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Showing structure for CHEM013297: Benzenamine, 2-ethyl-N-(2-ethylphenyl)-
116649 -OEChem-09162600293D 36 37 0 0 0 0 0 0 0999 V2000 0.0002 -0.3359 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 0.2322 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 0.2300 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -0.4312 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -0.4311 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -1.7596 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -1.7596 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 1.4712 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 1.4712 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 0.1445 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.1446 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -2.9190 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -2.9190 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 2.0472 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 2.0470 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 1.3837 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 1.3837 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -1.3496 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -1.8383 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -1.8590 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -1.8383 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -1.8588 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 2.0006 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 2.0014 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 -0.3616 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -0.3615 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 -2.9016 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -3.8731 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -2.8843 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -2.9016 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -3.8731 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -2.8845 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 3.0093 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 3.0090 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 1.8312 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 1.8312 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 116649 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 19 22 21 3 20 4 18 9 17 10 1 12 11 15 14 13 16 7 8 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.6 10 -0.15 11 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.4 2 0.1 23 0.15 24 0.15 25 0.15 26 0.15 3 0.1 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.14 5 -0.14 6 0.14 7 0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 6 2 4 8 10 14 16 rings 6 3 5 9 11 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001C7A900000002 > <PUBCHEM_MMFF94_ENERGY> 58.1661 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18342172305999526229 10608611 8 18410854360616871812 10616163 171 18337111279788842506 1100329 8 16175942693378262194 11471102 20 18273493460039261660 12173636 292 18261951826479549453 12500047 106 18335699425333248093 12633257 1 18411982433803345634 12654215 9 18343299237315620324 12969540 114 18042664166916481869 13380535 21 18410859862469659680 13544592 145 18265904561843036871 14178342 30 18260824946845214378 14223421 5 18411421743034421978 14866123 147 15963150892351369034 15219456 202 18411982455267703540 15375358 24 18410852161609258625 15635459 17 18342464715999804918 17834074 16 18410579487004628770 17980427 23 17459470142432236812 18186145 218 18192430771148679613 19049666 15 18338237050751564888 200 152 17561077021040020861 20279233 1 18410857663446417121 20510252 161 18410575046678929617 20645477 56 18334014978120709877 20645477 70 17989208109985091470 221490 88 18340496633647650054 23402539 116 17822284751671663208 23557571 272 18335429022629245637 23559900 14 18409165481176899708 2748010 2 18410860974882059239 2871803 45 18197211657964754295 495365 180 17988063522396105153 5104073 3 18336549309435962809 6049 1 18338532883787965828 633830 44 18124020248975454229 69090 78 18410571782466328495 7364860 26 18340765932244149554 74978 22 18341051804839980107 77492 1 15841836637645730097 81228 2 18113906008940790347 8809292 202 18408326587832270802 9709674 26 18411702079913585535 9925002 15 16971673101301018372 > <PUBCHEM_SHAPE_MULTIPOLES> 344.87 7.28 3.02 0.94 0 1.94 0 -1.41 0 0 0 0 -0.03 1.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 725.965 > <PUBCHEM_SHAPE_VOLUME> 194.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013297: Benzenamine, 2-ethyl-N-(2-ethylphenyl)-
