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Showing structure for CHEM016106: Disperse Blue 1
17190 -OEChem-10091911163D 32 34 0 0 0 0 0 0 0999 V2000 -0.0001 -2.6715 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.6714 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -2.8077 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -2.8077 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 2.8079 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 2.8080 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.6982 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 0.6981 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 0.6982 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4475 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.4474 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -1.3965 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -1.3964 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 1.3964 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 1.3965 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -0.6967 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 -0.6967 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 0.6967 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.6968 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -1.2234 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.2234 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 1.2235 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 1.2237 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 -3.3783 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -3.2570 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -3.2572 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -3.3781 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 3.3783 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 3.2570 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 3.2575 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 3.3781 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17190 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 0.09 11 0.4 12 0.4 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.9 30 0.4 31 0.4 32 0.4 4 -0.9 5 -0.9 6 -0.9 7 0.09 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 7 8 9 10 11 12 rings 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 48 > <PUBCHEM_CONFORMER_ID> 0000432600000001 > <PUBCHEM_MMFF94_ENERGY> 115.0947 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.014 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15744725194754905705 10608611 8 18410572889934985537 10616163 171 18411703226543142503 10863032 1 18412262835011721577 10967382 1 18338516339595047142 1100329 8 16393243587280665865 11132069 177 18411131459063852720 11578080 2 17202184404225819443 13140716 1 18410575041713406377 14178342 30 18338783572877040080 14223421 5 18410575127612751879 14790565 3 17399817371886711701 15196674 1 18410575084663078912 15442244 35 18266739082573432714 15536298 74 18343019991136500098 16945 1 18410575088958046214 17492 89 18410292510328793251 18186145 218 18200883889404179320 19591789 44 18410858762958350214 20510252 161 18198627833167407145 20905425 154 18341899627105028638 21267235 1 18410583885051477667 21501502 16 18410575088963320964 221490 88 18337117864253256258 2334 1 18410855494487900167 23366157 5 18113618989261520662 23402539 116 18342166804336187894 23463225 33 18409449163297230580 23559900 14 18341608205643462704 238 59 16888316419154962541 2748010 2 18410855464423129207 335352 9 17978510823613530549 34934 24 18410847763547007722 350125 39 18410016537093717329 5104073 3 18410856598294496216 58051976 378 18412823616228347660 7097593 13 17898272927801383858 7364860 26 18413107264727366272 7832392 63 18339642231138776018 8809292 202 18334016128839564587 9709674 26 18412548703782661462 > <PUBCHEM_SHAPE_MULTIPOLES> 379.93 6.32 3.3 0.59 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 864.368 > <PUBCHEM_SHAPE_VOLUME> 195 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016106: Disperse Blue 1
