3 2 -0.68 34 0.4 35 0.15 36 0.15 39 0.15 4 0.14 40 0.15 41 0.4 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 6 3 4 5 6 7 9 rings 6 3 4 8 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 00D8273A00000001 > <PUBCHEM_MMFF94_ENERGY> 44.4007 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.593 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18041541633673785532 12363563 72 18131346453163092791 12403814 3 17822306673121646405 12932764 1 18041011651888678204 13024252 1 14996288024421759601 13140716 1 18271815639275206280 13296908 3 18270396221234490394 13299463 15 18336540603410555197 13538477 17 18334587814893427472 13693222 15 15913325805868298742 14115302 16 18187078442722366069 14289901 80 16200149889679186272 14817 1 11914533016871970909 16945 1 18410581647420911321 18186145 218 17822307798650640820 18981168 100 13984654897238595996 19766037 51 18193004939551338255 19862831 5 18260258659686373246 19868273 293 17895185593565346781 200 152 17632283601599140413 20525323 117 18131074817998589983 20653085 51 16515397473969811111 21501502 16 18059579126164005744 21524375 3 17553780460136228945 21731516 1 17987529275782917631 22802520 49 18189888902244418245 232386 152 18411983538010678478 2334 1 18199473344729584976 23402539 116 18200301118013390701 23419403 2 17340637038457013241 23526113 38 17982143902785784423 23557571 272 18130516288115239808 23559900 14 18338504275976087168 2748010 2 18198056078641759497 74978 22 18334292088988479212 81228 2 18059022665689975400 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.84 2.04 1.53 4.01 0.27 0.36 1.87 0.77 -1.28 -0.59 -0.19 -0.09 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 697.802 > <PUBCHEM_SHAPE_VOLUME> 191.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028981: 7-Hydroxycostol
