PC-Compounds ::= { { id { id cid 70689919 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 7, 16, 10, 37, 11, 38, 14, 23, 52, 7, 10, 12, 8, 11, 14, 10, 11, 13, 17, 29, 30, 18, 31, 32, 15, 16, 19, 20, 21, 33, 22, 34, 24, 35, 23, 36, 25, 26, 27, 28, 24, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 1886, 10, -3 }, { -28417, 10, -4 }, { -7306, 10, -4 }, { 18808, 10, -4 }, { 66131, 10, -4 }, { -4615, 10, -4 }, { 7052, 10, -4 }, { 622, 10, -3 }, { -17802, 10, -4 }, { -17023, 10, -4 }, { -6183, 10, -4 }, { -3893, 10, -4 }, { -31145, 10, -4 }, { 18641, 10, -4 }, { 31181, 10, -4 }, { 30561, 10, -4 }, { -612, 10, -3 }, { -38926, 10, -4 }, { 43487, 10, -4 }, { 42342, 10, -4 }, { -15597, 10, -4 }, { 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-2 }, { -19493, 10, -4 }, { 1596, 10, -4 }, { -11648, 10, -4 }, { 44787, 10, -4 }, { 52867, 10, -4 }, { -16172, 10, -4 }, { -23124, 10, -4 }, { 2481, 10, -3 }, { 25948, 10, -4 }, { -8645, 10, -4 }, { -24627, 10, -4 }, { 33025, 10, -4 }, { -21723, 10, -4 }, { -28788, 10, -4 }, { 18381, 10, -4 }, { 6056, 10, -4 }, { -33998, 10, -4 }, { -16705, 10, -4 }, { 53961, 10, -4 }, { 45694, 10, -4 }, { 3656, 10, -3 }, { 51556, 10, -4 }, { 63172, 10, -4 }, { 514, 10, -2 }, { -1598, 10, -3 }, { -6431, 10, -4 }, { -23703, 10, -4 }, { -25226, 10, -4 }, { -32052, 10, -4 }, { -14897, 10, -4 }, { 1726, 10, -3 } }, z { { 4308, 10, -4 }, { 1524, 10, -4 }, { -10396, 10, -4 }, { -857, 10, -3 }, { 8013, 10, -4 }, { 2853, 10, -4 }, { 1282, 10, -4 }, { -3156, 10, -4 }, { -4449, 10, -4 }, { -13, 10, -4 }, { -6038, 10, -4 }, { 7605, 10, -4 }, { -7504, 10, -4 }, { -4737, 10, -4 }, { -1447, 10, -4 }, { 2895, 10, -4 }, { -3464, 10, -4 }, { 4911, 10, -4 }, { -2638, 10, -4 }, { 6077, 10, -4 }, { -4253, 10, -4 }, { 6463, 10, -4 }, { 4906, 10, -4 }, { 557, 10, -4 }, { 6763, 10, -4 }, { -15632, 10, -4 }, { -5039, 10, -4 }, { 1918, 10, -3 }, { 16075, 10, -4 }, { 12002, 10, -4 }, { -14128, 10, -4 }, { -13384, 10, -4 }, { -11687, 10, -4 }, { 13578, 10, -4 }, { -6006, 10, -4 }, { 9465, 10, -4 }, { -375, 10, -4 }, { -1108, 10, -3 }, { -364, 10, -4 }, { 12383, 10, -4 }, { 2421, 10, -4 }, { 13878, 10, -4 }, { -20384, 10, -4 }, { -12028, 10, -4 }, { -23305, 10, -4 }, { -1478, 10, -3 }, { -3382, 10, -4 }, { -5799, 10, -4 }, { 27289, 10, -4 }, { 17703, 10, -4 }, { 22413, 10, -4 }, { 10833, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A47F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 767528, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50803, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18267020545351264498", "10411042 1 18410293657437683543", "10670039 82 18338531785352726092", "10688039 33 18408604772842985449", "1100329 8 18124312971833189602", "11445158 3 18122063371717883863", "12058002 1 17532679886747790250", "12293681 4 18260554458373930331", "12516196 113 18337391642633066563", "12741549 16 17749661995904097669", "12788726 201 18261383442896444818", "13140716 1 17910673499048842843", "13383665 225 18265075582000696620", "13540713 4 18057886836583459942", "13590594 115 18338236072258689777", "138480 1 15818471646230591700", "14028597 1 17749096773306198659", "14713325 29 18337951173686817249", "14955137 171 18265338498159820403", "15042514 8 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107, 10, -2 }, { 408, 10, -2 }, { 996, 10, -2 }, { 9, 10, -2 }, { -905, 10, -2 }, { 395, 10, -2 }, { -665, 10, -2 }, { -149, 10, -2 }, { -92, 10, -2 }, { 3, 10, -2 }, { 166, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1186271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3007, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 9, 15, 26, 18, 16, 20, 29, 24, 27, 25, 19, 11, 6, 4, 22, 12, 1, 8, 13, 28, 23, 21, 2, 5, 7, 17, 10, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.17", "10 0.08", "11 0.08", "12 0.28", "13 0.28", "14 0.4", "15 0.09", "16 0.08", "17 -0.29", "18 -0.29", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.28", "22 -0.28", "23 0.08", "24 -0.15", "25 0.14", "26 0.14", "27 0.14", "28 0.14", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.45", "39 0.15", "4 -0.57", "5 -0.53", "52 0.45", "6 -0.14", "7 0.08", "8 0.09", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 21 25 26 hydrophobe", "3 22 27 28 hydrophobe", "6 1 7 8 14 15 16 rings", "6 15 16 19 20 23 24 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 57 } } }