PC-Compounds ::= { { id { id cid 60193743 }, 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 }, element { s, o, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 31, 31, 32, 33, 33, 33 }, aid2 { 30, 31, 21, 24, 58, 29, 33, 10, 14, 21, 17, 18, 25, 15, 23, 50, 30, 32, 10, 11, 12, 13, 34, 35, 15, 22, 17, 36, 37, 18, 38, 39, 15, 24, 40, 19, 20, 21, 41, 42, 43, 44, 45, 20, 46, 47, 48, 49, 23, 26, 27, 51, 52, 30, 53, 54, 28, 55, 29, 56, 29, 57, 32, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 24, below 40, parity clockwise, 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 }, conformers { { x { { -68301, 10, -4 }, { -9908, 10, -4 }, { 43214, 10, -4 }, { 42631, 10, -4 }, { 7385, 10, -4 }, { -30412, 10, -4 }, { 33931, 10, -4 }, { -49764, 10, -4 }, { -1839, 10, -4 }, { -1189, 10, -4 }, { 12285, 10, -4 }, { -11023, 10, -4 }, { -781, 10, -3 }, { 21724, 10, -4 }, { 22517, 10, -4 }, { 10804, 10, -4 }, { -25868, 10, -4 }, { -22718, 10, -4 }, { 4814, 10, -4 }, { 12916, 10, -4 }, { 1819, 10, -4 }, { 17765, 10, -4 }, { 31331, 10, -4 }, { 29497, 10, -4 }, { -44702, 10, -4 }, { 12608, 10, -4 }, { 3994, 10, -3 }, { 21092, 10, -4 }, { 34572, 10, -4 }, { -53154, 10, -4 }, { -70683, 10, -4 }, { -59824, 10, -4 }, { 56351, 10, -4 }, { 3144, 10, -4 }, { -11165, 10, -4 }, { -7922, 10, -4 }, { -9913, 10, -4 }, { -6693, 10, -4 }, { -2297, 10, -4 }, { 25992, 10, -4 }, { 19192, 10, -4 }, { -27711, 10, -4 }, { -31444, 10, -4 }, { -26154, 10, -4 }, { -24238, 10, -4 }, { -5844, 10, -4 }, { 924, 10, -3 }, { 22776, 10, -4 }, { 7655, 10, -4 }, { 4291, 10, -3 }, { 26287, 10, -4 }, { 28263, 10, -4 }, { -47493, 10, -4 }, { -47162, 10, -4 }, { 2101, 10, -4 }, { 50298, 10, -4 }, { 17008, 10, -4 }, { 47968, 10, -4 }, { -79602, 10, -4 }, { -58738, 10, -4 }, { 61337, 10, -4 }, { 57526, 10, -4 }, { 61287, 10, -4 } }, y { { 3687, 10, -4 }, { -40239, 10, -4 }, { -27721, 10, -4 }, { 47367, 10, -4 }, { -25512, 10, -4 }, { 5841, 10, -4 }, { -85, 10, -4 }, { 21559, 10, -4 }, { -2135, 10, -4 }, { -17073, 10, -4 }, { 2283, 10, -4 }, { -803, 10, -4 }, { 6326, 10, -4 }, { -21754, 10, -4 }, { -686, 10, -3 }, { -44897, 10, -4 }, { -2972, 10, -4 }, { 3623, 10, -4 }, { -5295, 10, -3 }, { -40704, 10, -4 }, { -36734, 10, -4 }, { 15224, 10, -4 }, { 13391, 10, -4 }, { -27184, 10, -4 }, { 3946, 10, -4 }, { 28358, 10, -4 }, { 23954, 10, -4 }, { 39019, 10, -4 }, { 36832, 10, -4 }, { 10605, 10, -4 }, { 16317, 10, -4 }, { 24817, 10, -4 }, { 44473, 10, -4 }, { -17616, 10, -4 }, { -21476, 10, -4 }, { -7819, 10, -4 }, { 9222, 10, -4 }, { 1702, 10, -3 }, { 4526, 10, -4 }, { -25855, 10, -4 }, { -49498, 10, -4 }, { -13507, 10, -4 }, { -889, 10, -4 }, { 10528, 10, -4 }, { -6533, 10, -4 }, { -52454, 10, -4 }, { -62594, 10, -4 }, { -42109, 10, -4 }, { -31974, 10, -4 }, { -4352, 10, -4 }, { -37374, 10, -4 }, { -20963, 10, -4 }, { 8755, 10, -4 }, { -6701, 10, -4 }, { 3038, 10, -3 }, { 21579, 10, -4 }, { 49085, 10, -4 }, { -31251, 10, -4 }, { 16901, 10, -4 }, { 33615, 10, -4 }, { 40304, 10, -4 }, { 38115, 10, -4 }, { 53986, 10, -4 } }, z { { -25, 10, -2 }, { -838, 10, -4 }, { 12181, 10, -4 }, { -8041, 10, -4 }, { 4428, 10, -4 }, { 9693, 10, -4 }, { -458, 10, -4 }, { -4781, 10, -4 }, { 8169, 10, -4 }, { 1298, 10, -3 }, { 4573, 10, -4 }, { -4245, 10, -4 }, { 19693, 10, -4 }, { 3623, 10, -4 }, { 275, 10, -3 }, { -10593, 10, -4 }, { -1127, 10, -4 }, { 21994, 10, -4 }, { -21747, 10, -4 }, { -24846, 10, -4 }, { -1864, 10, -4 }, { 1646, 10, -4 }, { -1262, 10, -4 }, { 15609, 10, -4 }, { 12177, 10, -4 }, { 96, 10, -3 }, { -4488, 10, -4 }, { -2266, 10, -4 }, { -4903, 10, -4 }, { 1645, 10, -4 }, { -13857, 10, -4 }, { -13668, 10, -4 }, { -10637, 10, -4 }, { 23057, 10, -4 }, { 13759, 10, -4 }, { -12097, 10, -4 }, { -8604, 10, -4 }, { 17649, 10, -4 }, { 29014, 10, -4 }, { -5587, 10, -4 }, { -5455, 10, -4 }, { 1305, 10, -4 }, { -10339, 10, -4 }, { 29799, 10, -4 }, { 2585, 10, -3 }, { -236, 10, -2 }, { -23938, 10, -4 }, { -29101, 10, -4 }, { -28513, 10, -4 }, { -2288, 10, -4 }, { 18027, 10, -4 }, { 24544, 10, -4 }, { 21654, 10, -4 }, { 13239, 10, -4 }, { 2793, 10, -4 }, { -657, 10, -3 }, { -2733, 10, -4 }, { 19893, 10, -4 }, { -19929, 10, -4 }, { -19864, 10, -4 }, { -182, 10, -3 }, { -19478, 10, -4 }, { -12882, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967BCF00000001" }, { 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 { 768914, 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 { 66148, 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 { "10190206 1 17906446980609313703", "10411042 1 17974283223528889122", "10673678 19 18409729565154856485", "11069576 57 17987512611826851879", "11763715 3 17332271713701598047", "12608794 3 17606927777184586178", "12788726 201 17698718434712195487", "13540713 5 17974273628962067040", "13617811 41 18194970643742526726", "13911987 19 18270411610767554881", "14294032 229 17977394050860598305", "15324884 4 17826548653163126616", "15420108 30 18192415588766478984", "15439362 3 18335136514219765804", "15444296 8 16975062324408538423", "15484559 13 18338517439186459230", "15664445 248 18196943166805743046", 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source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64544, 10, -2 }, { 1229, 10, -2 }, { 739, 10, -2 }, { 174, 10, -2 }, { 2305, 10, -2 }, { 435, 10, -2 }, { -8, 10, -2 }, { -1576, 10, -2 }, { -408, 10, -2 }, { -1102, 10, -2 }, { -497, 10, -2 }, { 41, 10, -2 }, { 136, 10, -2 }, { -72, 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 { 1393542, 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 { 3601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 26, 19, 15, 28, 31, 6, 32, 23, 35, 10, 8, 34, 13, 7, 18, 4, 25, 36, 9, 14, 27, 29, 38, 3, 22, 16, 24, 33, 11, 5, 20, 37, 30, 12, 17, 2 } } } } }, 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 -0.08", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 -0.1", "17 0.27", "18 0.27", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.63", "23 -0.15", "24 0.28", "25 0.45", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.2", "31 -0.11", "32 0.08", "33 0.28", "4 -0.36", "41 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.27", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 -0.81", "60 0.15", "7 0.03", "8 -0.57", "9 0.18" } }, { 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 { 82, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 1 8 30 31 32 rings", "5 7 11 15 22 23 rings", "6 22 23 26 27 28 29 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 17 18 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }