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Showing structure for CHEM043322: 2,4,6-tri(propan-2-yl)aniline
519871 -OEChem-10101915013D 41 41 0 0 0 0 0 0 0999 V2000 -1.1700 2.5331 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 0.1165 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 1.0654 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -1.3333 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 0.2642 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 2.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 1.2325 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -2.7051 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.1663 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -0.2175 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -0.3232 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -0.3255 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 2.3092 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 2.3106 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -3.0015 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 -3.0008 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 1.3120 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.1868 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -3.4357 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 -2.0402 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -0.3511 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 0.1167 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 -0.1154 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 -1.4094 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -1.4114 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6746 -0.1193 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 0.1154 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 1.4658 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 3.2299 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 2.3001 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 2.3056 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 3.2301 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 1.4661 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 -2.3709 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 -4.0467 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -2.8267 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -2.8252 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -4.0461 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -2.3703 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 3.3248 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 2.7119 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 519871 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.9 10 -0.15 2 -0.14 20 0.15 21 0.15 3 -0.14 4 -0.14 40 0.4 41 0.4 5 0.14 6 0.14 7 0.1 8 0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 3 5 11 12 hydrophobe 3 6 13 14 hydrophobe 3 8 15 16 hydrophobe 6 2 3 4 7 9 10 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> 0007EEBF00000001 > <PUBCHEM_MMFF94_ENERGY> 57.9912 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18337950189991197806 11578080 2 17024860460218777934 11680986 33 18194394490210077297 12553582 1 18122631539793077899 12759256 9 18340478976673092727 13083527 12 18122589874045950411 13140716 1 18338799047385829138 14022347 108 17329449250194007899 14022349 108 18410562986225652834 14178342 30 18268717293344649721 14181834 199 18337091406964543367 14817 1 14688294003732777558 15309172 13 18192715776604299401 15502708 68 18338793523920619216 16945 1 18410573968087730439 18186145 218 18056768838746697573 193761 8 18266740169079099045 19591789 44 18121513598180832570 19868273 325 17834678188588437407 20028762 73 17264144233925740743 20510252 161 16539315919339746354 20645476 183 17534904396713505028 20645477 70 18411130334531702503 21041028 32 18053401902282356913 21524375 3 18195241354581023238 21650355 55 17541645128593526746 21731228 192 18123467438901215912 23114952 82 18114451267686822621 2334 1 18050568744179917774 23388829 49 18269254816537933162 23419403 2 17610017280087923838 23557571 272 17621035361751533230 257057 1 17904182746654484666 2748010 2 18122073253804322846 3071541 236 17689702478176685120 3071541 250 18196672703914052734 3071541 37 18335699477010005805 352729 6 18049445038959132921 43471831 8 18337389464857203107 458136 41 18193016978244221369 58807428 26 18267009738669768304 633830 44 17986968533754474797 7364860 26 18343018861312272358 81228 2 17186440144755578234 81539 233 18188766270723382727 > <PUBCHEM_SHAPE_MULTIPOLES> 324.29 4.79 3.91 1.22 4.3 2.02 0 -1.37 0 -4.26 0 -0.16 0.2 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 654.794 > <PUBCHEM_SHAPE_VOLUME> 193.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043322: 2,4,6-tri(propan-2-yl)aniline
