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Showing structure for CHEM018774: Esaprazole
68835 -OEChem-10091913403D 39 40 0 0 0 0 0 0 0999 V2000 -0.2161 0.7315 -1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 0.7133 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 0.5847 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 -1.1149 0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 0.4566 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 1.1277 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -1.0481 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.4373 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -1.7349 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -1.0564 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -0.8687 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 0.9159 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 1.1301 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 0.8301 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 -1.4391 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 0.3348 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 0.8999 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 2.1840 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 1.1029 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -1.2014 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -1.5311 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 0.5872 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 0.9002 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -2.7873 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -1.7238 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.2031 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -1.5299 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 0.7664 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -1.3618 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -1.1508 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 2.0049 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 0.5372 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 2.2209 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.7147 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -1.0634 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -2.5290 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4751 0.5490 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 0.8197 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 -1.4579 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68835 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 8 11 5 16 10 7 12 20 13 15 9 19 18 17 6 3 14 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 11 0.27 12 0.27 13 0.33 14 0.57 15 0.27 16 0.27 2 -0.73 28 0.37 3 -0.81 39 0.36 4 -0.9 5 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 6 3 4 11 12 15 16 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00010CE300000001 > <PUBCHEM_MMFF94_ENERGY> 15.9411 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 9655581777327283891 11543360 7 10665239154227730801 12251169 10 17846498157719954269 12363563 72 16805325470341954364 13167823 11 18410294709266671923 13583140 156 17988062427243059928 13675066 3 18260555515352447049 14123260 362 11023820708272585291 1420 369 18186519890900176642 14252887 29 17989497307407990942 14289901 80 18412549803468304208 14341114 328 18202281429055185682 15375358 24 17489592246943133493 1813 80 17603874385637545149 19050596 39 18272086097929470304 19862831 5 12757151260077972364 200 152 16515678935919331148 20281475 54 18334015016279270709 20432913 95 18187085048376779624 204376 136 14476961190252858285 20645477 70 16805329911353943120 20671657 53 16153428358943790669 21065199 12 17988644060398716224 21501925 9 18409445895117314188 21503847 285 12031793569504911058 21652331 79 11312060949943434507 22079108 93 12895068548711209783 22485316 2 18410575089190291209 22646028 1 18334014994936283409 22646028 28 18259984868400899962 22854114 59 15482674576126824013 23402539 116 17313096441039124637 23559900 14 17773896236775346844 251288 83 18408601461945439722 26918003 58 18342453720820067729 31174 14 18261385668328151364 32948 21 12468626223178294654 42 15 18410857646282398313 4990 188 11818990773155004856 5104073 3 18343026583858695763 522135 26 10447931659456341912 5281201 14 11169909468233348346 5374978 207 18060702775243922856 573450 72 18341894078413425145 581208 293 18259988184521613340 5924683 9 17632286922147326863 76465 3 17459456785310506938 9882013 296 17775282789636226078 > <PUBCHEM_SHAPE_MULTIPOLES> 308.46 10.43 1.57 1.15 3.03 0.43 -0.15 2.15 3.18 -0.17 0.04 -0.5 -0.08 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 613.469 > <PUBCHEM_SHAPE_VOLUME> 181 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018774: Esaprazole
