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Showing structure for CHEM023811: 3,3',4',7,8-Pentamethylgossypetin
10200272 -OEChem-09042101553D 48 50 0 0 0 0 0 0 0999 V2000 -0.5435 -0.5219 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 2.8712 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -2.6214 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -2.2146 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 2.4715 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 3.3177 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 -0.4618 -1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -1.0561 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 1.0272 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -0.2619 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.5454 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 1.8345 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 2.1636 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 0.1265 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -1.3566 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 1.2322 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 -1.1562 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 0.1358 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.0275 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -0.1727 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -0.3699 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -0.6684 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -0.5700 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 3.3633 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -3.3151 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -2.6240 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 0.7080 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 -2.4541 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 0.2876 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 0.2474 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 -0.1011 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -0.8003 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 3.1524 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 4.2004 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 3.7445 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 2.6167 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -2.7803 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -3.4414 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -4.3040 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 -2.9278 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 -1.8162 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 -3.4811 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 0.4754 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 1.0114 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 1.5256 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -2.8506 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.6018 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.9909 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 13 2 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 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 M END > <PUBCHEM_COMPOUND_CID> 10200272 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 7 9 2 8 4 5 10 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.05 12 0.09 13 0.47 14 0.03 15 0.08 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.36 8 -0.36 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 9 10 11 12 13 rings 6 14 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 4 > <PUBCHEM_CONFORMER_ID> 009BA4D000000001 > <PUBCHEM_MMFF94_ENERGY> 134.3741 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.874 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18340199817332464675 10693767 8 17697010885614286687 1100329 8 18411418402262464337 11796584 16 18055914287001106370 12236239 1 17895479124900405032 12553582 1 18409453617452850811 12616971 3 17604154731486210260 12788726 201 18409739451583756162 13140716 1 18412542137479331649 13540713 5 18340497776272773465 13726171 33 18124908808731205972 13782708 43 17632853123095812854 14251757 5 18336277806967228238 14790565 3 17979928103156970249 14866123 147 18412546501445510243 14910302 57 18055362344747632942 16752209 62 18335411374988720675 17492 89 18194677288347925507 1813 80 18272372005280918324 18222031 100 18130229358018373598 19319366 153 17603301544533054394 20511986 3 17895186689188539860 20775438 99 17190065737674242335 21033648 29 17060044926522525146 21267235 1 18409449194037371611 23366157 5 18042966673615362860 23402539 116 18340197501500774612 23557571 272 18200873977226490752 23559900 14 18268136721098403017 3004659 81 18113333094785152810 3178227 256 18265068955335981953 335352 9 18411695483740409933 338550 245 18190182278676349954 350125 39 18407763634401923241 5104073 3 18273216425863485705 559249 180 18335978654026745418 6823239 73 18272647970126019976 7970288 3 18340198682617813911 86090 222 16558212465620177094 9709674 26 18195242441650705041 > <PUBCHEM_SHAPE_MULTIPOLES> 529.27 12.57 3.64 1.38 6.69 0.84 -0.49 -8.07 -3.4 -3.02 0.18 1.76 -0.31 -1.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1151.141 > <PUBCHEM_SHAPE_VOLUME> 289.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023811: 3,3',4',7,8-Pentamethylgossypetin
