PC-Compounds ::= { { id { id cid 69128356 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 40 }, aid2 { 17, 18, 16, 62, 16, 25, 26, 9, 12, 44, 13, 22, 25, 35, 40, 10, 16, 41, 11, 42, 43, 14, 15, 19, 23, 17, 45, 46, 20, 47, 21, 48, 49, 50, 20, 21, 24, 26, 51, 52, 28, 53, 54, 27, 55, 29, 56, 31, 30, 29, 57, 58, 59, 60, 61, 32, 33, 34, 35, 36, 63, 37, 64, 38, 65, 66, 39, 67, 39, 68, 40, 69, 70, 71 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 16, below 41, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 31649, 10, -4 }, { -25945, 10, -4 }, { -18078, 10, -4 }, { 4669, 10, -3 }, { -13165, 10, -4 }, { -28799, 10, -4 }, { 47381, 10, -4 }, { 47387, 10, -4 }, { -30516, 10, -4 }, { -23897, 10, -4 }, { -9082, 10, -4 }, { -36926, 10, -4 }, { 51561, 10, -4 }, { -17, 10, -4 }, { -4458, 10, -4 }, { -24162, 10, -4 }, { 39674, 10, -4 }, { 18294, 10, -4 }, { -34777, 10, -4 }, { 1367, 10, -3 }, { 923, 10, -3 }, { 45411, 10, -4 }, { -47387, 10, -4 }, { -43087, 10, -4 }, { 45286, 10, -4 }, { -23929, 10, -4 }, { -55698, 10, -4 }, { 58153, 10, -4 }, { -53548, 10, -4 }, { -25221, 10, -4 }, { 41144, 10, -4 }, { -14529, 10, -4 }, { -3712, 10, -3 }, { 27695, 10, -4 }, { 50516, 10, -4 }, { -15736, 10, -4 }, { -38327, 10, -4 }, { 24081, 10, -4 }, { -27635, 10, -4 }, { 34216, 10, -4 }, { -41095, 10, -4 }, { -28618, 10, -4 }, { -25452, 10, -4 }, { -20851, 10, -4 }, { 58077, 10, -4 }, { 57459, 10, -4 }, { -3434, 10, -4 }, { -11383, 10, -4 }, { 43211, 10, -4 }, { 34038, 10, -4 }, { 20398, 10, -4 }, { 12778, 10, -4 }, { 37422, 10, -4 }, { 4207, 10, -3 }, { -4955, 10, -3 }, { -4088, 10, -3 }, { -6378, 10, -3 }, { 56416, 10, -4 }, { 61946, 10, -4 }, { 66094, 10, -4 }, { -59766, 10, -4 }, { -21789, 10, -4 }, { -5164, 10, -4 }, { -46511, 10, -4 }, { 19963, 10, -4 }, { 6116, 10, -3 }, { -7419, 10, -4 }, { -47713, 10, -4 }, { 13665, 10, -4 }, { -28608, 10, -4 }, { 31922, 10, -4 } }, y { { -26523, 10, -4 }, { -44345, 10, -4 }, { -23344, 10, -4 }, { -2982, 10, -4 }, { 8146, 10, -4 }, { -14058, 10, -4 }, { -6103, 10, -4 }, { 38573, 10, -4 }, { -28206, 10, -4 }, { -36451, 10, -4 }, { -33817, 10, -4 }, { -6847, 10, -4 }, { -19862, 10, -4 }, { -4146, 10, -3 }, { -23725, 10, -4 }, { -31348, 10, -4 }, { -29298, 10, -4 }, { -28922, 10, -4 }, { 6766, 10, -4 }, { -39012, 10, -4 }, { -21278, 10, -4 }, { -93, 10, -4 }, { -1337, 10, -3 }, { 13857, 10, -4 }, { 1232, 10, -4 }, { 13869, 10, -4 }, { -6278, 10, -4 }, { 6273, 10, -4 }, { 7336, 10, -4 }, { 28063, 10, -4 }, { 15293, 10, -4 }, { 344, 10, -2 }, { 34997, 10, -4 }, { 18776, 10, -4 }, { 25476, 10, -4 }, { 47672, 10, -4 }, { 48268, 10, -4 }, { 32146, 10, -4 }, { 54606, 10, -4 }, { 41575, 10, -4 }, { -30805, 10, -4 }, { -34536, 10, -4 }, { -47166, 10, -4 }, { -9391, 10, -4 }, { -21953, 10, -4 }, { -21428, 10, -4 }, { -4947, 10, -3 }, { -17728, 10, -4 }, { -39656, 10, -4 }, { -27895, 10, -4 }, { -45396, 10, -4 }, { -13403, 10, -4 }, { 7355, 10, -4 }, { -7895, 10, -4 }, { -23929, 10, -4 }, { 239, 10, -2 }, { -11371, 10, -4 }, { 1073, 10, -3 }, { 14093, 10, -4 }, { -1192, 10, -4 }, { 12752, 10, -4 }, { -46368, 10, -4 }, { 29217, 10, -4 }, { 30688, 10, -4 }, { 11156, 10, -4 }, { 23401, 10, -4 }, { 52599, 10, -4 }, { 53568, 10, -4 }, { 351, 10, -2 }, { 6491, 10, -3 }, { 52137, 10, -4 } }, z { { -8426, 10, -4 }, { 24102, 10, -4 }, { 27533, 10, -4 }, { -19846, 10, -4 }, { 2642, 10, -4 }, { 4503, 10, -4 }, { 3514, 10, -4 }, { -5183, 10, -4 }, { 7146, 10, -4 }, { -3952, 10, -4 }, { -5164, 10, -4 }, { -4047, 10, -4 }, { 328, 10, -3 }, { 2183, 10, -4 }, { -13612, 10, -4 }, { 2055, 10, -3 }, { 3042, 10, -4 }, { -7364, 10, -4 }, { -6191, 10, -4 }, { 1083, 10, -4 }, { -14713, 10, -4 }, { 16743, 10, -4 }, { -10574, 10, -4 }, { -14863, 10, -4 }, { -837, 10, -3 }, { 467, 10, -4 }, { -19247, 10, -4 }, { 21895, 10, -4 }, { -21391, 10, -4 }, { 4892, 10, -4 }, { -7059, 10, -4 }, { 11223, 10, -4 }, { 2681, 10, -4 }, { -6479, 10, -4 }, { -6377, 10, -4 }, { 15344, 10, -4 }, { 6801, 10, -4 }, { -5252, 10, -4 }, { 13133, 10, -4 }, { -4649, 10, -4 }, { 8375, 10, -4 }, { -13666, 10, -4 }, { -2113, 10, -4 }, { 8716, 10, -4 }, { 1183, 10, -3 }, { -583, 10, -3 }, { 8676, 10, -4 }, { -19453, 10, -4 }, { 2499, 10, -4 }, { 12355, 10, -4 }, { 6734, 10, -4 }, { -21306, 10, -4 }, { 16494, 10, -4 }, { 2368, 10, -3 }, { -9382, 10, -4 }, { -18367, 10, -4 }, { -24416, 10, -4 }, { 31742, 10, -4 }, { 15303, 10, -4 }, { 22969, 10, -4 }, { -28461, 10, -4 }, { 32753, 10, -4 }, { 13094, 10, -4 }, { -447, 10, -4 }, { -6976, 10, -4 }, { -6905, 10, -4 }, { 20296, 10, -4 }, { 5442, 10, -4 }, { -4816, 10, -4 }, { 16425, 10, -4 }, { -3698, 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 "041ED0A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1474229, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66034, 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 { "10439779 11 18267293241177374186", "11059048 146 18269009604307966212", "11513181 2 17916026750671222862", "12788726 201 18342456001606444636", "12925494 130 18124032330412489385", "1361 2 17762346811923783128", "13617811 41 18269537460315824405", "14251764 38 18411421674478573198", "14394314 77 18051988205560391163", "15264996 55 17539672617459755370", "15320291 9 18409730681530271132", "15320467 1 18411985801364004772", "15351339 4 18192412276951015767", "15721738 15 18266997562586054141", "15968369 153 18200866391744624862", "16112460 7 18048318851289455775", "16628084 112 18338517444304527885", "16708801 149 18337103480228408180", "20764821 26 18339929340896385734", "23398203 216 18193579791054322473", "25265897 201 17054733027404552101", "325973 47 18411982459779078572", "3493558 16 18335138704293734868", "354706 109 18053350294324866552", "373842 8 18410003364782065118", "50080093 196 17905048049642110953", "508706 21 18342189833945560870", "56638632 10 17474683117994082699", "6036956 94 18409734001540069149", "6371009 1 18339063922403384060" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77889, 10, -2 }, { 1285, 10, -2 }, { 847, 10, -2 }, { 196, 10, -2 }, { 825, 10, -2 }, { 464, 10, -2 }, { 72, 10, -2 }, { 531, 10, -2 }, { -246, 10, -2 }, { -347, 10, -2 }, { 323, 10, -2 }, { -8, 10, -1 }, { -75, 10, -2 }, { -101, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1681846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4232, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 54, 94, 86, 119, 75, 36, 123, 47, 88, 13, 110, 48, 89, 33, 34, 14, 53, 22, 73, 120, 125, 2, 71, 31, 44, 106, 109, 113, 27, 98, 115, 127, 117, 49, 21, 67, 56, 41, 77, 118, 80, 64, 29, 62, 111, 108, 59, 6, 81, 97, 4, 107, 101, 112, 93, 52, 45, 20, 65, 69, 76, 100, 126, 102, 18, 129, 30, 28, 35, 40, 116, 66, 121, 104, 122, 114, 82, 32, 24, 60, 96, 92, 25, 11, 19, 17, 103, 91, 84, 42, 70, 87, 79, 124, 43, 78, 37, 8, 72, 61, 50, 5, 7, 74, 51, 55, 68, 46, 57, 39, 16, 63, 90, 38, 105, 58, 12, 23, 83, 10, 95, 9, 3, 128, 85, 99, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.36", "10 0.14", "11 -0.14", "12 0.1", "13 0.3", "14 -0.15", "15 -0.15", "16 0.66", "17 0.28", "18 0.08", "19 0.09", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.3", "23 -0.15", "24 -0.15", "25 0.54", "26 0.4", "27 -0.15", "29 -0.15", "3 -0.57", "30 0.09", "31 0.09", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.16", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.16", "44 0.4", "47 0.15", "48 0.15", "5 -0.57", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.87", "61 0.15", "62 0.5", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "8 -0.62", "9 0.43" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 8 acceptor", "3 2 3 16 anion", "6 11 14 15 18 20 21 rings", "6 12 19 23 24 27 29 rings", "6 30 32 33 36 37 39 rings", "6 8 31 34 35 38 40 rings" } } }, count { heavy-atom 40, 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 5 } } }