PC-Compounds ::= { { id { id cid 60193897 }, 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, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 62, 26, 30, 34, 9, 32, 16, 17, 18, 14, 22, 26, 21, 24, 55, 26, 31, 61, 33, 11, 12, 14, 15, 16, 37, 38, 17, 39, 40, 18, 19, 20, 41, 42, 43, 21, 23, 44, 45, 46, 47, 48, 49, 20, 50, 51, 52, 53, 22, 25, 54, 24, 27, 28, 56, 57, 29, 58, 30, 59, 30, 60, 32, 33, 35, 36, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 6, top 25, bottom 21, below 54, 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 { { -12662, 10, -4 }, { 18833, 10, -4 }, { -72969, 10, -4 }, { 65047, 10, -4 }, { 3569, 10, -4 }, { 6744, 10, -4 }, { -29565, 10, -4 }, { 29188, 10, -4 }, { 62748, 10, -4 }, { -6425, 10, -4 }, { -9498, 10, -4 }, { -2432, 10, -4 }, { 12498, 10, -4 }, { 5397, 10, -4 }, { -18446, 10, -4 }, { 1376, 10, -4 }, { 7925, 10, -4 }, { 13347, 10, -4 }, { 23539, 10, -4 }, { 21926, 10, -4 }, { -17258, 10, -4 }, { -4826, 10, -4 }, { -32156, 10, -4 }, { -38838, 10, -4 }, { -4669, 10, -4 }, { 18477, 10, -4 }, { -39626, 10, -4 }, { -52511, 10, -4 }, { -53303, 10, -4 }, { -59645, 10, -4 }, { 42997, 10, -4 }, { 53211, 10, -4 }, { 49508, 10, -4 }, { -78883, 10, -4 }, { 53871, 10, -4 }, { 43509, 10, -4 }, { -18937, 10, -4 }, { -10928, 10, -4 }, { 1388, 10, -4 }, { -11336, 10, -4 }, { 2345, 10, -4 }, { 14802, 10, -4 }, { 3565, 10, -4 }, { -2021, 10, -4 }, { 10675, 10, -4 }, { 17674, 10, -4 }, { 9164, 10, -4 }, { 1101, 10, -3 }, { 23517, 10, -4 }, { 20805, 10, -4 }, { 32055, 10, -4 }, { 29327, 10, -4 }, { 1815, 10, -3 }, { -4334, 10, -4 }, { -31537, 10, -4 }, { -8506, 10, -4 }, { 549, 10, -3 }, { -34934, 10, -4 }, { -56831, 10, -4 }, { -5895, 10, -3 }, { 27159, 10, -4 }, { -12384, 10, -4 }, { -74656, 10, -4 }, { -7834, 10, -3 }, { -89504, 10, -4 }, { 55238, 10, -4 }, { 62221, 10, -4 }, { 4468, 10, -3 }, { 39732, 10, -4 }, { 50845, 10, -4 }, { 3525, 10, -3 } }, y { { 45071, 10, -4 }, { 29529, 10, -4 }, { 368, 10, -4 }, { 1205, 10, -3 }, { -34061, 10, -4 }, { 15351, 10, -4 }, { 21571, 10, -4 }, { 10491, 10, -4 }, { 24736, 10, -4 }, { -6111, 10, -4 }, { -15872, 10, -4 }, { -14337, 10, -4 }, { -55147, 10, -4 }, { 3222, 10, -4 }, { 2688, 10, -4 }, { -26473, 10, -4 }, { -25263, 10, -4 }, { -44718, 10, -4 }, { -56208, 10, -4 }, { -66814, 10, -4 }, { 16391, 10, -4 }, { 24608, 10, -4 }, { -577, 10, -4 }, { 11457, 10, -4 }, { 33717, 10, -4 }, { 19286, 10, -4 }, { -12542, 10, -4 }, { 12117, 10, -4 }, { -1204, 10, -3 }, { 13, 10, -3 }, { 13628, 10, -4 }, { 5531, 10, -4 }, { 25447, 10, -4 }, { 13151, 10, -4 }, { -812, 10, -3 }, { 37742, 10, -4 }, { -2114, 10, -3 }, { -10318, 10, -4 }, { -7723, 10, -4 }, { -19181, 10, -4 }, { -57335, 10, -4 }, { -226, 10, -3 }, { 6948, 10, -4 }, { -33233, 10, -4 }, { -21841, 10, -4 }, { -2076, 10, -3 }, { -31009, 10, -4 }, { -49856, 10, -4 }, { -40732, 10, -4 }, { -58713, 10, -4 }, { -49568, 10, -4 }, { -67249, 10, -4 }, { -76468, 10, -4 }, { 30806, 10, -4 }, { 31359, 10, -4 }, { 28708, 10, -4 }, { 37239, 10, -4 }, { -22208, 10, -4 }, { 21885, 10, -4 }, { -21316, 10, -4 }, { 576, 10, -4 }, { 50753, 10, -4 }, { 18067, 10, -4 }, { 19461, 10, -4 }, { 11477, 10, -4 }, { -1535, 10, -3 }, { -9195, 10, -4 }, { -10693, 10, -4 }, { 44095, 10, -4 }, { 4358, 10, -3 }, { 35466, 10, -4 } }, z { { -11702, 10, -4 }, { 11579, 10, -4 }, { 8653, 10, -4 }, { 6414, 10, -4 }, { -743, 10, -3 }, { -2163, 10, -4 }, { 1469, 10, -4 }, { 3295, 10, -4 }, { 1231, 10, -4 }, { -6158, 10, -4 }, { -17809, 10, -4 }, { 635, 10, -3 }, { 1047, 10, -4 }, { -10631, 10, -4 }, { -2927, 10, -4 }, { -19799, 10, -4 }, { 3476, 10, -4 }, { -9621, 10, -4 }, { 11154, 10, -4 }, { 662, 10, -4 }, { -1388, 10, -4 }, { -2184, 10, -4 }, { -199, 10, -4 }, { 232, 10, -3 }, { -14445, 10, -4 }, { 4713, 10, -4 }, { 572, 10, -4 }, { 5269, 10, -4 }, { 3523, 10, -4 }, { 5792, 10, -4 }, { 351, 10, -3 }, { 7726, 10, -4 }, { -421, 10, -4 }, { 10877, 10, -4 }, { 13124, 10, -4 }, { -5875, 10, -4 }, { -16076, 10, -4 }, { -27171, 10, -4 }, { 14232, 10, -4 }, { 10588, 10, -4 }, { 4154, 10, -4 }, { -11245, 10, -4 }, { -20802, 10, -4 }, { -27745, 10, -4 }, { -23326, 10, -4 }, { 1259, 10, -4 }, { 12731, 10, -4 }, { -19041, 10, -4 }, { -10744, 10, -4 }, { 21332, 10, -4 }, { 10333, 10, -4 }, { -7235, 10, -4 }, { 3799, 10, -4 }, { 6861, 10, -4 }, { 3046, 10, -4 }, { -23401, 10, -4 }, { -16537, 10, -4 }, { -992, 10, -4 }, { 7058, 10, -4 }, { 4062, 10, -4 }, { 4154, 10, -4 }, { -19587, 10, -4 }, { 19706, 10, -4 }, { 194, 10, -3 }, { 12949, 10, -4 }, { 5024, 10, -4 }, { 20119, 10, -4 }, { 18481, 10, -4 }, { 2196, 10, -4 }, { -11545, 10, -4 }, { -12689, 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 "03967C6900000001" }, { 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 { 938525, 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 { 71224, 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 { "10050765 1 18123472683848133425", "102385 1 18050005485073897013", "10290309 65 18339348675152421164", "11014199 57 17257086499109253914", "11115154 58 16549148327862985575", "11135926 11 18410568492695401509", "11297750 10 17828208692804833901", "11445158 3 17677614340167395861", "11488393 25 18194677073219330291", "11534866 41 17968392212384913803", "11578080 2 16880174634451033989", "13140716 1 18196940092316215929", "13540713 4 17971190327711832325", "14028597 1 17775294824219084009", "14444916 359 18410860954320125190", "14725015 67 18340497660445378390", "14790565 3 18339360867868437128", "14866123 147 18197773521386447166", "14910700 183 18410857685016296640", "150020 26 17909518711561077370", "15420108 30 17988920072631097311", "15775530 1 18049156666455395085", "15815584 197 18268175148081571295", "15927050 60 18343021133298186399", "16090146 7 18124906643993874888", "16728300 4 17971170561918512258", "20028762 73 18200310073479392447", "21033648 29 18057598970147060105", "21583282 1 17170968233837048900", "21703447 108 18046344137371035635", "21792938 169 18408881859355332007", "22311459 1 18411420627208608017", "22956985 138 18120096078727015982", "23516275 137 18263663813123123730", "23559900 14 17904756679282536435", "249999 5 18341052908699796755", "3178227 256 18269567172989249473", "3383291 50 18267579298773458898", "3411729 13 18271812285232723831", "3418910 222 17690565187738696914", "4093350 32 16845304791433615669", "4461854 278 18049741890436670643", "5104073 3 18126865815702043985", "5171179 24 17977389334707101187", "5265222 85 18197223757162011532", "5385378 56 18341901757920406427", "5776283 40 18339377305784770806", "6679774 75 18190465046000139762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69248, 10, -2 }, { 1414, 10, -2 }, { 776, 10, -2 }, { 124, 10, -2 }, { 1158, 10, -2 }, { 1374, 10, -2 }, { -36, 10, -2 }, { -961, 10, -2 }, { 713, 10, -2 }, { -1084, 10, -2 }, { -79, 10, -2 }, { -8, 10, -2 }, { 3, 10, -1 }, { -33, 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 { 1498751, 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 { 38, 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, 36, 64, 53, 12, 32, 25, 41, 40, 66, 51, 44, 50, 21, 27, 37, 47, 26, 57, 24, 42, 35, 68, 15, 18, 55, 60, 23, 45, 56, 54, 62, 38, 39, 28, 11, 16, 31, 59, 61, 48, 49, 6, 17, 8, 65, 4, 19, 29, 33, 58, 30, 3, 43, 46, 22, 20, 9, 34, 2, 52, 7, 5, 63, 13, 67, 10, 14 } } } } }, 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 { "44", "1 -0.68", "10 0.18", "13 -0.19", "14 0.3", "15 -0.18", "16 0.27", "17 0.27", "18 0.37", "19 -0.2", "2 -0.57", "20 -0.2", "21 -0.33", "22 0.48", "24 -0.15", "25 0.28", "26 0.69", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.06", "32 -0.04", "33 0.11", "34 0.28", "35 0.18", "36 0.18", "4 -0.02", "41 0.1", "5 -0.81", "50 0.1", "51 0.1", "52 0.1", "53 0.1", "55 0.27", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.37", "62 0.4", "7 0.03", "8 -0.49", "9 -0.41" } }, { 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 { 92, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 4 9 31 32 33 rings", "5 7 15 21 23 24 rings", "6 23 24 27 28 29 30 rings", "6 5 10 11 12 16 17 rings", "6 6 10 14 15 21 22 rings" } } }, count { heavy-atom 36, 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 2 } } }