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Showing structure for CHEM011930: Pyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propyl-
118703 -OEChem-10091913103D 44 45 0 1 0 0 0 0 0999 V2000 -0.3067 0.2129 -0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -1.0887 -0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9136 -0.9545 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -1.6018 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 0.2402 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -2.2292 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 1.4709 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -0.6247 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.3966 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 0.1886 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 2.7578 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -2.7578 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -1.1441 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 1.2683 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 -0.9148 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 3.3305 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 1.2452 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.9378 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 0.1423 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -1.8234 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -2.5868 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -1.7511 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 0.3027 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -2.0520 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.9990 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 0.3506 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.4638 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 2.3063 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 2.6262 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 3.4944 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 -3.6723 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -2.0310 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -2.9994 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -2.1014 3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -0.4321 4.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -1.2851 3.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 2.1331 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.7690 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 4.2768 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 2.6467 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 3.5261 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 2.0827 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -1.7939 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 0.1241 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118703 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 5 6 7 8 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 0.1 11 0.14 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.51 23 0.15 28 0.15 3 -0.28 37 0.15 38 0.15 42 0.15 43 0.15 44 0.15 5 -0.15 6 0.14 7 -0.14 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 6 1 2 3 5 7 9 rings 6 10 14 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001CFAF00000002 > <PUBCHEM_MMFF94_ENERGY> 48.8275 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 14207799571057577012 10906281 52 18189355549301420188 12716301 132 16589451862707053624 12788726 201 17616267887981427318 13009979 54 17559408950099445483 13149001 5 17678770931921162126 13294875 104 17531239548258707402 13380535 76 18118400876514909516 13583140 156 17461460031336296457 14115302 16 17560802066018798967 14178342 30 17022901289849694425 14787075 74 17393889883215400659 14817 1 16519918863531206226 15442244 35 18198912413605893837 15536298 74 18342177756328602549 15852999 172 17897446322658511004 16945 1 18409175419419901996 18186145 218 17894353263458416191 19591789 44 15676909528465139156 20511035 2 17898862511284311476 20600515 1 17763995014134371585 20602899 9 17556599947526075876 20645477 70 18409160013883973055 20671657 53 18057053397562473494 21452121 99 16734135459771847138 21524375 3 18045488979058992612 22112679 90 17611458636467756450 221490 88 18338528507485719647 2255824 54 18409169891739294758 23352939 185 17844538708357345286 23419403 2 17683008475440832026 23526113 38 18188505579251698802 23558518 356 17679591309160351787 23559900 14 18201992188872640327 266924 78 17840628981920620750 2748010 2 17896905315434483650 298252 57 17980192307995356040 4340502 62 17677326242941704131 474 4 18116433824337818445 497634 4 16626036742787141710 5104073 3 18409733971965285025 59755656 215 18335977631840308164 633830 44 17822304452655001869 6992083 37 17554348928726590113 7364860 26 18343302569846206572 7832392 63 18124035633067993885 81228 2 17542249873559026686 84936 182 18130227167669896896 9709674 26 18412269449694465735 9981440 41 17979073013796246488 > <PUBCHEM_SHAPE_MULTIPOLES> 386.03 6.41 3.11 2.12 7.17 1.41 -2.89 1.1 2.41 -4.15 0.56 -1.07 -1.6 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 794.259 > <PUBCHEM_SHAPE_VOLUME> 221.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011930: Pyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propyl-
