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Showing structure for CHEM059876: 4-(Trifluoromethyl)-5,6-dihydrobenzo[H]quinazolin-2-amine
2823402 -OEChem-09182623253D 29 31 0 0 0 0 0 0 0999 V2000 -3.8289 0.9214 -0.9911 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 0.7421 1.1759 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 2.2452 0.1860 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -1.9373 -0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 -1.3268 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 -3.5741 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 1.8169 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 2.1034 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 0.3786 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 1.0628 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.2806 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.6275 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -0.0358 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 1.4187 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -1.2342 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 0.9495 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 0.4559 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -0.8675 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -2.2108 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 2.5136 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 2.0807 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 3.1014 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 2.1111 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 2.4469 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -2.2776 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 0.7366 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -1.6190 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -3.8313 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -4.2766 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 5 13 2 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2823402 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.34 10 -0.14 12 0.31 13 0.17 14 -0.15 15 -0.15 16 1.16 17 -0.15 18 -0.15 19 0.72 2 -0.34 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.34 4 -0.62 5 -0.62 6 -0.9 7 0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 5 acceptor 1 6 donor 4 4 5 6 19 cation 6 10 11 14 15 17 18 rings 6 4 5 9 12 13 19 rings 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 3 > <PUBCHEM_CONFORMER_ID> 002B14EA00000001 > <PUBCHEM_MMFF94_ENERGY> 55.3509 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.496 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18262229027889765330 10493431 412 18341901766320664377 10608611 8 18341329015367924400 10616163 171 18339928233338460726 10967382 1 18338234860634612062 11132069 177 18410004442940357664 11578080 2 17200788084377180507 12251169 10 18408887334562518544 12403814 3 17676201372904015589 12500047 106 18412256255406855664 12553582 1 17691688209167521054 13132413 78 18410294748227560148 13140716 1 18410292553498934240 13380535 76 18342457015075976958 13544592 145 18129392510101700398 13583140 156 17167858651802247689 14178342 30 18266162011189373290 14790565 3 18267595619095821657 14965852 173 18339641256191872754 15042514 8 18337678619441654515 15196674 1 18409729595198216516 15309172 13 18337958896021860025 15375462 189 17967808324032738026 15442244 35 18409445912518748874 15536298 74 18413670210591724016 16945 1 18411705361226083236 17804303 29 18341899610347236740 1813 80 17024031450712559422 18186145 218 18341900649418079676 193761 8 18122343746502204268 19591789 44 18122065295477973070 20261772 1 18338249244306039491 20510252 161 18272093807242805627 20739085 24 17976568038170817368 21267235 1 18337399330740362946 21478907 32 18123184877578126815 21501502 16 18192434284447427180 21524375 3 18334857182394351339 22094290 62 18409166610536968696 23184049 29 18123754424278924886 23184049 59 18335707100450498360 2334 1 18266178520674484478 23402539 116 18271514321496619500 23463225 33 18407760322496523084 23557571 272 18129673022842056766 23558518 356 17972316493067383314 23559900 14 18272369781273758040 2748010 2 17688868644778245486 3091708 16 8981578997811430531 335352 9 18338233757112879998 34934 24 18334568049744036160 350125 39 18265901426806969953 352729 6 18412832395078385351 5104073 3 18338231669911677522 54173680 148 18338799047259215154 57005193 9 18337100203336977632 69090 78 18410852148718939085 6992083 37 18260833721379101660 74978 22 18338514248109653780 7832392 63 18410291449824285516 90525 40 18271246118069288190 9709674 26 18343586261221448118 > <PUBCHEM_SHAPE_MULTIPOLES> 354.25 7.05 2.78 0.71 2.58 1.51 -0.02 -1.3 -0.45 -1.54 0.21 -0.24 -0.11 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 789.276 > <PUBCHEM_SHAPE_VOLUME> 189.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059876: 4-(Trifluoromethyl)-5,6-dihydrobenzo[H]quinazolin-2-amine
