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Showing structure for FDB002621 (Gartanin)
5281633 -OEChem-09042103043D 53 55 0 0 0 0 0 0 0999 V2000 -1.8480 0.9573 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 1.5628 1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -2.8370 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -3.0787 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -3.3411 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 2.1238 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 1.2346 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 0.3772 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -0.9893 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -0.6446 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 0.7232 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -1.5062 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 2.7034 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -1.8734 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -1.1848 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 -1.2330 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 0.1477 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 3.4607 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -1.9911 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -1.2112 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 0.7763 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 -1.3574 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 4.4378 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 0.0236 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -2.0850 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 5.1535 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 4.9065 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -2.0527 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -3.2032 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 2.8812 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 3.0914 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -0.5571 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -2.1625 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 3.1738 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -0.4092 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -1.9339 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2679 0.5007 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 2.4589 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -2.9744 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 4.7656 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 6.2228 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 5.0279 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 4.6334 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 4.5331 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 6.0021 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 -1.2346 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 -1.9119 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -2.9899 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -3.0626 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -4.1528 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -3.2921 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -3.6719 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 2.3772 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 19 1 0 0 0 0 5 52 1 0 0 0 0 6 21 1 0 0 0 0 6 53 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 37 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281633 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 27 32 20 28 24 14 30 29 17 31 23 10 19 5 16 9 15 2 4 21 12 25 18 11 26 3 7 22 8 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.17 10 -0.14 11 0.08 12 0.08 13 0.28 14 0.4 15 0.28 16 0.09 17 0.08 18 -0.29 19 0.08 2 -0.53 20 -0.29 21 0.08 22 -0.15 23 -0.28 24 -0.15 25 -0.28 26 0.14 27 0.14 28 0.14 29 0.14 3 -0.53 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.57 5 -0.53 52 0.45 53 0.45 6 -0.53 7 -0.14 8 0.08 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 23 26 27 hydrophobe 3 25 28 29 hydrophobe 6 1 8 9 14 16 17 rings 6 16 17 19 21 22 24 rings 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 102 > <PUBCHEM_CONFORMER_ID> 0050976100000001 > <PUBCHEM_MMFF94_ENERGY> 83.133 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.878 > <PUBCHEM_SHAPE_FINGERPRINT> 11045515 52 18335140834940852948 11513181 2 18055351598185992758 12788726 201 17899694557733496968 13009979 54 18131360691412462489 13140716 1 18268691896833977970 138480 1 18410005559210017496 14022347 108 18335129882842684242 14114211 68 17757289436962905965 14294032 229 17761222012103762736 14508225 48 18412263900696568980 14790565 3 17550677612173117721 14955137 171 18263103066440003473 15439362 3 18264490765883993653 15484559 13 16039970085272039606 15775530 1 17536608648315917546 16087824 20 18050848815441567553 17492 89 18197209459353176031 1813 80 18408597055092768280 20600515 1 18058742281751041084 20739085 24 17765742143202473161 21133665 82 17759522562982169580 21267235 1 18342177757035984235 21285901 2 17915748570166562302 21641784 216 18119546353320277796 22907989 373 17901381191507050756 23366157 5 18043518624040812841 23559900 14 18270388499484549203 23566358 27 18265334100376839079 23576562 1 18334855035506959149 23929065 36 17976518543869129186 3004659 81 18336830793483324286 3103668 31 18046621209853430349 335352 9 18342453695783590911 350125 39 18120646096644633545 4280585 95 18411696548449167930 4409770 3 17685194098087599485 5081480 168 18337943575668138420 5085150 59 17763182836789894996 6287921 2 18118115007976734645 6608658 132 17972904483439711732 9709674 26 18267016353041353107 9981440 41 17471004156340151817 > <PUBCHEM_SHAPE_MULTIPOLES> 561.59 10.71 6.26 1.18 0.89 9.64 -0.41 -11.1 -3.75 4.71 -2.15 1.36 0.54 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1221.65 > <PUBCHEM_SHAPE_VOLUME> 307.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002621 (Gartanin)
