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Showing structure for CHEM015713: Azoic CC5
66572 -OEChem-10091910593D 47 51 0 0 0 0 0 0 0999 V2000 -0.8256 2.6276 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 0.2859 -1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5205 -0.3135 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 1.2714 0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 0.0528 0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.2517 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -0.9332 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 0.2747 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -0.5951 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 0.7872 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.9588 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -2.1489 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -2.1483 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 1.4778 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -0.9521 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 -1.3416 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 0.2449 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 1.4659 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 1.4546 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 -0.6782 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 0.7053 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 0.2059 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.0413 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 0.0187 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 -0.1895 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5728 -0.0725 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3726 -0.2808 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1667 -0.2223 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2718 -0.2485 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 2.2481 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -3.0884 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -3.1006 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 2.4299 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -1.8886 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 -2.4212 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 2.5434 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -1.2501 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 1.2019 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -0.0026 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 2.4670 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 0.1332 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 -0.2359 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1307 -0.0201 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8294 -0.3978 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0400 -1.0889 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1494 0.7194 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3292 -0.3371 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 40 1 0 0 0 0 2 22 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66572 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.53 10 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 0.03 40 0.45 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 5 4 6 7 9 10 rings 6 23 24 25 26 27 28 rings 6 6 7 8 11 12 13 rings 6 8 11 14 15 17 19 rings 6 9 10 16 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 19 > <PUBCHEM_CONFORMER_ID> 0001040C00000002 > <PUBCHEM_MMFF94_ENERGY> 99.7299 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.022 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113898290910998024 10050765 1 18123749742975458316 10100884 174 18126278891105468023 10162869 55 18271237314166767431 10165383 225 18131631210528558378 10299344 5 17704352173510387574 106641 1 18060701706503915123 10674148 151 15791729707579449925 11315181 36 17632578267422879595 11456790 92 18131344190786038282 11719270 70 17749111080148781218 12089408 11 17060339613509734171 12236239 1 17418093212980122142 12516196 113 18410014325839401757 12643181 29 17022905675290995915 12741549 16 17967246503746289781 12838862 33 18113888378068794579 13540713 4 18123189000630005028 13685833 64 18259987072162019925 13885169 127 17821726109887217581 14028597 1 17561086861137326234 14040221 8 16443066063003129471 14251764 18 17703790327268479273 14251764 46 16559031597334316572 14849402 71 17917427695983731792 15183329 4 8070028856685514376 15247644 1 16225768528319377403 15419008 47 17603859009755541261 15419008 91 16950828310558879308 15461852 350 15985095311645608253 15510794 2 17895189978584849234 15728490 51 18060416954514975087 1577012 14 16702020851365326119 15840311 113 17703790357887690896 16120349 18 18272366507517324049 19841028 212 17458618952617585610 20105231 36 18341337696114638590 21267235 1 18411419472056882766 21344244 246 11747202550992908512 21521721 280 18272929462530155624 21623969 137 18407761421570482950 21781051 124 18042141946111989162 21792934 111 18334571356331459524 21792961 116 17968365758741710068 22224240 67 18342175578785795730 23559900 14 7853273329689263358 23576562 1 10735573809407969403 249057 3 10737291250881508889 2747138 104 18334866013005328768 3004659 81 13767931238498325055 3092352 35 16630525137538687566 3178227 256 18410574003048823232 4093350 32 16917074326442395870 4340502 62 17530681005416868562 5028188 123 17346036792402183508 5104073 3 18264488373913419768 5283156 175 14056998317308026841 5758199 1 17918274259764949518 59682541 35 18410575114859745314 6126387 218 18409730635129162337 6691757 9 16415199014666671959 9663363 56 18040711472635296581 > <PUBCHEM_SHAPE_MULTIPOLES> 569.24 26.08 1.64 1.13 22.09 0.06 -0.16 -1.62 -7.67 -2.52 0.19 1.84 -0.01 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1293.389 > <PUBCHEM_SHAPE_VOLUME> 299.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015713: Azoic CC5
