PC-Compounds ::= { { id { id cid 53393842 }, 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 }, element { s, 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, 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, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 21, 15, 26, 29, 27, 30, 9, 11, 15, 18, 21, 21, 22, 46, 9, 10, 31, 32, 33, 34, 11, 12, 13, 14, 35, 16, 36, 16, 18, 17, 37, 19, 38, 39, 20, 40, 41, 42, 43, 23, 44, 45, 24, 25, 27, 47, 26, 48, 28, 28, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 53, 54, 55 }, conformers { { x { { 16342, 10, -4 }, { -67489, 10, -4 }, { 28774, 10, -4 }, { 70176, 10, -4 }, { -49853, 10, -4 }, { 9338, 10, -4 }, { 31845, 10, -4 }, { -29446, 10, -4 }, { -44751, 10, -4 }, { -26919, 10, -4 }, { -38825, 10, -4 }, { -14594, 10, -4 }, { -38618, 10, -4 }, { -14299, 10, -4 }, { -63217, 10, -4 }, { -2623, 10, -3 }, { -73, 10, -1 }, { -1703, 10, -4 }, { -87106, 10, -4 }, { 154, 10, -4 }, { 19427, 10, -4 }, { 35734, 10, -4 }, { 4057, 10, -3 }, { 53286, 10, -4 }, { 32331, 10, -4 }, { 3681, 10, -3 }, { 57764, 10, -4 }, { 49526, 10, -4 }, { 15899, 10, -4 }, { 78074, 10, -4 }, { -25539, 10, -4 }, { -2505, 10, -3 }, { -48776, 10, -4 }, { -48267, 10, -4 }, { -549, 10, -3 }, { -47638, 10, -4 }, { -26267, 10, -4 }, { -71834, 10, -4 }, { -70965, 10, -4 }, { -89586, 10, -4 }, { -94234, 10, -4 }, { -88646, 10, -4 }, { -6755, 10, -4 }, { 43816, 10, -4 }, { 2749, 10, -3 }, { 39156, 10, -4 }, { 59261, 10, -4 }, { 22533, 10, -4 }, { 53017, 10, -4 }, { 10904, 10, -4 }, { 16633, 10, -4 }, { 9718, 10, -4 }, { 87615, 10, -4 }, { 73451, 10, -4 }, { 80364, 10, -4 } }, y { { -3799, 10, -3 }, { -7391, 10, -4 }, { 32745, 10, -4 }, { 1019, 10, -3 }, { 773, 10, -3 }, { -16177, 10, -4 }, { -22644, 10, -4 }, { 20806, 10, -4 }, { 21501, 10, -4 }, { 6159, 10, -4 }, { -1044, 10, -4 }, { -19, 10, -3 }, { -14837, 10, -4 }, { -14054, 10, -4 }, { 4071, 10, -4 }, { -21319, 10, -4 }, { 15543, 10, -4 }, { -20945, 10, -4 }, { 10378, 10, -4 }, { -32648, 10, -4 }, { -24361, 10, -4 }, { -11515, 10, -4 }, { 81, 10, -4 }, { -251, 10, -4 }, { 11166, 10, -4 }, { 21923, 10, -4 }, { 10506, 10, -4 }, { 21593, 10, -4 }, { 32424, 10, -4 }, { -1449, 10, -4 }, { 2459, 10, -3 }, { 26442, 10, -4 }, { 25698, 10, -4 }, { 27674, 10, -4 }, { 5651, 10, -4 }, { -20766, 10, -4 }, { -32151, 10, -4 }, { 20527, 10, -4 }, { 22744, 10, -4 }, { 3253, 10, -4 }, { 18666, 10, -4 }, { 5389, 10, -4 }, { -38261, 10, -4 }, { -14815, 10, -4 }, { -8577, 10, -4 }, { -29368, 10, -4 }, { -912, 10, -3 }, { 10895, 10, -4 }, { 29976, 10, -4 }, { 41848, 10, -4 }, { 3198, 10, -3 }, { 24376, 10, -4 }, { 2, 10, -4 }, { -10406, 10, -4 }, { -2639, 10, -4 } }, z { { -6762, 10, -4 }, { -2251, 10, -4 }, { -2732, 10, -4 }, { -10191, 10, -4 }, { -26, 10, -4 }, { 5212, 10, -4 }, { 8452, 10, -4 }, { 1999, 10, -4 }, { 1649, 10, -4 }, { 532, 10, -4 }, { -618, 10, -4 }, { 241, 10, -4 }, { -2099, 10, -4 }, { -1237, 10, -4 }, { -856, 10, -4 }, { -2402, 10, -4 }, { 82, 10, -4 }, { -1582, 10, -4 }, { -1299, 10, -4 }, { -8638, 10, -4 }, { 3199, 10, -4 }, { 17042, 10, -4 }, { 8781, 10, -4 }, { 3058, 10, -4 }, { 6834, 10, -4 }, { -835, 10, -4 }, { -461, 10, -3 }, { -6556, 10, -4 }, { 3409, 10, -4 }, { -7793, 10, -4 }, { 11495, 10, -4 }, { -6289, 10, -4 }, { 10935, 10, -4 }, { -669, 10, -3 }, { 1127, 10, -4 }, { -2981, 10, -4 }, { -3378, 10, -4 }, { 9758, 10, -4 }, { -7906, 10, -4 }, { 6644, 10, -4 }, { -67, 10, -3 }, { -1093, 10, -3 }, { -14774, 10, -4 }, { 23686, 10, -4 }, { 23658, 10, -4 }, { 6282, 10, -4 }, { 4897, 10, -4 }, { 11484, 10, -4 }, { -12531, 10, -4 }, { 932, 10, -4 }, { 14328, 10, -4 }, { -69, 10, -3 }, { -12965, 10, -4 }, { -1208, 10, -3 }, { 2852, 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 "032EB9B200000001" }, { 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 { 97156, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50832, 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 18113902646234819707", "10483366 6 18340219488646827158", "10670039 82 18411979187388233734", "10835480 77 18264201427897817341", "10906281 52 18413393121014428203", "11273773 38 18335704979253995860", "11578080 2 17242151484671281845", "12838862 33 18339061762362505240", "12925494 130 18337105778304670571", "14117953 113 18413107243105084028", "14257110 125 18410012134910390606", "14400156 260 18260545646340871856", "1454969 45 18342167900360216839", "14840074 17 17894630383132541316", "15001296 14 18263354957592860464", "15183329 4 18411703192389385952", "15274700 259 17751054961900906189", "15890870 6 18409451388475398972", "15961568 22 18260268520963128733", "16087824 20 18409450276612314332", "16760501 71 18409729539384734361", "18335252 114 18411976949436070094", "19611394 137 17970080035447112011", "20465049 17 18409453617885139954", "21033648 29 17844784036878965058", "21033650 10 15123521263958097163", "21716022 299 14906796462086658782", "245318 6 17968953022537006692", "24893992 56 18409731789858212459", "255183 451 17841998788841911294", "3004659 81 18410009961878985328", "350125 39 18410007745712244393", "397830 11 18114194042770834715", "4169191 19 18338515245513023645", "444735 82 18267304236641941121", "508180 173 18342464794074127536", "513532 50 18059861619554140766", "58260988 393 14562801141460181230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58868, 10, -2 }, { 2007, 10, -2 }, { 405, 10, -2 }, { 91, 10, -2 }, { 1523, 10, -2 }, { 125, 10, -2 }, { 14, 10, -2 }, { -1165, 10, -2 }, { -294, 10, -2 }, { -241, 10, -2 }, { -55, 10, -2 }, { -114, 10, -2 }, { 21, 10, -2 }, { -98, 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 { 1262851, 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 { 3304, 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, 79, 100, 81, 18, 65, 113, 84, 78, 47, 90, 83, 112, 73, 21, 85, 58, 49, 17, 75, 11, 45, 93, 95, 50, 6, 67, 102, 118, 51, 53, 33, 43, 60, 64, 114, 105, 59, 5, 55, 82, 16, 103, 10, 91, 98, 40, 94, 92, 77, 104, 107, 89, 108, 8, 76, 4, 117, 70, 115, 116, 41, 74, 69, 12, 52, 42, 20, 46, 68, 111, 96, 31, 56, 62, 34, 15, 35, 32, 19, 37, 97, 87, 99, 39, 86, 30, 44, 106, 88, 63, 101, 48, 3, 9, 24, 22, 61, 13, 29, 7, 54, 109, 26, 57, 23, 80, 110, 72, 36, 71, 66, 28, 25, 2, 38, 14, 27 } } } } }, 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 { "37", "1 -0.08", "10 -0.14", "11 0.12", "12 -0.15", "13 -0.15", "14 0.05", "15 0.57", "16 -0.15", "17 0.06", "18 0.17", "2 -0.57", "20 -0.11", "21 0.46", "22 0.51", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "43 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "6 -0.57", "7 -0.85", "8 0.14", "9 0.3" } }, { 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 { 86, 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 { "10", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 6 7 21 cation", "5 1 6 18 20 21 rings", "5 5 8 9 10 11 rings", "6 10 11 12 13 14 16 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 2 } } }