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Showing structure for CHEM043701: 4-methoxyazobenzene
16966 -OEChem-10101915143D 28 29 0 0 0 0 0 0 0999 V2000 5.0151 0.2754 0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 0.0814 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 0.0174 0.5096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 0.1303 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 0.2277 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -1.0517 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.3607 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -1.0029 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 1.4095 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 -0.0310 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -1.2615 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 1.1510 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -1.3101 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 1.1023 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 -0.1282 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 -0.9704 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -2.0142 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 2.2860 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 -1.9582 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 2.3711 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -2.1880 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 2.1147 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 -2.2681 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1387 2.0225 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2767 -0.1659 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -1.5058 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 -1.5833 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -0.7446 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16966 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.18 4 0.18 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000424600000001 > <PUBCHEM_MMFF94_ENERGY> 52.2532 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18412547617245327089 12107183 9 17689998933893725825 12236239 1 18060418023402175038 12507557 5 18130787871386772241 13167823 11 18409728486659194067 13675066 3 17988921180584543660 15196674 1 18410575119102172424 15788980 27 18408325496820932667 17834072 33 18410294743800529076 18186145 218 17095519638775099497 19050596 39 18413112783654950537 19489759 90 18343862204200757321 200 152 18202281416175545249 20279233 1 18408895031138722659 20645477 56 18334576798919803565 20645477 70 18271247118828505070 21267235 1 18411145748541534515 21709351 56 18408879650649755253 23402539 116 18412538812984356957 23402655 69 18413110562835098797 23559900 14 18412822482219701547 26918003 58 18413951689246119731 2916195 48 8358244918339320662 351380 180 18410291423658894945 3545911 37 18412265025914592897 42 15 18408887338662242101 4214541 1 18410293601592494213 42788 4 18410855464438959848 4463277 17 18409450289496702972 5104073 3 18411141376243690105 542803 24 17168147840339612413 559249 180 18335978688523445403 67856867 119 18338516468471031020 69090 78 18410292527871873167 7495541 125 17203042014594864203 77779 3 18410858776212205437 9709674 26 18411991273284422999 9971528 1 17822009843615857948 9981440 41 17179690771228368841 > <PUBCHEM_SHAPE_MULTIPOLES> 313.44 12.57 1.45 0.67 1.48 0.07 -0.01 -1.72 0.97 -0.17 -0.01 0 -0.01 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 670.391 > <PUBCHEM_SHAPE_VOLUME> 173.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043701: 4-methoxyazobenzene
