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Showing structure for FDB011273 (Curcumanolide A)
14191393 -OEChem-09042105173D 39 40 0 1 0 0 0 0 0999 V2000 0.1851 -0.2286 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 0.1801 2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -0.3837 -0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7571 -1.8824 -0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0095 0.1362 -0.5349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0860 -2.2416 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -0.9393 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 0.3376 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 -2.8209 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 1.5040 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 0.3310 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 0.0949 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 2.5091 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 0.4726 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 1.8153 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 0.7132 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 0.4025 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -1.9882 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 0.1180 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -3.0092 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -2.6350 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -0.7321 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -1.0341 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -0.1723 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 1.3743 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -2.7882 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -2.5692 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -3.8547 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 2.1685 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 2.6506 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 3.4867 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 2.8193 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 1.1043 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -0.1336 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 1.6156 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 0.8568 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 1.2726 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 0.4016 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 -0.5222 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 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 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 29 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 14 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14191393 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 36 19 40 34 32 24 18 20 35 17 29 27 28 26 30 22 13 16 21 43 41 23 37 14 9 31 2 42 5 6 12 10 3 33 1 25 38 39 15 4 11 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 10 -0.28 11 -0.12 12 0.71 13 0.14 14 -0.28 15 -0.3 16 0.14 17 0.14 2 -0.57 3 0.28 32 0.15 33 0.15 5 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 3 14 16 17 hydrophobe 5 1 3 8 11 12 rings 5 3 4 5 6 7 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> 00D88B2100000007 > <PUBCHEM_MMFF94_ENERGY> 48.4217 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.322 > <PUBCHEM_SHAPE_FINGERPRINT> 11582403 64 16884361733443240157 11725454 13 17099418506949399149 12119455 92 18260815025602655404 13134695 92 17971457525583813006 13538477 17 17060335180792046943 14115302 16 17703495615535001983 14181834 199 18200864102832621238 14614273 12 17907018731108914478 14817 1 15879769548702435546 15219456 202 18113621179083087389 15775835 57 18272653493074179996 16752209 62 15912491178323214529 16945 1 18337404733640253870 1813 80 17626968390908830158 18186145 218 18343018891424523053 19010151 120 17984126064146964622 19765921 60 17702088369131332361 19786989 88 18408326600817470733 20473742 2 18262227842278266806 20510252 161 17478048727819035112 20559304 39 17560522798264745440 21501502 16 18339918345849050102 21524375 3 18270397316799232756 21639500 275 18412822486514831061 21947302 44 18259980457406254805 22112679 90 17059787602152246472 23388829 49 17914898638787156346 23419403 2 17249550184335005066 23526113 38 17750807531852901314 23557571 272 17458629982778695021 23559900 14 16732986384105404374 23598291 2 17558291850849903665 25 1 18343024414779001596 2748010 2 18267593587928997534 3060560 45 18267291063043360502 3286 77 18261394377999269911 350125 39 18122632910008392974 458136 41 18339941392711911231 495365 180 18264749013967087909 77492 1 17560798793068901605 81228 2 17259348189921411530 84936 182 18131344219880839032 9981440 41 16483290802900562056 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.36 2.47 1.49 3.61 0.96 0.31 -2.29 -0.61 -2.34 -0.39 0.89 -0.51 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 707.038 > <PUBCHEM_SHAPE_VOLUME> 196.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011273 (Curcumanolide A)
