PC-Compounds ::= { { id { id cid 54677778 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, o, o, o, o, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38 }, aid2 { 15, 47, 17, 48, 19, 20, 56, 23, 57, 22, 30, 71, 31, 16, 28, 29, 31, 34, 60, 34, 35, 36, 14, 15, 16, 39, 14, 17, 18, 40, 41, 42, 19, 20, 22, 43, 21, 26, 19, 23, 24, 25, 27, 24, 25, 31, 30, 44, 45, 46, 32, 49, 50, 51, 52, 53, 54, 55, 33, 33, 58, 59, 61, 62, 37, 63, 64, 38, 65, 66, 38, 67, 68, 69, 70 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 18, bottom 17, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 19, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 22, bottom 12, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 21, bottom 13, below 26, parity counterclockwise, type tetrahedral } }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 33887, 10, -4 }, { -3277, 10, -4 }, { 12712, 10, -4 }, { 11782, 10, -4 }, { -14431, 10, -4 }, { 25402, 10, -4 }, { -39568, 10, -4 }, { 18078, 10, -4 }, { 48155, 10, -4 }, { -1951, 10, -4 }, { -24293, 10, -4 }, { 29657, 10, -4 }, { 4818, 10, -4 }, { 19733, 10, -4 }, { 23701, 10, -4 }, { 35864, 10, -4 }, { -4737, 10, -4 }, { 1243, 10, -4 }, { 12543, 10, -4 }, { 17895, 10, -4 }, { -1927, 10, -3 }, { 26302, 10, -4 }, { -11323, 10, -4 }, { 18501, 10, -4 }, { -22311, 10, -4 }, { -1725, 10, -4 }, { -29749, 10, -4 }, { 57961, 10, -4 }, { 53691, 10, -4 }, { -35739, 10, -4 }, { 11721, 10, -4 }, { -43005, 10, -4 }, { -45989, 10, -4 }, { -10573, 10, -4 }, { -30461, 10, -4 }, { -33018, 10, -4 }, { -45275, 10, -4 }, { -46949, 10, -4 }, { 3742, 10, -3 }, { 3423, 10, -4 }, { 2139, 10, -3 }, { 22268, 10, -4 }, { 3798, 10, -3 }, { -9002, 10, -4 }, { -1967, 10, -4 }, { 8034, 10, -4 }, { 30319, 10, -4 }, { -6237, 10, -4 }, { -27682, 10, -4 }, { 67776, 10, -4 }, { 55567, 10, -4 }, { 59268, 10, -4 }, { 63447, 10, -4 }, { 55147, 10, -4 }, { 47561, 10, -4 }, { 12349, 10, -4 }, { -6404, 10, -4 }, { -50979, 10, -4 }, { -56375, 10, -4 }, { -6269, 10, -4 }, { -7149, 10, -4 }, { -9151, 10, -4 }, { -2878, 10, -3 }, { -26866, 10, -4 }, { -31369, 10, -4 }, { -31661, 10, -4 }, { -51475, 10, -4 }, { -48252, 10, -4 }, { -50702, 10, -4 }, { -54069, 10, -4 }, { -49236, 10, -4 } }, y { { -4401, 10, -4 }, { -23842, 10, -4 }, { -1895, 10, -3 }, { 13201, 10, -4 }, { -18249, 10, -4 }, { 15229, 10, -4 }, { -13817, 10, -4 }, { 38832, 10, -4 }, { 4438, 10, -4 }, { 27784, 10, -4 }, { 35206, 10, -4 }, { -11832, 10, -4 }, { -17567, 10, -4 }, { -21061, 10, -4 }, { -5386, 10, -4 }, { -1339, 10, -4 }, { -27051, 10, -4 }, { -17052, 10, -4 }, { -14359, 10, -4 }, { 8566, 10, -4 }, { -24554, 10, -4 }, { 10116, 10, -4 }, { -18652, 10, -4 }, { 15645, 10, -4 }, { -20561, 10, -4 }, { -42027, 10, -4 }, { -26602, 10, -4 }, { -6062, 10, -4 }, { 14327, 10, -4 }, { -18286, 10, -4 }, { 28639, 10, -4 }, { -24424, 10, -4 }, { -20209, 10, -4 }, { 39344, 10, -4 }, { 28861, 10, -4 }, { 46487, 10, -4 }, { 29024, 10, -4 }, { 40585, 10, -4 }, { -18896, 10, -4 }, { -7434, 10, -4 }, { -31234, 10, -4 }, { -21509, 10, -4 }, { -6071, 10, -4 }, { -48169, 10, -4 }, { -45093, 10, -4 }, { -44647, 10, -4 }, { -57, 10, -4 }, { -14675, 10, -4 }, { -2996, 10, -3 }, { -1659, 10, -4 }, { -1178, 10, -3 }, { -12912, 10, -4 }, { 17844, 10, -4 }, { 10291, 10, -4 }, { 23377, 10, -4 }, { 651, 10, -3 }, { -16675, 10, -4 }, { -2599, 10, -3 }, { -18441, 10, -4 }, { 18827, 10, -4 }, { 46358, 10, -4 }, { 44168, 10, -4 }, { 34637, 10, -4 }, { 18645, 10, -4 }, { 5021, 10, -3 }, { 54796, 10, -4 }, { 30348, 10, -4 }, { 19625, 10, -4 }, { 36798, 10, -4 }, { 48038, 10, -4 }, { -12824, 10, -4 } }, z { { -22574, 10, -4 }, { 27829, 10, -4 }, { -295, 10, -2 }, { -22482, 10, -4 }, { -26562, 10, -4 }, { 23196, 10, -4 }, { -1919, 10, -3 }, { 4523, 10, -4 }, { 4045, 10, -4 }, { 17, 10, -3 }, { -1397, 10, -4 }, { 118, 10, -4 }, { 6, 10, -1 }, { 7738, 10, -4 }, { -12639, 10, -4 }, { 9499, 10, -4 }, { 13926, 10, -4 }, { -8652, 10, -4 }, { -18111, 10, -4 }, { -10927, 10, -4 }, { 9835, 10, -4 }, { 12032, 10, -4 }, { -13124, 10, -4 }, { 532, 10, -4 }, { -3389, 10, -4 }, { 12154, 10, -4 }, { 19005, 10, -4 }, { 1313, 10, -4 }, { 13287, 10, -4 }, { -6859, 10, -4 }, { 1973, 10, -4 }, { 15315, 10, -4 }, { 2418, 10, -4 }, { 1147, 10, -4 }, { 10248, 10, -4 }, { -464, 10, -3 }, { 6778, 10, -4 }, { -3035, 10, -4 }, { -3026, 10, -4 }, { 10022, 10, -4 }, { 3917, 10, -4 }, { 18397, 10, -4 }, { 19193, 10, -4 }, { 17603, 10, -4 }, { 1646, 10, -4 }, { 16378, 10, -4 }, { -30494, 10, -4 }, { 29177, 10, -4 }, { 29137, 10, -4 }, { -853, 10, -4 }, { -7693, 10, -4 }, { 977, 10, -3 }, { 9708, 10, -4 }, { 23375, 10, -4 }, { 13875, 10, -4 }, { -29484, 10, -4 }, { -31778, 10, -4 }, { 22519, 10, -4 }, { -259, 10, -4 }, { -1907, 10, -4 }, { -6559, 10, -4 }, { 10891, 10, -4 }, { 19429, 10, -4 }, { 11854, 10, -4 }, { -148, 10, -2 }, { 2403, 10, -4 }, { 15702, 10, -4 }, { 1978, 10, -4 }, { -12615, 10, -4 }, { 652, 10, -4 }, { -19487, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342511200000001" }, { 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 { 1161505, 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 { 91577, 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 { "1100329 8 17832133927577848586", "11578080 2 17417546712904535610", "12107698 1 18341324591393483871", "12156800 1 18194991623945195844", "12293681 4 18264205983771389402", "12422481 6 18130802182138499554", "12633257 1 17901096739864965282", "12788726 201 18190476019662536957", "13140716 1 17903356253624536658", "13583140 156 17326607506336166222", "13965767 371 17630898298542140642", "14725015 67 18338793524590474081", "15064986 266 18408605843651001098", "15238133 3 18261964053940119990", "15276724 80 18127692850125795712", "15968369 153 18202005460759798321", "16114785 44 17770748447297784360", "20764821 26 18262255394868309201", "21033648 144 17629751529632027138", "21033648 29 18044072756395090530", "21133410 62 17898558780183231885", "21860390 5 17908434888905364511", "3052486 1 18335426742228666208", "469060 322 17749387023571417005", "5081480 168 16615951304022716221", "508706 21 18411424990478097273", "513202 73 18343023268856488798", "56638632 10 16537353948236021376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72012, 10, -2 }, { 91, 10, -1 }, { 625, 10, -2 }, { 222, 10, -2 }, { 145, 10, -2 }, { 503, 10, -2 }, { -81, 10, -2 }, { 382, 10, -2 }, { 175, 10, -2 }, { -81, 10, -1 }, { 155, 10, -2 }, { 46, 10, -2 }, { -155, 10, -2 }, { 112, 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 { 1575592, 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 { 3864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 23, 18, 7, 6, 22, 14, 11, 20, 3, 29, 31, 2, 15, 19, 33, 32, 30, 25, 12, 24, 28, 27, 16, 35, 17, 36, 5, 26, 4, 13, 9, 21, 8, 10 } } } } }, 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 { "42", "1 -0.68", "10 -0.73", "11 -0.81", "13 0.14", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "25 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.57", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "34 0.57", "35 0.27", "36 0.27", "4 -0.53", "47 0.4", "48 0.4", "49 0.15", "5 -0.53", "56 0.45", "57 0.45", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "7 -0.53", "71 0.45", "8 -0.57", "9 -0.81" } }, { 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 { 66, 10, -1 } }, { 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 11 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "5 11 35 36 37 38 rings", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 25 rings", "6 21 25 27 30 32 33 rings" } } }, count { heavy-atom 38, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }