PC-Compounds ::= { { id { id cid 46948375 }, 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 }, element { o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 27, 32, 8, 9, 12, 10, 11, 13, 17, 21, 23, 21, 22, 24, 25, 10, 38, 39, 11, 40, 41, 42, 43, 44, 45, 14, 46, 47, 48, 15, 18, 16, 49, 17, 19, 22, 20, 50, 20, 51, 52, 25, 53, 24, 54, 26, 55, 27, 28, 29, 30, 56, 31, 57, 31, 58, 59, 33, 34, 35, 60, 36, 61, 37, 62, 37, 63, 64 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 38926, 10, -4 }, { -18533, 10, -4 }, { 26318, 10, -4 }, { 4303, 10, -4 }, { 8059, 10, -4 }, { 12001, 10, -4 }, { -18717, 10, -4 }, { 21116, 10, -4 }, { 23578, 10, -4 }, { 6382, 10, -4 }, { 8781, 10, -4 }, { 34008, 10, -4 }, { -976, 10, -3 }, { 36634, 10, -4 }, { 27862, 10, -4 }, { 30361, 10, -4 }, { 213, 10, -2 }, { 47906, 10, -4 }, { 41633, 10, -4 }, { 50404, 10, -4 }, { 2998, 10, -4 }, { 2349, 10, -3 }, { -192, 10, -4 }, { -13197, 10, -4 }, { -10869, 10, -4 }, { -22298, 10, -4 }, { -24594, 10, -4 }, { -28629, 10, -4 }, { -3322, 10, -3 }, { -37253, 10, -4 }, { -3955, 10, -3 }, { -26666, 10, -4 }, { -37541, 10, -4 }, { -24, 10, -1 }, { -45751, 10, -4 }, { -32209, 10, -4 }, { -43083, 10, -4 }, { 27192, 10, -4 }, { 22246, 10, -4 }, { 26636, 10, -4 }, { 29758, 10, -4 }, { 3247, 10, -4 }, { 323, 10, -4 }, { 2881, 10, -4 }, { 742, 10, -3 }, { -16352, 10, -4 }, { -11237, 10, -4 }, { -12967, 10, -4 }, { 19134, 10, -4 }, { 54801, 10, -4 }, { 43731, 10, -4 }, { 59176, 10, -4 }, { 32759, 10, -4 }, { 4129, 10, -4 }, { -14979, 10, -4 }, { -26938, 10, -4 }, { -35028, 10, -4 }, { -42171, 10, -4 }, { -46241, 10, -4 }, { -39751, 10, -4 }, { -15543, 10, -4 }, { -54195, 10, -4 }, { -30129, 10, -4 }, { -49468, 10, -4 } }, y { { -23142, 10, -4 }, { -383, 10, -3 }, { -28167, 10, -4 }, { -42627, 10, -4 }, { 2825, 10, -3 }, { 46849, 10, -4 }, { 3488, 10, -3 }, { -24575, 10, -4 }, { -41922, 10, -4 }, { -28467, 10, -4 }, { -45359, 10, -4 }, { -19908, 10, -4 }, { -46283, 10, -4 }, { -6165, 10, -4 }, { 4108, 10, -4 }, { 17155, 10, -4 }, { 27784, 10, -4 }, { -3389, 10, -4 }, { 19931, 10, -4 }, { 9658, 10, -4 }, { 39839, 10, -4 }, { 39355, 10, -4 }, { 19716, 10, -4 }, { 23171, 10, -4 }, { 42872, 10, -4 }, { 14184, 10, -4 }, { 1109, 10, -4 }, { 18982, 10, -4 }, { -717, 10, -3 }, { 10702, 10, -4 }, { -2374, 10, -4 }, { -8158, 10, -4 }, { -407, 10, -4 }, { -20279, 10, -4 }, { -4776, 10, -4 }, { -2465, 10, -3 }, { -16896, 10, -4 }, { -2996, 10, -3 }, { -13905, 10, -4 }, { -43537, 10, -4 }, { -48458, 10, -4 }, { -26555, 10, -4 }, { -22052, 10, -4 }, { -396, 10, -2 }, { -55984, 10, -4 }, { -40514, 10, -4 }, { -56932, 10, -4 }, { -44662, 10, -4 }, { 1848, 10, -4 }, { -11319, 10, -4 }, { 30035, 10, -4 }, { 11816, 10, -4 }, { 42711, 10, -4 }, { 10676, 10, -4 }, { 52163, 10, -4 }, { 29135, 10, -4 }, { -17425, 10, -4 }, { 14429, 10, -4 }, { -8829, 10, -4 }, { 9155, 10, -4 }, { -26339, 10, -4 }, { 1277, 10, -4 }, { -34085, 10, -4 }, { -20293, 10, -4 } }, z { { -17821, 10, -4 }, { -1352, 10, -4 }, { 1212, 10, -4 }, { 12469, 10, -4 }, { -204, 10, -3 }, { -13744, 10, -4 }, { 1357, 10, -4 }, { 14451, 10, -4 }, { -2889, 10, -4 }, { 15828, 10, -4 }, { -1265, 10, -4 }, { -7019, 10, -4 }, { 14108, 10, -4 }, { -2544, 10, -4 }, { -6024, 10, -4 }, { -177, 10, -3 }, { -5374, 10, -4 }, { 5191, 10, -4 }, { 5965, 10, -4 }, { 9447, 10, -4 }, { -7303, 10, -4 }, { -12572, 10, -4 }, { 5066, 10, -4 }, { 6654, 10, -4 }, { -5334, 10, -4 }, { 14103, 10, -4 }, { 9821, 10, -4 }, { 25571, 10, -4 }, { 17007, 10, -4 }, { 32757, 10, -4 }, { 28475, 10, -4 }, { -11675, 10, -4 }, { -15703, 10, -4 }, { -18042, 10, -4 }, { -26101, 10, -4 }, { -2844, 10, -3 }, { -3247, 10, -3 }, { 21829, 10, -4 }, { 16491, 10, -4 }, { -13278, 10, -4 }, { 339, 10, -3 }, { 26161, 10, -4 }, { 9304, 10, -4 }, { -8498, 10, -4 }, { -361, 10, -3 }, { 7526, 10, -4 }, { 11996, 10, -4 }, { 24459, 10, -4 }, { -12122, 10, -4 }, { 7965, 10, -4 }, { 9394, 10, -4 }, { 15477, 10, -4 }, { -1701, 10, -3 }, { 9191, 10, -4 }, { -9588, 10, -4 }, { 29078, 10, -4 }, { 13892, 10, -4 }, { 41694, 10, -4 }, { 34088, 10, -4 }, { -11043, 10, -4 }, { -14957, 10, -4 }, { -29267, 10, -4 }, { -334, 10, -2 }, { -40573, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC601700000001" }, { 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 { 1182131, 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 { 55944, 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 { "11445158 3 17461748343214808741", "11582403 64 15813679975432190287", "12106331 60 17970348114790084778", "12156800 1 15006347267035694418", "12422481 6 17979671998747107289", "12539773 59 17916604032998699075", "12553582 1 18336280019345208932", "12741549 16 13419102113070538263", "13636023 20 17837444770639997215", "15328829 1 17989210361286439131", "17921350 177 17405712476203249022", "20764821 26 18048621475049291122", "238918 7 14448783567555240163", "3380486 77 17973125639320827736", "354706 35 17758661626809531653", "463206 1 18196078057196841645", "50150288 127 16761745450970477875", "66674814 147 18194382601740082164" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7248, 10, -1 }, { 891, 10, -2 }, { 712, 10, -2 }, { 291, 10, -2 }, { 189, 10, -2 }, { 146, 10, -2 }, { -14, 10, -2 }, { 96, 10, -2 }, { 164, 10, -2 }, { 341, 10, -2 }, { 52, 10, -2 }, { -561, 10, -2 }, { 64, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1610535, 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 { 3862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 145, 173, 177, 103, 26, 167, 27, 161, 158, 144, 179, 52, 199, 197, 165, 55, 141, 76, 87, 196, 150, 170, 74, 24, 202, 185, 119, 8, 155, 198, 88, 48, 111, 118, 168, 109, 69, 71, 44, 120, 39, 159, 42, 203, 157, 112, 130, 105, 162, 201, 160, 75, 195, 92, 99, 28, 115, 70, 110, 33, 47, 54, 188, 60, 124, 151, 186, 164, 38, 194, 156, 169, 178, 96, 147, 132, 36, 73, 62, 136, 108, 122, 172, 192, 51, 32, 183, 98, 148, 126, 23, 20, 140, 128, 34, 67, 137, 83, 134, 129, 191, 190, 153, 79, 166, 101, 58, 133, 146, 90, 85, 138, 94, 57, 142, 41, 80, 106, 107, 89, 104, 49, 10, 56, 81, 117, 116, 200, 97, 176, 78, 6, 77, 163, 93, 65, 154, 40, 12, 50, 102, 4, 127, 184, 181, 84, 113, 187, 149, 63, 16, 18, 95, 37, 171, 152, 135, 175, 22, 53, 9, 174, 114, 143, 193, 43, 86, 45, 125, 46, 14, 11, 139, 131, 21, 3, 2, 189, 35, 25, 182, 100, 19, 29, 30, 72, 66, 64, 59, 31, 61, 13, 7, 68, 123, 180, 82, 15, 121, 17, 5 } } } } }, 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 { "53", "1 -0.57", "10 0.27", "11 0.27", "12 0.54", "13 0.27", "14 0.09", "15 -0.15", "16 0.05", "17 -0.2", "18 -0.15", "19 -0.15", "2 -0.17", "20 -0.15", "21 0.1", "22 0.08", "23 -0.18", "24 0.14", "25 0.47", "26 0.03", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.81", "49 0.15", "5 0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.06", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.62", "8 0.3", "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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 7 acceptor", "3 5 6 21 cation", "5 5 6 17 21 22 rings", "6 14 15 16 18 19 20 rings", "6 26 27 28 29 30 31 rings", "6 3 4 8 9 10 11 rings", "6 32 33 34 35 36 37 rings", "6 5 7 21 23 24 25 rings" } } }, count { heavy-atom 37, 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 1 } } }