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Showing structure for CHEM030190: 8-Epixanthatin
131751996 -OEChem-09042107413D 36 37 0 1 0 0 0 0 0999 V2000 2.9942 0.9625 0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -0.5805 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -1.2795 -1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 1.0106 -0.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2248 -0.4257 -0.3711 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8283 2.0143 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 2.0516 -0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3618 -0.8624 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -1.1381 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 0.8833 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -0.3221 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 2.2502 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.2683 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 1.1624 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -2.3467 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 0.2561 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -1.1022 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -2.2655 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 1.3801 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -0.6000 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 3.0119 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 1.8547 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 2.9589 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -0.6303 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -1.9576 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -1.0005 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 2.4822 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 1.3571 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 3.0855 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 2.1496 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -2.9556 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -2.7575 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 0.4521 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 -2.7500 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -2.9796 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -1.9318 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 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 10 1 0 0 0 0 7 12 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 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751996 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 42 7 30 28 44 12 49 36 48 15 40 23 22 8 6 47 20 10 26 32 34 41 46 43 4 19 21 31 5 25 11 45 39 16 29 3 13 35 24 14 2 27 17 37 38 9 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 10 -0.14 11 -0.29 13 0.71 14 -0.15 15 -0.3 16 -0.14 17 0.49 18 0.06 2 -0.57 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 0.28 5 0.14 7 0.14 8 0.14 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 5 1 4 5 9 13 rings 7 4 5 6 7 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 7 > <PUBCHEM_CONFORMER_ID> 07DA603C00000001 > <PUBCHEM_MMFF94_ENERGY> 54.0871 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.334 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410852179116123715 10618630 7 18408609149309152068 11132069 177 18411137987408919801 11759241 127 18409168818398196092 11769659 78 18272650181817593665 11806522 49 18339078319175951569 12839892 36 18269819974738216826 13583140 156 16845562098154760537 14181834 199 17677625335009418452 14289901 80 17418086624494996107 15196674 1 18410293648357054265 15309172 13 12319738059637573273 16945 1 18270127953298136736 17357779 13 18261659433321276653 1813 80 17895489054442969461 18186145 218 17749384892913878243 19141452 34 18341335505247988513 200 152 18131625686261657705 20281475 54 18411428284285464028 20645477 70 18193266615076818207 21267235 1 18340778099543744179 21339142 126 18114460046484053733 21501502 16 18410300236958575768 221490 88 18337679735900763643 22213442 358 18413669123553444145 23402539 116 18260542312485686162 23419403 2 18127100139288861321 23557571 272 18199752453511312964 23559900 14 18196933275944413954 2748010 2 18044111265255982760 3286 77 18201433722559523704 34934 24 18263922146794495209 5104073 3 18413671326650121856 7364860 26 18125722528697240625 76465 3 18260819376594476058 81228 2 18116164280743163728 9709674 26 18411707568976832690 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 7.26 2.52 1.04 0.77 0.07 -0.25 -3.92 0.59 -0.65 -0.51 -0.17 0.08 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.061 > <PUBCHEM_SHAPE_VOLUME> 198.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030190: 8-Epixanthatin
