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Showing structure for CHEM045586: 1,3,5-triisopropyl-2,4-diaminobenzene
231851 -OEChem-10101916323D 43 43 0 0 0 0 0 0 0999 V2000 2.1536 1.6811 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -2.8449 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -0.5792 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -0.9309 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 1.3148 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -1.1304 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 0.8009 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -1.4451 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -1.8339 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 2.7885 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 0.4490 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -0.7291 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -0.7309 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -1.6612 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -1.6608 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 3.2567 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 3.2553 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -2.2215 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -2.8884 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 3.3737 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 0.8493 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 0.2897 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 -1.3716 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -0.8993 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 0.3177 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -1.0030 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -1.2944 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -0.6659 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -1.8084 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 -2.3957 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -1.8109 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -2.3939 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 -0.6647 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 2.9591 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 4.3484 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 2.8391 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 2.8389 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 4.3470 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 2.9548 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 1.3772 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 2.6609 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 -3.4788 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -3.2552 -0.4193 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 8 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 231851 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.9 10 0.14 11 -0.15 2 -0.9 21 0.15 3 -0.14 4 -0.14 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.14 6 0.14 7 0.1 8 0.1 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 3 10 16 17 hydrophobe 3 6 12 13 hydrophobe 3 9 14 15 hydrophobe 6 3 4 5 7 8 11 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> 000389AB00000001 > <PUBCHEM_MMFF94_ENERGY> 85.9963 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 16895955739760170429 104564 63 18339089189537892975 10967382 1 17978228584174864772 11206711 2 18409450245819075598 11578080 2 17416660562620182017 12553582 1 18410862100274884086 13132413 78 18269007551419171625 13140716 1 18410573993941995657 14022347 108 18263381307222444026 14178342 30 18194957449101125458 14181834 199 17834379499525034551 14817 1 14170963105543855689 15309172 13 17690288105447231192 16945 1 18266740186216276516 193761 8 18050567335357096935 19591789 44 17619925954270790919 20097449 115 18336548329856273539 20388701 513 18340472418410681562 20510252 161 18341609304933388792 20511035 2 17398410632045946827 20645476 183 17684946703987158110 20739085 24 18120685601642552345 21041028 32 18339941401676139195 21160774 45 18192436264512220925 21524375 3 17617939128058396521 22112679 90 18127157309766726257 2334 1 18338799047348762521 23402539 116 18270950345410323014 23419403 2 17617043326666725172 23526113 38 17679563795874218771 23530152 11 17619348706270878213 23557571 272 18342730806851755194 23558518 356 17831856855011174695 23559900 14 17768533790783937278 2748010 2 18338508746182636165 3071541 236 17974273344497115264 3091708 16 9207584694921257665 31174 14 17757002460048634859 458136 41 17037844979826141051 6992083 37 17988651851760035159 7364860 26 17693101077060265175 81228 2 18337954480684722953 > <PUBCHEM_SHAPE_MULTIPOLES> 339.89 4.8 3.9 1.18 2.25 3.04 0 -2.96 0 -2.84 0 -0.19 0.15 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 692.198 > <PUBCHEM_SHAPE_VOLUME> 200.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045586: 1,3,5-triisopropyl-2,4-diaminobenzene
