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Showing structure for CHEM064173: 1,2-Ethanediamine, N,N'-diethyl-N-[2-(ethylamino)ethyl]-
66931 -OEChem-09222605333D 38 37 0 0 0 0 0 0 0999 V2000 0.0036 1.1425 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -1.0057 -0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 -0.4415 -0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.0199 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 0.9991 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 2.4095 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.1236 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -0.3067 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 3.5879 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -0.9080 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 -1.6957 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -2.0847 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 -1.8402 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -0.0277 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -0.9394 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 1.0355 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 1.8022 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 2.4431 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 2.5830 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 0.1455 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 1.0281 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -0.3299 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -1.1794 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.0360 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -0.3989 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 3.7010 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 3.5160 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 4.5166 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -0.8930 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 0.0189 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -1.7398 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 -2.5476 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -3.0335 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -2.1207 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -2.0001 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 -1.0237 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 -1.8390 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 -2.7834 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66931 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 99 68 7 133 86 70 23 121 5 9 96 104 18 128 22 95 74 49 134 11 4 111 89 84 13 30 43 113 131 127 20 71 66 82 129 31 64 83 79 50 92 115 120 59 27 112 91 119 94 77 16 106 63 45 126 58 67 97 105 102 69 6 54 25 118 48 135 39 38 21 57 103 10 24 36 73 85 110 130 132 17 87 33 90 51 76 124 62 81 15 46 28 47 108 52 137 116 114 101 138 60 109 29 53 122 32 98 78 40 19 26 8 55 75 123 34 125 3 117 56 93 65 88 35 12 136 80 2 41 107 72 14 44 37 61 42 100 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.81 10 0.27 11 0.27 2 -0.9 24 0.36 25 0.36 3 -0.9 4 0.27 5 0.27 6 0.27 7 0.27 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 2 cation 1 2 donor 1 3 cation 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0001057300000001 > <PUBCHEM_MMFF94_ENERGY> -0.5719 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 9727635024694764882 11265709 11 18410579478625710409 12032990 46 18410572885813974630 12841375 25 18409728482332259925 13955234 65 17908709775919260169 14123255 352 9871749091757750235 14178000 15 18340770463413924753 14178000 29 18411418444457262727 14252887 29 18339636853855715160 15477762 27 18266177408256823313 17539 30 18265325114873259141 20374829 77 18335979792071545107 20388580 30 18260834833991785828 204376 136 9439406830559967111 20605781 2 8935002572709497443 20645477 70 18118676854455778947 20671657 53 18410861001042311425 20871998 22 18410851105042347489 20871999 31 18041274383496019597 21426921 1 18194121816069450140 23402539 116 18411416168119509478 23402655 69 11963386353807539699 23403322 49 18335137566201741291 23526113 38 18041281092161434001 23557571 272 17913491247198851404 3421961 26 18340204214582228593 4416823 128 18409166627621879367 7364860 26 18123470741805341337 77188 2 18411418435868055644 > <PUBCHEM_SHAPE_MULTIPOLES> 252.59 10.25 3.3 0.66 0.2 3.26 0 -13.3 -0.02 -0.12 0.05 0.01 0.01 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 451.36 > <PUBCHEM_SHAPE_VOLUME> 163.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064173: 1,2-Ethanediamine, N,N'-diethyl-N-[2-(ethylamino)ethyl]-
