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Showing structure for CHEM043859: Bisnortilidin
162740 -OEChem-10101915203D 37 38 0 1 0 0 0 0 0999 V2000 0.3240 -1.9533 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -0.9791 -1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.8844 -0.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 0.4018 0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0698 1.6000 -0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0983 0.3690 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 0.2806 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 0.4548 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 1.7192 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -0.9067 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 1.1175 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 0.4262 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 0.5312 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 0.4742 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 0.5792 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 0.5508 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 -3.2519 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -4.2980 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 1.4496 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 -0.4695 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 1.2832 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -0.7609 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 0.5862 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 2.3262 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 1.2395 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 3.6389 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 3.0966 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 0.3634 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 0.5591 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 0.4511 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 0.6395 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 0.5881 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -3.3296 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -3.4031 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -5.3053 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -4.2203 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -4.1475 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 19 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 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162740 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 22 14 26 5 23 17 29 25 3 7 15 4 16 9 20 21 19 13 11 10 8 18 2 28 6 27 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 10 0.66 11 -0.29 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 2 -0.57 24 0.15 25 0.15 26 0.36 27 0.36 28 0.15 29 0.15 3 -0.99 30 0.15 31 0.15 32 0.15 4 0.2 5 0.41 7 0.14 8 -0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 3 donor 6 4 5 6 7 9 11 rings 6 8 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00027BB400000001 > <PUBCHEM_MMFF94_ENERGY> 42.5918 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408877438820984896 104564 63 17619638320110745263 11578080 2 17412434980178496649 11680611 10 17829032548967740826 12326174 3 18186802439586880881 12423570 1 14809005782047954200 12553582 1 17619357506923241831 13172582 1 18338229470313947240 14178342 30 18413109446681659315 14787075 74 16909711102891596621 14993402 34 18338226171910926340 15309172 13 18409445920649936033 15490181 8 18127419053537059204 15852999 172 18201720708079163910 15906896 17 17983007044614141758 16945 1 18266746787528295492 20645476 183 18266731566417393156 21452121 199 17682962085241111514 2255824 54 18270409273803860799 23419403 2 15731578788808211372 257057 1 17473258773852901055 2748010 2 18266200446266525630 3060560 45 18408603681947770461 3071541 236 18197203970020344826 3250762 1 17545865050110417160 4340502 62 18343025519255464371 5845 1 11978982900351053775 7364860 26 18198060279125017191 81228 2 17691391327884260594 8272917 22 18339083679727874381 > <PUBCHEM_SHAPE_MULTIPOLES> 353.71 4.8 3.41 1.41 2.79 5.39 0.18 -2.75 0.57 -1.25 -0.26 0.06 -0.15 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 743.837 > <PUBCHEM_SHAPE_VOLUME> 196 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043859: Bisnortilidin
