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Showing structure for CHEM010440: Silanetriamine, N,N',N''-tricyclohexyl-1-methyl-
85178 -OEChem-10091913093D 62 64 0 0 0 0 0 0 0999 V2000 -0.0125 0.0059 -0.2195 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -1.5671 0.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.0189 0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 0.5703 0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -2.7976 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 1.1321 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 1.6779 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 -2.8633 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -4.0122 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -0.1258 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 2.3907 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 3.0124 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 1.6005 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -4.1735 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -5.3208 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -0.0111 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 2.5023 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 4.1967 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 2.7865 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.0018 -2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -5.3857 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 1.2471 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 4.1174 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -2.8168 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 1.2400 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 1.5985 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -1.5777 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 0.9869 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 0.6109 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -2.0409 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -2.7732 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -3.9809 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -3.9933 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -0.2950 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 -1.0167 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 3.2854 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 2.3752 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 3.0842 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 3.1021 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 0.6674 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 1.5871 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -4.2185 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -4.2021 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -5.4166 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -6.1681 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 -0.8956 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 0.0057 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 2.6671 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 3.3757 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 5.1332 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 4.2183 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 2.7247 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 2.7364 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -0.4513 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -0.5728 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 1.0139 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -6.3034 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -5.4366 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 1.3329 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 1.1629 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 4.9422 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 4.2426 1.3514 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 4 1 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85178 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 34 43 4 38 3 30 28 5 11 7 6 9 2 20 18 42 32 16 19 15 12 8 31 26 40 17 37 23 35 39 29 21 13 41 33 44 22 25 27 10 24 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 1.12 2 -0.98 20 -0.08 27 0.36 28 0.36 29 0.36 3 -0.98 4 -0.98 5 0.27 6 0.27 7 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 5 8 9 14 15 21 rings 6 6 10 11 16 17 22 rings 6 7 12 13 18 19 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00014CBA00000001 > <PUBCHEM_MMFF94_ENERGY> -4.8325 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17765131157569597536 10411042 1 17690280404876493139 107951 10 18269846478764440900 1100329 8 18411417302587247338 11045515 52 17397273732695885893 11056379 131 17617107240649933548 11763715 3 17331144705397741670 12107183 9 18263628719578363280 12173636 292 18122902302873179444 12788726 201 17765417034930152942 13004483 165 17257083771515228027 13590594 115 17401496948648814153 138480 1 18050285873227890810 13955234 65 18338524032409047409 14251757 5 17472123459441088343 14790565 3 18338515356042229144 14866123 147 18122904502181206586 15042514 8 17617945076429871995 15230672 131 18335709390849573124 15664445 248 17912375225189646102 15705408 1 18266458711181531965 15927050 60 18340487871861872278 16087824 20 16753533782786858025 17980427 26 18341043038954219557 18785283 64 18336261241436506314 19319366 153 18271802454279494981 19930381 70 18193556666987317314 20101258 96 17331405272531144882 20600515 1 17049645513919751353 21049683 271 17973464121203246709 21120745 212 17038399150376344988 21524375 3 18130228267223780997 23366157 5 18338806589469810917 23558518 356 18198335354668938350 23559900 14 18121492467453166529 3091708 16 9261089129683229202 4409770 3 17688020229971649703 532947 4 18340212895164859790 59755656 520 18265610060331173164 6442390 28 18337674238274371237 6443956 14 18048318838367643382 7164475 11 17327743306506714012 7364860 26 18266179439955676425 77188 2 17762336916218314775 79837 15 18122625212836018680 9777508 108 17908138029540669432 9981440 41 18337110180699169641 > <PUBCHEM_SHAPE_MULTIPOLES> 476.6 8.57 8.46 0.89 9.48 11.15 -0.38 -11.28 0.64 -9.45 0.72 0.01 0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.069 > <PUBCHEM_SHAPE_VOLUME> 286.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010440: Silanetriamine, N,N',N''-tricyclohexyl-1-methyl-
