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Showing structure for CHEM004540: Diethatyl ethyl
38090 -OEChem-10091907443D 43 43 0 0 0 0 0 0 0999 V2000 -1.5095 -4.0196 -1.1099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 0.5253 0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -2.7397 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -0.6005 -0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.5097 0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 0.3522 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 0.9752 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 0.4699 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 0.8272 -2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -0.2270 2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 1.7945 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 1.2890 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 0.0774 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 1.9513 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -1.8967 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 1.8738 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 0.6074 3.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -0.0436 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -2.2808 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 0.4501 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 1.1246 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 0.9235 -3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -0.1792 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -0.4467 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -1.2067 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 2.3189 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 1.4227 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 1.1358 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.4688 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 2.5900 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 2.8538 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 1.6246 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 2.0011 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 0.8356 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 0.0680 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 1.5594 3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -1.7646 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -2.0875 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 -0.6007 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 0.9565 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8096 0.6406 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 2.1718 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6582 1.0855 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38090 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 69 28 7 54 67 55 74 61 46 56 51 58 41 17 6 39 10 73 72 57 4 68 22 49 63 50 45 52 30 38 26 59 11 48 37 12 23 21 62 20 71 29 18 2 13 24 47 14 36 43 33 8 9 27 70 35 64 5 32 66 65 3 15 16 42 34 44 60 19 31 53 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.29 10 0.14 11 -0.15 12 -0.15 13 0.36 14 -0.15 15 0.57 18 0.66 19 0.35 2 -0.43 20 0.28 26 0.15 27 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.48 6 0.12 7 -0.14 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 16 hydrophobe 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 6 6 7 8 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 000094CA00000001 > <PUBCHEM_MMFF94_ENERGY> 75.7185 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 17458912526363940453 11582403 64 16954464258394188349 13004483 165 17836635697464774390 13083527 12 17606991604798657731 13140716 1 16951716720628903353 13214271 11 17530683208249553976 13994607 96 17417535838242729136 14142880 1 18336252526784358454 14713325 29 15267352824745317753 14787075 74 17703781574715856851 14817 1 16589456102093189683 16945 1 17622996903501115623 17492 54 17389902834767173871 17980427 23 17676496038300396517 19765921 60 17773576253190223673 20511035 2 17604735359472619197 20600515 1 17483972844782724247 21756936 100 17275118210257405970 22112679 90 17903942275904564087 23227448 37 18271239551354643936 23402539 116 17240481416650307217 23419403 2 17758146724765948531 23493267 7 16486403266994813349 23559900 14 16808148887132018346 27216 239 18186236234138244752 2748010 2 17898586271361148679 283562 15 18124864905528137442 3729539 64 17908160780552597318 4340502 62 17987256473183759491 59755656 520 18060147517597995154 633830 44 17559406746691694553 81228 2 18194688304617396722 84936 31 17981061725451070511 9925002 15 18048325732148888887 > <PUBCHEM_SHAPE_MULTIPOLES> 411.45 6.64 3.03 2.39 12.35 4.15 -1.24 -3.89 -1.83 -2.35 1.65 -1.45 -1.01 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 828.034 > <PUBCHEM_SHAPE_VOLUME> 242.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004540: Diethatyl ethyl
