PC-Compound ::= { id { id cid 60190037 }, 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, 72, 73, 74, 75, 76 }, element { o, o, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 22, 58, 23, 28, 37, 11, 34, 32, 40, 33, 41, 13, 14, 23, 15, 17, 20, 18, 21, 49, 23, 31, 56, 35, 13, 14, 15, 16, 44, 45, 42, 43, 46, 47, 18, 19, 18, 22, 48, 21, 24, 26, 50, 51, 25, 52, 53, 27, 54, 28, 55, 29, 30, 28, 57, 33, 59, 32, 60, 34, 35, 36, 36, 38, 39, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, double, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 22, bottom 18, below 48, 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, 72, 73, 74, 75, 76 }, conformers { { x { { -25511, 10, -4 }, { 20152, 10, -4 }, { 42586, 10, -4 }, { 53628, 10, -4 }, { -58417, 10, -4 }, { -49725, 10, -4 }, { 11819, 10, -4 }, { -24808, 10, -4 }, { -2124, 10, -4 }, { 30526, 10, -4 }, { 61473, 10, -4 }, { -1018, 10, -4 }, { 10126, 10, -4 }, { 48, 10, -3 }, { -14649, 10, -4 }, { 2416, 10, -4 }, { -21618, 10, -4 }, { -7479, 10, -4 }, { 14236, 10, -4 }, { -38233, 10, -4 }, { 11103, 10, -4 }, { -23728, 10, -4 }, { 20913, 10, -4 }, { 27258, 10, -4 }, { 20403, 10, -4 }, { -4381, 10, -3 }, { 36639, 10, -4 }, { 3325, 10, -3 }, { -44189, 10, -4 }, { -48588, 10, -4 }, { 41266, 10, -4 }, { -53747, 10, -4 }, { -49348, 10, -4 }, { 4162, 10, -3 }, { 53879, 10, -4 }, { -54127, 10, -4 }, { 38506, 10, -4 }, { 3206, 10, -3 }, { 59192, 10, -4 }, { -57734, 10, -4 }, { -44679, 10, -4 }, { 3172, 10, -4 }, { -7645, 10, -4 }, { 6899, 10, -4 }, { 18976, 10, -4 }, { -17778, 10, -4 }, { -13427, 10, -4 }, { -28068, 10, -4 }, { -7078, 10, -4 }, { -45176, 10, -4 }, { -38545, 10, -4 }, { -15234, 10, -4 }, { -3277, 10, -3 }, { 30163, 10, -4 }, { 17148, 10, -4 }, { 31501, 10, -4 }, { 46674, 10, -4 }, { -26745, 10, -4 }, { -40367, 10, -4 }, { -48046, 10, -4 }, { -58149, 10, -4 }, { 47152, 10, -4 }, { 35777, 10, -4 }, { 30566, 10, -4 }, { 21823, 10, -4 }, { 34372, 10, -4 }, { 32532, 10, -4 }, { 53407, 10, -4 }, { 69663, 10, -4 }, { 58622, 10, -4 }, { -63952, 10, -4 }, { -47376, 10, -4 }, { -61865, 10, -4 }, { -33998, 10, -4 }, { -50581, 10, -4 }, { -45742, 10, -4 } }, y { { -44792, 10, -4 }, { 24352, 10, -4 }, { -53478, 10, -4 }, { 50224, 10, -4 }, { 1056, 10, -3 }, { 3976, 10, -3 }, { 11206, 10, -4 }, { -11323, 10, -4 }, { -40382, 10, -4 }, { 24056, 10, -4 }, { 43413, 10, -4 }, { -3766, 10, -4 }, { 474, 10, -3 }, { 4812, 10, -4 }, { -2222, 10, -4 }, { -18794, 10, -4 }, { -2569, 10, -3 }, { -28171, 10, -4 }, { -25265, 10, -4 }, { -7697, 10, -4 }, { -38913, 10, -4 }, { -3079, 10, -3 }, { 2031, 10, -3 }, { -21208, 10, -4 }, { -48616, 10, -4 }, { 3861, 10, -4 }, { -30822, 10, -4 }, { -44316, 10, -4 }, { 16608, 10, -4 }, { 1829, 10, -4 }, { 33112, 10, -4 }, { 12541, 10, -4 }, { 27321, 10, -4 }, { 43995, 10, -4 }, { 33234, 10, -4 }, { 25288, 10, -4 }, { -67139, 10, -4 }, { 49974, 10, -4 }, { 23786, 10, -4 }, { -2725, 10, -4 }, { 41127, 10, -4 }, { -485, 10, -4 }, { 11836, 10, -4 }, { 1176, 10, -3 }, { -636, 10, -4 }, { 8247, 10, -4 }, { -4224, 10, -4 }, { -31444, 10, -4 }, { -49186, 10, -4 }, { -16087, 10, -4 }, { -5543, 10, -4 }, { -28484, 10, -4 }, { -26711, 10, -4 }, { -10752, 10, -4 }, { -58942, 10, -4 }, { 18083, 10, -4 }, { -27628, 10, -4 }, { -47895, 10, -4 }, { 17635, 10, -4 }, { -8283, 10, -4 }, { 33637, 10, -4 }, { -73019, 10, -4 }, { -70747, 10, -4 }, { -68824, 10, -4 }, { 49523, 10, -4 }, { 60556, 10, -4 }, { 44991, 10, -4 }, { 24365, 10, -4 }, { 25868, 10, -4 }, { 13514, 10, -4 }, { -9626, 10, -4 }, { -6182, 10, -4 }, { -2467, 10, -4 }, { 38753, 10, -4 }, { 35318, 10, -4 }, { 51662, 10, -4 } }, z { { -23602, 10, -4 }, { 16899, 10, -4 }, { 12334, 10, -4 }, { 4802, 10, -4 }, { 28664, 10, -4 }, { -8082, 10, -4 }, { 277, 10, -4 }, { -7639, 10, -4 }, { -2508, 10, -4 }, { -4069, 10, -4 }, { -4427, 10, -4 }, { -612, 10, -3 }, { -12597, 10, -4 }, { 6691, 10, -4 }, { -13358, 10, -4 }, { -3823, 10, -4 }, { -9793, 10, -4 }, { -5505, 10, -4 }, { 504, 10, -4 }, { -12079, 10, -4 }, { 117, 10, -3 }, { -24132, 10, -4 }, { 5297, 10, -4 }, { 4074, 10, -4 }, { 5092, 10, -4 }, { -4206, 10, -4 }, { 8014, 10, -4 }, { 8493, 10, -4 }, { -9859, 10, -4 }, { 8741, 10, -4 }, { -2372, 10, -4 }, { 16033, 10, -4 }, { -2566, 10, -4 }, { 594, 10, -3 }, { -8575, 10, -4 }, { 10379, 10, -4 }, { 12622, 10, -4 }, { 15364, 10, -4 }, { -18545, 10, -4 }, { 33825, 10, -4 }, { -21359, 10, -4 }, { 15877, 10, -4 }, { 8796, 10, -4 }, { -20356, 10, -4 }, { -16094, 10, -4 }, { -12543, 10, -4 }, { -24091, 10, -4 }, { -3001, 10, -4 }, { -2874, 10, -4 }, { -10582, 10, -4 }, { -22843, 10, -4 }, { -3066, 10, -3 }, { -28717, 10, -4 }, { 3823, 10, -4 }, { 5318, 10, -4 }, { -12231, 10, -4 }, { 10722, 10, -4 }, { -32734, 10, -4 }, { -1996, 10, -3 }, { 12641, 10, -4 }, { 16062, 10, -4 }, { 15875, 10, -4 }, { 2647, 10, -4 }, { 19977, 10, -4 }, { 11534, 10, -4 }, { 1701, 10, -3 }, { 25088, 10, -4 }, { -27822, 10, -4 }, { -20983, 10, -4 }, { -14798, 10, -4 }, { 28021, 10, -4 }, { 34689, 10, -4 }, { 43962, 10, -4 }, { -21871, 10, -4 }, { -28528, 10, -4 }, { -24147, 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 "03966D5500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1293726, 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 { 86459, 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 { "13540713 5 18272641360292904559", "14790565 3 18337667633125872604", "14955137 171 18048316643671373830", "15160629 57 18339079272785421670", "15200665 1 17977663439640841849", "15927050 60 18340491178749202974", "16067689 134 18412552003087989836", "16990350 14 18409164420320542708", "17627616 140 18412822486689365569", "18393751 57 18048326823477205753", "19304152 47 18261682587996949145", "21796203 349 18051153418099535067", "21987483 16 18336280015994462147", "22121540 332 17972633053711510931", "283562 15 17908694382640653839", "3552219 110 17539149263448684086", "42626532 9 17388565730076035313", "5252454 2 18201439216318632361", "563151 40 18195822974831061934", "6009941 240 17174345581976346987", "6058803 2 18271789242712764383", "6086070 43 17830991565635873231", "6703917 75 18047768271069141908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78364, 10, -2 }, { 1422, 10, -2 }, { 102, 10, -1 }, { 215, 10, -2 }, { 747, 10, -2 }, { 352, 10, -2 }, { 66, 10, -2 }, { -1508, 10, -2 }, { 395, 10, -2 }, { -1929, 10, -2 }, { 107, 10, -2 }, { 337, 10, -2 }, { 15, 10, -2 }, { -244, 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 { 1711206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4286, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 79, 26, 57, 41, 77, 76, 46, 29, 55, 62, 54, 23, 27, 44, 67, 47, 60, 50, 52, 21, 72, 49, 36, 39, 73, 78, 32, 43, 56, 61, 71, 40, 16, 75, 69, 17, 37, 22, 66, 15, 10, 31, 20, 18, 64, 38, 33, 30, 25, 14, 58, 4, 45, 7, 74, 65, 70, 68, 42, 51, 35, 11, 34, 59, 8, 9, 24, 53, 13, 12, 28, 63, 1, 3, 48, 19, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "49", "1 -0.68", "10 -0.49", "11 -0.41", "12 0.16", "13 0.22", "14 0.22", "15 0.27", "16 -0.16", "17 0.45", "18 -0.33", "2 -0.57", "20 0.41", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.06", "32 0.08", "33 0.08", "34 -0.04", "35 0.11", "36 -0.15", "37 0.28", "38 0.18", "39 0.18", "4 -0.02", "40 0.28", "41 0.28", "49 0.27", "5 -0.36", "54 0.15", "55 0.15", "56 0.37", "57 0.15", "58 0.4", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.51", "8 -0.81", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 cation", "1 9 donor", "4 7 12 13 14 rings", "5 4 11 31 34 35 rings", "5 9 16 18 19 21 rings", "6 19 21 24 25 27 28 rings", "6 26 29 30 32 33 36 rings", "6 8 12 15 16 17 18 rings" } } }, count { heavy-atom 41, 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 } }