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Showing structure for CHEM008123: Nitralin
20848 -OEChem-10091909233D 42 42 0 0 0 0 0 0 0999 V2000 4.0988 0.1221 0.3055 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 1.4330 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -1.0788 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 3.4955 -0.0952 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3607 -3.5109 0.4095 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7455 2.3784 -0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -2.5233 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.0780 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 2.4182 -0.0458 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3427 -2.4790 0.3064 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.0312 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -0.0282 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -0.1888 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 0.3389 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 -0.3037 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 1.1969 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -1.2117 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 0.0629 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 1.2439 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -1.1649 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 0.3603 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -0.4685 -3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 0.0169 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 0.7157 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -0.9881 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 0.6821 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 -1.0779 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.3265 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 -0.3831 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 0.5887 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -1.1700 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 2.1908 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -2.0749 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -0.6215 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 1.0943 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 0.6278 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -1.3749 -3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 0.3883 -3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -0.5449 -4.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 0.8645 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 -0.9275 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 0.0534 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M CHG 4 4 -1 5 -1 9 1 10 1 M END > <PUBCHEM_COMPOUND_CID> 20848 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.2 10 0.91 11 0.1 12 0.37 13 0.37 16 0.13 17 0.13 18 -0.01 19 -0.15 2 -0.65 20 -0.15 23 0.11 3 -0.65 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.84 9 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 cation 6 11 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0000517000000001 > <PUBCHEM_MMFF94_ENERGY> 91.7126 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.079 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17982735173506259921 10967382 1 18409730642848548586 11578080 2 16302049148017380767 12173636 292 18409167701632683478 12236239 1 17918273160696043745 12553582 1 18410571795346033608 12714826 92 17385996312512824545 13140716 1 18265335191203489728 13911987 19 18260540147722079230 14178342 30 17763741396589914432 14289901 80 14996282505336179600 14790565 3 18265636366821666696 15209289 33 18343866636285279539 15309172 13 18408604751273333714 16752209 62 18264470824803602968 16945 1 18409160022257531840 19591789 44 18266750077837384226 19784866 170 18264503801383426761 20028762 73 18128266781952163123 20510252 161 18342175523462943736 2334 1 17904761433889993280 23402539 116 18342160173186004228 23419403 2 17676763283950423261 23493267 7 16878768405838691704 23558518 356 17398382036412412737 2748010 2 18048599226833549166 57100710 210 15864067676364756883 5845 1 11662214352472048677 633830 44 18201722881643865094 > <PUBCHEM_SHAPE_MULTIPOLES> 427.02 7.86 2.71 2.12 4.33 0.01 -2.38 1.1 2.97 -0.03 0.33 -2.75 -0.6 -0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 867.196 > <PUBCHEM_SHAPE_VOLUME> 250.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008123: Nitralin
