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Showing structure for CHEM018793: Rolicyclidine
62436 -OEChem-03112018263D 40 42 0 0 0 0 0 0 0999 V2000 -0.9463 0.9336 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -0.4577 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -1.1048 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.1786 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -1.1618 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -1.2500 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 1.6436 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 1.6967 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -1.8762 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -0.5228 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 3.1042 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 3.1396 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -0.5148 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -0.5890 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -0.5738 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -0.6479 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -0.6403 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -0.6241 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -2.1367 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -2.2102 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -0.7356 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 -0.1498 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.6897 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 -1.8397 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -0.2464 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 1.4093 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 1.5508 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.6205 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 1.5068 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -2.9339 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -1.8450 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 3.4575 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 3.7501 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 3.8017 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 3.5139 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.4712 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -0.5926 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -0.5693 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -0.6982 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 -0.6860 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62436 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.81 10 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 0.41 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 7 0.27 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 5 1 7 8 11 12 rings 6 10 13 14 15 16 17 rings 6 2 3 4 5 6 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000F3E400000001 > <PUBCHEM_MMFF94_ENERGY> 51.2203 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17401762424666137645 12138202 97 17983848991595667332 12403814 3 18131347531701004634 12423570 1 11013954026116982311 13538477 17 17968663692196615888 13681431 1 18194120947958529333 13764800 53 18127692634548645456 14181834 199 17910943970350463535 14614273 12 18267584598208759110 14617773 55 17822295630633874594 14817 1 7913071420110596521 15906896 17 18045785593842485033 16945 1 18266177236394892901 17357779 13 18058710477728776013 17844478 74 17917996066238055706 1813 80 18270689778086333583 18186145 218 11530749414624711226 19868273 325 18412825793565652974 200 152 17458343061330246354 20097449 115 18337390555884469169 20361792 2 18339922726752556839 20510252 161 18335420145306430338 20600515 1 18337397144248380162 20711985 344 18337952285829756139 21041028 32 18339090397009298257 21296965 67 18337952393436209471 21330990 113 17844826797219532299 21524375 3 17617658752509274888 22112679 90 18194994956612911437 23402539 116 18410012148096096286 23419403 2 17904159897481516733 23557571 272 18341890780010416804 23559900 14 17895735367123678034 25 1 11891593686184550802 2748010 2 18198035131965002537 298252 57 13395255934039656417 3250762 1 17695083101604990887 430814 3 17539983775208564144 576247 118 18338234967797739499 5845 1 18131068259615268537 6049 1 17845936234901792746 6442390 28 17624433977815080417 6786 2 17119205051603646657 68419 9 17751091214722181822 6992083 37 17845939644736957087 7364860 26 17838058469842487047 81228 2 18338521828663640817 9981440 41 17125878099927234394 > <PUBCHEM_SHAPE_MULTIPOLES> 344.87 4.77 2.82 1.57 2.84 3.48 0 -3.56 0.05 -1.92 -0.08 0 -0.15 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 732.168 > <PUBCHEM_SHAPE_VOLUME> 192.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018793: Rolicyclidine
