PC-Compounds ::= { { id { id cid 60188775 }, 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 }, element { o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 10, 13, 48, 26, 31, 6, 8, 10, 17, 7, 13, 32, 8, 14, 33, 17, 34, 10, 11, 12, 35, 15, 36, 37, 16, 38, 39, 40, 41, 18, 19, 16, 42, 43, 44, 45, 20, 46, 21, 47, 22, 49, 22, 50, 23, 24, 25, 26, 27, 28, 29, 51, 30, 52, 30, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, triple, 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, single, double, single, double, single, single, single, single, triple, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 13, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 17, bottom 7, below 34, 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 }, conformers { { x { { 56906, 10, -4 }, { 17418, 10, -4 }, { -63097, 10, -4 }, { 39058, 10, -4 }, { 37504, 10, -4 }, { 30852, 10, -4 }, { 21417, 10, -4 }, { 28952, 10, -4 }, { 59081, 10, -4 }, { 51715, 10, -4 }, { 63333, 10, -4 }, { 71969, 10, -4 }, { 25967, 10, -4 }, { 6229, 10, -4 }, { 78448, 10, -4 }, { 82922, 10, -4 }, { 33696, 10, -4 }, { -714, 10, -4 }, { -575, 10, -4 }, { -14461, 10, -4 }, { -14323, 10, -4 }, { -21265, 10, -4 }, { -3535, 10, -3 }, { -47191, 10, -4 }, { -61291, 10, -4 }, { -68867, 10, -4 }, { -67455, 10, -4 }, { -82607, 10, -4 }, { -81195, 10, -4 }, { -88772, 10, -4 }, { -58301, 10, -4 }, { 35754, 10, -4 }, { 23403, 10, -4 }, { 24758, 10, -4 }, { 53175, 10, -4 }, { 60804, 10, -4 }, { 58391, 10, -4 }, { 73756, 10, -4 }, { 71831, 10, -4 }, { 20434, 10, -4 }, { 34196, 10, -4 }, { 80779, 10, -4 }, { 8331, 10, -3 }, { 83309, 10, -4 }, { 92791, 10, -4 }, { 4468, 10, -4 }, { 4348, 10, -4 }, { 14346, 10, -4 }, { -19737, 10, -4 }, { -19504, 10, -4 }, { -61695, 10, -4 }, { -88579, 10, -4 }, { -85996, 10, -4 }, { -99471, 10, -4 }, { -53621, 10, -4 }, { -50823, 10, -4 }, { -66597, 10, -4 } }, y { { 13431, 10, -4 }, { -25893, 10, -4 }, { 16795, 10, -4 }, { 3631, 10, -4 }, { 36359, 10, -4 }, { -653, 10, -3 }, { 4871, 10, -4 }, { 14001, 10, -4 }, { -9258, 10, -4 }, { 37, 10, -2 }, { -146, 10, -2 }, { -7232, 10, -4 }, { -16561, 10, -4 }, { 313, 10, -3 }, { -16476, 10, -4 }, { -6376, 10, -4 }, { 26403, 10, -4 }, { -6405, 10, -4 }, { 11099, 10, -4 }, { -7972, 10, -4 }, { 9532, 10, -4 }, { -4, 10, -4 }, { -1606, 10, -4 }, { -2951, 10, -4 }, { -455, 10, -3 }, { 5334, 10, -4 }, { -16175, 10, -4 }, { 3591, 10, -4 }, { -17918, 10, -4 }, { -8036, 10, -4 }, { 16666, 10, -4 }, { -11202, 10, -4 }, { 7714, 10, -4 }, { 15252, 10, -4 }, { -16809, 10, -4 }, { -7692, 10, -4 }, { -24107, 10, -4 }, { -15967, 10, -4 }, { 162, 10, -3 }, { -11861, 10, -4 }, { -22269, 10, -4 }, { -26645, 10, -4 }, { -14934, 10, -4 }, { 368, 10, -3 }, { -872, 10, -3 }, { -12581, 10, -4 }, { 18799, 10, -4 }, { -32146, 10, -4 }, { -15431, 10, -4 }, { 15852, 10, -4 }, { -23977, 10, -4 }, { 11248, 10, -4 }, { -26969, 10, -4 }, { -9392, 10, -4 }, { 26333, 10, -4 }, { 8802, 10, -4 }, { 15248, 10, -4 } }, z { { 9771, 10, -4 }, { -339, 10, -3 }, { 10358, 10, -4 }, { -837, 10, -4 }, { -11664, 10, -4 }, { -7104, 10, -4 }, { -11123, 10, -4 }, { -1381, 10, -4 }, { 2803, 10, -4 }, { 4324, 10, -4 }, { 16527, 10, -4 }, { -518, 10, -3 }, { 3089, 10, -4 }, { -9178, 10, -4 }, { 15764, 10, -4 }, { 5353, 10, -4 }, { -7084, 10, -4 }, { -16624, 10, -4 }, { 29, 10, -4 }, { -14863, 10, -4 }, { 179, 10, -3 }, { -5655, 10, -4 }, { -3855, 10, -4 }, { -2342, 10, -4 }, { -54, 10, -3 }, { 5743, 10, -4 }, { -5169, 10, -4 }, { 7398, 10, -4 }, { -3513, 10, -4 }, { 277, 10, -3 }, { 23783, 10, -4 }, { -15734, 10, -4 }, { -21613, 10, -4 }, { 8662, 10, -4 }, { -2405, 10, -4 }, { 24656, 10, -4 }, { 18809, 10, -4 }, { -11576, 10, -4 }, { -11621, 10, -4 }, { 11296, 10, -4 }, { 747, 10, -3 }, { 12386, 10, -4 }, { 2544, 10, -3 }, { 9695, 10, -4 }, { 1264, 10, -4 }, { -23911, 10, -4 }, { 5857, 10, -4 }, { 3393, 10, -4 }, { -2076, 10, -3 }, { 8966, 10, -4 }, { -10091, 10, -4 }, { 12276, 10, -4 }, { -7116, 10, -4 }, { 4058, 10, -4 }, { 25837, 10, -4 }, { 25204, 10, -4 }, { 30782, 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 "0396686700000003" }, { 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 { 827215, 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 { 45674, 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 { "10 15 17704071828363127329", "10162869 55 18201429299375893679", "10299344 5 18407760339491795451", "10533779 47 16845022233872835614", "10625338 86 15123504779245705451", "106641 1 17704069612160346959", "11135926 11 18130496475484326239", "11456790 92 17917990585495699000", "11524674 6 15864071014524744955", "11638347 137 18113338635382265091", "11719270 70 18202285813821688966", "13540713 5 18055624277691634342", "13673619 4 17385438800557790700", "13782708 43 17385435523012375059", "13947934 56 18412826860110096437", "14118638 360 8574444126964818735", "14251764 18 18412826906558223325", "14347424 109 18336263539402680804", "14849402 71 18337673130790364116", "15131766 46 17903076973054959405", "15183329 4 11458416943475794495", "15247644 1 16805601456688624210", "15419008 145 18272649000311821472", "1577012 14 17988357191096309884", "15840311 113 17846777438844089664", "19301679 30 18265892450800419270", "20105231 36 18338235965386290894", "2026 5 16444735062195185634", "21150785 3 8502654813790142655", "21267235 1 18410572869230107308", "21315763 28 18408040732506019229", "21781055 127 17417552258208442308", "21792934 111 18060132142100794513", "22149856 69 17059237903196176651", "3178227 256 18333167267751534622", "34797466 226 15357701882124126326", "4073 2 18189623916206683379", "4093350 32 16845292696896180350", "4340502 62 18334294296907832655", "9962374 69 18113612430319237966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6104, 10, -1 }, { 283, 10, -1 }, { 231, 10, -2 }, { 142, 10, -2 }, { 222, 10, -1 }, { 125, 10, -2 }, { -4, 10, -1 }, { -904, 10, -2 }, { -1131, 10, -2 }, { -19, 10, -1 }, { 14, 10, -2 }, { -11, 10, -2 }, { 18, 10, -2 }, { -322, 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 { 1314224, 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 { 3348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 10, 18, 24, 30, 29, 20, 23, 31, 16, 36, 33, 22, 28, 26, 17, 32, 13, 7, 14, 5, 11, 15, 1, 12, 25, 6, 8, 21, 4, 2, 27, 35, 9, 34, 19 } } } } }, 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 -0.57", "10 0.57", "13 0.28", "14 -0.11", "17 0.38", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.07", "23 -0.07", "24 -0.07", "25 0.07", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.51", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.22", "7 0.11", "8 0.41", "9 0.06" } }, { 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 { 68, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 14 18 19 20 21 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }