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Showing structure for CHEM045901: Imolamine
27501 -OEChem-10101916443D 39 40 0 0 0 0 0 0 0999 V2000 1.2193 3.3090 -0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 -0.6904 0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 1.4779 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 2.1640 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 3.6495 0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 0.2080 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 0.6130 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -1.9004 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 -1.0332 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 1.1138 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -2.8186 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 0.2130 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 2.8374 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 -0.2380 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -0.7335 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -1.0326 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -2.0163 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -2.3154 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -2.8072 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 1.1372 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -0.2547 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -0.2327 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 1.1227 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -2.4451 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -1.6726 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 -1.6196 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -1.6265 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -2.2760 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 -3.3423 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -3.5931 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 0.8995 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 0.7500 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 -0.0726 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -0.1260 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -0.6595 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -2.3994 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -2.9315 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 4.6054 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -3.8061 -0.2857 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 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 5 13 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 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 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27501 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 19 15 13 25 18 14 6 21 24 10 23 22 17 9 16 7 1 12 11 4 26 5 20 2 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.09 10 0.41 13 0.65 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 3 -0.47 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.51 5 -0.85 6 0.27 7 0.37 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 cation 1 5 donor 3 3 4 10 cation 3 3 5 13 cation 5 1 3 4 10 13 rings 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00006B6D00000003 > <PUBCHEM_MMFF94_ENERGY> 55.8944 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.765 > <PUBCHEM_SHAPE_FINGERPRINT> 11265709 11 18339077077777448120 11322862 65 17476086721895882660 116883 192 18270113488038382853 12363563 72 18340770347127982991 12553582 1 18267320758389228610 12707595 3 18408893953033736359 12788726 201 18195807371114791809 13004483 165 18123447420074921202 13083527 12 18339906161532980208 14848160 33 18411417349599863599 15163728 17 16372437962993964020 16752209 62 17901099724935385201 19591789 44 17402057089539966866 20028762 73 17912091543327647705 20600515 1 17900783194367325841 20626108 58 17986362638512608367 20642791 13 18126550237424563928 20645477 70 18268145547229991415 21452121 199 18411689989670032296 21524375 3 17401775618858204032 23184049 29 18265900163928303400 23419403 2 17829004885184107900 23526113 38 18335971073883896771 23557571 272 18126848188650059642 23559900 14 18335973238346928072 23728640 28 17470456131651265594 238 59 17836625789196606359 257057 1 18339638936904368640 3060560 45 17833833050667562053 314173 41 18408328782608480019 621550 34 17686342379870530699 6338986 31 18341046320150795340 7399639 24 17543907262736277113 81228 2 18124880062155819801 9709674 26 18335695104997510183 > <PUBCHEM_SHAPE_MULTIPOLES> 365.22 6.59 4.22 1.28 4.15 2.81 0.16 -5.67 1.15 -0.64 -0.79 0.44 -0.66 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 752.624 > <PUBCHEM_SHAPE_VOLUME> 211.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045901: Imolamine
