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Showing structure for FDB011751 (O-Demethylfonsecin)
100923872 -OEChem-09042105333D 32 34 0 1 0 0 0 0 0999 V2000 2.2572 1.5494 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 0.7348 1.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -2.5458 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -2.5459 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -2.4138 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 1.8149 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.8609 0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5366 -0.5343 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -0.5378 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 0.8510 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -1.3212 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -0.4359 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -1.1823 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 0.9742 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 1.6021 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 1.6996 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -1.0604 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 1.7171 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 1.0797 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -0.3064 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -1.0831 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -0.4833 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 2.6863 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 2.7074 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 1.8163 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 1.2556 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 2.8022 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 1.5635 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -0.7900 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -2.8963 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 -2.6362 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 2.7569 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 19 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 20 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100923872 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.08 11 0.42 13 0.08 15 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.68 20 -0.15 23 0.15 27 0.15 28 0.4 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.57 5 -0.53 6 -0.53 7 0.56 8 0.06 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 12 14 17 18 19 20 rings 6 9 10 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 94 > <PUBCHEM_CONFORMER_ID> 0603F9E000000001 > <PUBCHEM_MMFF94_ENERGY> 62.5025 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.852 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17185598460521782206 10498660 4 18410860975177841636 10608611 8 18411136922246545765 10616163 171 18337676441576529342 10863032 1 18342458127488135811 10967382 1 18337955584401556215 1100329 8 16681756555132272696 11132069 177 18408601465792137513 11471102 20 18339641144269535173 11543360 7 15841541998826450341 11680986 33 18410300172449455874 12236239 1 17822289154530418244 12390115 104 18198079138648583168 12403259 415 18130508651557990344 12403814 3 17603298267784054965 13140716 1 18336828580772911011 138480 1 17833832664263157358 14178342 30 18336536205169034178 14790565 3 18120100734777858012 15196674 1 18410294713493008894 15219456 202 18412266120725058591 15375358 24 18410009931607764605 15442244 35 18195248806370315858 15536298 74 18342459205598754230 16945 1 18267022941040558958 18186145 218 18271251516742672853 19784866 170 18408044034971976812 200 152 17917708011403031245 20510252 161 18270967945832653416 20645477 70 18130225943519302151 21267235 1 18410023134242637799 21421861 104 17823126822869878098 21501502 16 18410570682327135191 2334 1 18410576188496229751 23366157 5 18041283167237337862 23402539 116 18340198699796689420 23463225 33 18334576841046316340 23557571 272 18200323232984562215 23559900 14 18341332202407672902 2748010 2 18410299077238005455 296302 2 18113337530805556100 335352 9 18265897943087573759 34934 24 18410289207598117029 350125 39 18265617589677471732 3545911 37 18411422799723074813 495365 180 17703494515833281570 5104073 3 18409731754960216314 53812653 166 18342736329784351440 58807428 26 18261945276184846770 633830 44 18271525295254105541 69090 78 18411697656524161725 7364860 26 18270400465052809414 7832392 63 18411418401560291895 9709674 26 18411986866273216615 > <PUBCHEM_SHAPE_MULTIPOLES> 376.37 8.1 2.5 0.72 0.56 1.04 0.14 -3.36 0.43 0.26 -0.07 -0.41 -0.09 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 846.508 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011751 (O-Demethylfonsecin)
