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Showing structure for CHEM018343: Rimexolone
16051942 -OEChem-10091913223D 59 62 0 1 0 0 0 0 0999 V2000 -0.3060 -2.2178 -1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 -1.6939 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 0.0346 -0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 0.0381 1.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -0.1834 -0.1516 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8553 1.0512 -0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5254 0.8787 -0.6670 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0788 0.3598 0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2579 -0.3384 -0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7338 2.2157 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 1.8259 -0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0602 -1.3676 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -1.6219 0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7312 -0.5192 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3534 2.1695 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -0.5382 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 0.2887 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 2.0075 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 0.8295 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -0.4242 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 2.8687 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 -0.9375 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -1.6099 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 1.0025 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -1.4440 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 -0.1226 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -2.5519 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 1.2187 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 0.6976 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -0.0703 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 2.3356 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 3.1601 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 1.8549 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -1.1789 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 -2.2800 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -2.3710 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 2.9879 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 2.4732 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -0.4949 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 0.1466 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -1.5443 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 0.8985 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -0.7302 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 0.6444 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 1.8689 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 2.9367 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 3.0160 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 2.5799 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 3.8374 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -1.9922 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -0.8161 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 -0.3402 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -2.6135 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -1.5308 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0418 1.9748 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0309 -2.2715 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 -2.1491 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 -2.6725 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -3.5304 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 54 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16051942 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 13 0.28 14 0.28 18 0.14 19 -0.28 2 -0.43 20 0.66 23 -0.29 24 -0.14 25 -0.14 26 0.54 27 0.28 3 -0.57 4 -0.57 53 0.15 54 0.4 55 0.15 56 0.15 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 5 5 6 8 10 11 rings 6 14 19 23 24 25 26 rings 6 5 6 7 9 12 13 rings 6 7 9 14 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00F4EEE600000001 > <PUBCHEM_MMFF94_ENERGY> 103.6848 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.694 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18341622465346524054 11045977 3 18041000639835007635 11405975 8 18202559592253544794 11552529 35 17914332630928329007 11578080 2 17415551271525835978 11961588 58 12103558642089383039 12035758 1 18200581520102793898 12236239 1 18059854009024916687 12403259 226 18335695035882446572 12403259 415 18335134306268881244 12422481 6 18411985732807590577 12553582 1 18260819410648239437 12616971 3 18131066043485938415 12633257 1 17561081418843626947 12788726 201 17274560800632994296 13140716 1 18410854322099595537 13224815 77 18337380638768247797 13583140 156 17096622444405440821 13675066 3 18412538821051928465 14341114 176 18334017176690018585 14955137 171 18411989030862497336 15196674 1 18408882966501767693 15209289 33 18113336409929829347 15788980 27 14261348063704717422 16945 1 18261942007608985662 17349148 13 17846777403756149414 17492 89 18336820995961178610 1813 80 16805603707034747413 18186145 218 17894900850039460852 18608769 82 18115033021101958882 19591789 44 18335698330180124854 20261772 1 18411981386131862319 20739085 24 18335431187419857229 21033648 29 17987497273960749968 21267235 1 18261963963592734898 221490 88 18335699438545294928 22182313 1 18198626519002223991 23522609 53 18046943482503069276 23559900 14 18260824891105663068 2838139 119 15913050847143421745 335352 9 18337386024519996469 350125 39 18410297995064638600 4340502 62 15554454002639965967 465052 167 18260558822144936203 5104073 3 18341891947724628835 59755656 215 17967531225485822643 633830 44 18340760533132505654 7495541 125 18409450271995015360 9709674 26 18335133245701589650 > <PUBCHEM_SHAPE_MULTIPOLES> 532.17 11.51 2.61 1.41 3.1 0.48 0.01 -2.21 -4.18 -1.99 0.07 0.57 -0.14 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1144.793 > <PUBCHEM_SHAPE_VOLUME> 291.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018343: Rimexolone
