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Showing structure for CHEM042631: tris[2-(2-hydroxyethoxy)ethyl]azanium
20364236 -OEChem-10101914383D 47 46 0 0 0 0 0 0 0999 V2000 -0.2905 -0.9867 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -0.7504 1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 1.4391 0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 0.8780 -1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 -0.0957 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 2.9678 -0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -1.3884 0.2354 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6736 -2.0622 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -2.3104 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -0.7667 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -2.2538 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -1.4897 2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.5498 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 -1.1177 -2.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 0.0360 2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 2.6898 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 0.2611 -2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 0.8169 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 3.5832 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.6221 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -3.0131 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 -1.4188 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -2.9188 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 -2.9725 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -1.4770 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -0.5836 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -2.8961 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -2.7410 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -2.1717 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -0.8092 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 0.4197 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 0.9906 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -1.6164 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -1.7159 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 -0.6299 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 0.7281 3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 3.1622 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 2.5228 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 0.8931 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 0.1951 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 1.4203 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 1.4689 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 3.7132 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 4.5609 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 1.7592 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 0.4344 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 3.5591 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 45 1 0 0 0 0 5 18 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 20364236 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 9 2 10 11 7 3 4 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.56 10 0.5 11 0.28 12 0.28 13 0.28 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.45 3 -0.56 4 -0.68 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.96 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor > <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> 1 > <PUBCHEM_CONFORMER_ID> 0136BBCC00000001 > <PUBCHEM_MMFF94_ENERGY> 31.8345 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.838 > <PUBCHEM_SHAPE_FINGERPRINT> 11112662 9 16188110443471349883 14142880 1 17038104481222787536 14817 1 7941047707399971689 18721546 61 17402314980993952798 21860390 5 18195554560971568681 22889148 1 15694942013229571250 2306618 200 16462473912249814336 23419403 2 17314785205506744058 238 59 17970883743559509773 2803657 2 17631434821371852905 35225 105 16898810630502868981 3524813 1 17313107414838548937 > <PUBCHEM_SHAPE_MULTIPOLES> 350.81 4.11 3.56 3.2 0.95 2.64 -0.16 1.09 -0.39 -2.1 1.13 3.1 -1.15 -0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 643.706 > <PUBCHEM_SHAPE_VOLUME> 222.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042631: tris[2-(2-hydroxyethoxy)ethyl]azanium
