PC-Compounds ::= { { id { id cid 59857949 }, 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 }, element { s, s, s, o, o, o, o, o, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 28, 29, 30, 30, 30, 31, 34, 34, 34 }, aid2 { 17, 22, 24, 27, 29, 33, 19, 25, 12, 34, 31, 32, 17, 19, 20, 18, 25, 39, 14, 27, 30, 26, 27, 31, 32, 46, 28, 33, 33, 53, 54, 18, 35, 19, 36, 21, 23, 22, 24, 37, 38, 40, 41, 42, 43, 44, 26, 28, 29, 45, 47, 48, 49, 32, 50, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 9, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 17, bottom 19, below 36, parity clockwise, type tetrahedral }, planar { left 12, ltop -1, lbottom 6, right 26, rtop 28, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { -5479, 10, -4 }, { 34794, 10, -4 }, { -56641, 10, -4 }, { -1769, 10, -3 }, { -52071, 10, -4 }, { -55422, 10, -4 }, { 791, 10, -2 }, { 92032, 10, -4 }, { -3812, 10, -4 }, { -31731, 10, -4 }, { 58391, 10, -4 }, { -57004, 10, -4 }, { 58486, 10, -4 }, { 7219, 10, -3 }, { -46794, 10, -4 }, { -44161, 10, -4 }, { -9438, 10, -4 }, { -23241, 10, -4 }, { -15139, 10, -4 }, { 93, 10, -2 }, { 17349, 10, -4 }, { 12508, 10, -4 }, { 13543, 10, -4 }, { 32144, 10, -4 }, { -45253, 10, -4 }, { -51873, 10, -4 }, { 52508, 10, -4 }, { -5236, 10, -3 }, { -5816, 10, -3 }, { 51628, 10, -4 }, { 72193, 10, -4 }, { 79836, 10, -4 }, { -48464, 10, -4 }, { -61268, 10, -4 }, { -6699, 10, -4 }, { -28833, 10, -4 }, { 17221, 10, -4 }, { 15404, 10, -4 }, { -27673, 10, -4 }, { 7521, 10, -4 }, { 23982, 10, -4 }, { 12161, 10, -4 }, { 37363, 10, -4 }, { 36605, 10, -4 }, { -63073, 10, -4 }, { 76301, 10, -4 }, { 47619, 10, -4 }, { 43453, 10, -4 }, { 58408, 10, -4 }, { -7195, 10, -3 }, { -56238, 10, -4 }, { -60069, 10, -4 }, { -39285, 10, -4 }, { -45653, 10, -4 } }, y { { -22441, 10, -4 }, { 3715, 10, -4 }, { 35176, 10, -4 }, { 4352, 10, -4 }, { -9893, 10, -4 }, { -24171, 10, -4 }, { -8591, 10, -4 }, { 4268, 10, -4 }, { -9541, 10, -4 }, { -10601, 10, -4 }, { 13148, 10, -4 }, { -10741, 10, -4 }, { -3029, 10, -4 }, { 12704, 10, -4 }, { 20512, 10, -4 }, { 43818, 10, -4 }, { -21735, 10, -4 }, { -159, 10, -2 }, { -4944, 10, -4 }, { -5974, 10, -4 }, { -12258, 10, -4 }, { -22649, 10, -4 }, { 544, 10, -3 }, { -957, 10, -3 }, { -818, 10, -3 }, { -2689, 10, -4 }, { 4638, 10, -4 }, { 12052, 10, -4 }, { 18154, 10, -4 }, { 21742, 10, -4 }, { -266, 10, -3 }, { 5151, 10, -4 }, { 32937, 10, -4 }, { -32244, 10, -4 }, { -30669, 10, -4 }, { -22431, 10, -4 }, { -21001, 10, -4 }, { -32641, 10, -4 }, { -8542, 10, -4 }, { 14343, 10, -4 }, { 8359, 10, -4 }, { 2763, 10, -4 }, { -18612, 10, -4 }, { -6974, 10, -4 }, { 13688, 10, -4 }, { 18267, 10, -4 }, { 15811, 10, -4 }, { 27279, 10, -4 }, { 29237, 10, -4 }, { -3005, 10, -3 }, { -30587, 10, -4 }, { -42736, 10, -4 }, { 42932, 10, -4 }, { 53257, 10, -4 } }, z { { -6814, 10, -4 }, { -6874, 10, -4 }, { -1821, 10, -3 }, { 29327, 10, -4 }, { 15554, 10, -4 }, { -11894, 10, -4 }, { -23173, 10, -4 }, { -4383, 10, -4 }, { 16288, 10, -4 }, { 3861, 10, -4 }, { 285, 10, -3 }, { -15591, 10, -4 }, { -14908, 10, -4 }, { 3928, 10, -4 }, { 665, 10, -4 }, { 3632, 10, -4 }, { 10783, 10, -4 }, { 14521, 10, -4 }, { 22036, 10, -4 }, { 15219, 10, -4 }, { 6271, 10, -4 }, { -3801, 10, -4 }, { 24067, 10, -4 }, { 4985, 10, -4 }, { 5576, 10, -4 }, { -6785, 10, -4 }, { -6328, 10, -4 }, { -8729, 10, -4 }, { -19651, 10, -4 }, { 12393, 10, -4 }, { -14942, 10, -4 }, { -4586, 10, -4 }, { -329, 10, -3 }, { -21997, 10, -4 }, { 16523, 10, -4 }, { 21333, 10, -4 }, { -13544, 10, -4 }, { -367, 10, -4 }, { -5239, 10, -4 }, { 21942, 10, -4 }, { 2283, 10, -3 }, { 346, 10, -2 }, { 1639, 10, -4 }, { 14634, 10, -4 }, { -28182, 10, -4 }, { 11347, 10, -4 }, { 20668, 10, -4 }, { 7668, 10, -4 }, { 16638, 10, -4 }, { -22918, 10, -4 }, { -31575, 10, -4 }, { -19173, 10, -4 }, { 12486, 10, -4 }, { 221, 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 "03915C1D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 75457, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71325, 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 13623522463543506047", "10533779 1 17750501889665773621", "10670039 82 18260263062428888625", "11135926 11 17489316264966539079", "11181472 205 17676211248368165940", "11410812 94 18409727353647911312", "11477941 20 18338507638893483573", "12013929 27 17703227458903990175", "12422481 6 12973597841888004882", "12988421 55 16225762987500139827", "13690498 29 18059847424766725487", "13914758 101 18334858312561568234", "14068700 675 13038901140481395666", "14118638 360 17967247598767309827", "14950920 106 8790591625123160343", "15183329 4 18413387657351667698", "16728433 281 18263657186448008244", "17780758 139 8935003681391165919", "18603816 31 12535345736162360031", "19303781 99 12606816156362849893", "208703 8 11599417210647272309", "21033650 10 18410853261764517267", "21223535 225 18333166159407282204", "21859007 373 18410006650944217304", "22122407 14 17386301985852596308", "23559900 14 17202766024724252106", "2838139 119 18187366557855744228", "392239 28 15647052668444395087", "397830 11 9727337001694353118", "4169191 19 16732698346503243490", "4173938 306 17846486029697655338", "437795 83 18409728465210965597", "445580 204 18113617867557989029", "54039377 194 15051732032303377983", "6086070 43 18341891875543887912", "6201320 215 18261949644557424480", "6376802 90 18260559913051708306", "999808 66 8214145149000488456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64206, 10, -2 }, { 2375, 10, -2 }, { 37, 10, -1 }, { 236, 10, -2 }, { 3782, 10, -2 }, { 284, 10, -2 }, { 47, 10, -2 }, { 108, 10, -1 }, { -1525, 10, -2 }, { -924, 10, -2 }, { -107, 10, -2 }, { -9, 10, -1 }, { -5, 10, -1 }, { 73, 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 { 1326476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 371, 10, 0 } } } } }, 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 { 3, 75, 64, 37, 62, 138, 66, 23, 12, 117, 132, 45, 76, 135, 55, 101, 79, 150, 128, 115, 67, 44, 130, 151, 25, 65, 148, 69, 123, 99, 92, 19, 136, 27, 118, 28, 97, 86, 152, 131, 54, 119, 159, 73, 39, 120, 126, 121, 155, 156, 134, 89, 111, 52, 38, 143, 71, 31, 61, 30, 122, 139, 24, 158, 137, 34, 157, 18, 91, 133, 82, 100, 145, 95, 46, 107, 17, 35, 4, 74, 81, 26, 110, 153, 90, 57, 129, 113, 47, 105, 20, 116, 93, 80, 58, 29, 32, 60, 149, 21, 63, 108, 53, 109, 59, 140, 106, 22, 85, 83, 6, 40, 87, 144, 88, 51, 33, 112, 125, 141, 77, 72, 124, 11, 13, 142, 15, 104, 68, 78, 98, 96, 48, 103, 9, 36, 84, 147, 114, 16, 14, 127, 43, 154, 42, 102, 146, 2, 94, 5, 50, 10, 41, 56, 8, 49, 70, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.45", "10 -0.65", "11 -0.44", "12 -0.51", "13 -0.66", "14 -0.41", "15 -0.57", "16 -0.88", "17 0.44", "18 0.28", "19 0.58", "2 -0.37", "20 -0.03", "21 -0.28", "22 0.37", "23 0.14", "24 0.37", "25 0.63", "26 0.54", "27 0.64", "28 0.14", "29 -0.11", "3 -0.08", "30 0.37", "31 0.78", "32 0.63", "33 0.46", "34 0.28", "39 0.37", "4 -0.57", "45 0.15", "46 0.37", "5 -0.57", "53 0.4", "54 0.4", "6 -0.22", "7 -0.57", "8 -0.57", "9 -0.39" } }, { 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 { 86, 10, -1 } }, { 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 { "14", "1 10 donor", "1 12 acceptor", "1 13 donor", "1 14 donor", "1 16 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "3 15 16 33 cation", "4 9 17 18 19 rings", "5 3 15 28 29 33 rings", "6 1 9 17 20 21 22 rings", "6 11 13 14 27 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 28 } } }