PC-Compounds ::= { { id { id cid 24747525 }, 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 }, element { s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 6, 8, 12, 24, 24, 24, 20, 9, 11, 10, 13, 28, 12, 16, 14, 29, 30, 17, 20, 31, 32, 15, 33, 34, 18, 35, 36, 19, 37, 21, 38, 22, 39, 40, 21, 24, 25, 41, 23, 42, 43, 26, 44, 45, 46, 47, 48, 27, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 13, bottom 10, below 28, 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 }, conformers { { x { { 2744, 10, -4 }, { 59755, 10, -4 }, { 46953, 10, -4 }, { 46494, 10, -4 }, { 706, 10, -4 }, { 3942, 10, -4 }, { -4408, 10, -4 }, { -8399, 10, -4 }, { -1845, 10, -4 }, { 13031, 10, -4 }, { -1347, 10, -3 }, { 16722, 10, -4 }, { -744, 10, -3 }, { -27492, 10, -4 }, { -37712, 10, -4 }, { 22959, 10, -4 }, { 29833, 10, -4 }, { -51982, 10, -4 }, { 36355, 10, -4 }, { -5157, 10, -4 }, { 39757, 10, -4 }, { -53849, 10, -4 }, { -50512, 10, -4 }, { 47175, 10, -4 }, { -3819, 10, -4 }, { -51662, 10, -4 }, { -48677, 10, -4 }, { -384, 10, -3 }, { -6628, 10, -4 }, { -14139, 10, -4 }, { -2973, 10, -4 }, { -18258, 10, -4 }, { -30712, 10, -4 }, { -27089, 10, -4 }, { -34739, 10, -4 }, { -37764, 10, -4 }, { 20438, 10, -4 }, { 32392, 10, -4 }, { -58587, 10, -4 }, { -55401, 10, -4 }, { 50166, 10, -4 }, { -47886, 10, -4 }, { -64326, 10, -4 }, { -57288, 10, -4 }, { -40346, 10, -4 }, { 5155, 10, -4 }, { -2965, 10, -4 }, { -12681, 10, -4 }, { -44679, 10, -4 }, { -61764, 10, -4 }, { -5571, 10, -3 }, { -3853, 10, -3 }, { -4952, 10, -3 } }, y { { 25155, 10, -4 }, { -6755, 10, -4 }, { -14987, 10, -4 }, { -23361, 10, -4 }, { 23398, 10, -4 }, { 38148, 10, -4 }, { -26723, 10, -4 }, { 14875, 10, -4 }, { 1235, 10, -4 }, { 326, 10, -3 }, { 20446, 10, -4 }, { 15579, 10, -4 }, { -8515, 10, -4 }, { 15235, 10, -4 }, { 19184, 10, -4 }, { -5708, 10, -4 }, { 1951, 10, -3 }, { 14621, 10, -4 }, { -2062, 10, -4 }, { -22968, 10, -4 }, { 10465, 10, -4 }, { -393, 10, -4 }, { -8979, 10, -4 }, { -11576, 10, -4 }, { -32734, 10, -4 }, { -23882, 10, -4 }, { -32468, 10, -4 }, { -2207, 10, -4 }, { 1813, 10, -3 }, { 31358, 10, -4 }, { -6747, 10, -4 }, { -7257, 10, -4 }, { 19178, 10, -4 }, { 4329, 10, -4 }, { 15177, 10, -4 }, { 30105, 10, -4 }, { -15343, 10, -4 }, { 29165, 10, -4 }, { 17794, 10, -4 }, { 19956, 10, -4 }, { 13287, 10, -4 }, { -3595, 10, -4 }, { -2137, 10, -4 }, { -6406, 10, -4 }, { -6902, 10, -4 }, { -30402, 10, -4 }, { -42899, 10, -4 }, { -32171, 10, -4 }, { -26497, 10, -4 }, { -26148, 10, -4 }, { -30341, 10, -4 }, { -3065, 10, -3 }, { -43081, 10, -4 } }, z { { -937, 10, -3 }, { 3732, 10, -4 }, { 19183, 10, -4 }, { -881, 10, -4 }, { -23602, 10, -4 }, { -3117, 10, -4 }, { 6951, 10, -4 }, { -507, 10, -4 }, { 1621, 10, -4 }, { 17, 10, -3 }, { 12353, 10, -4 }, { -5227, 10, -4 }, { -8656, 10, -4 }, { 15373, 10, -4 }, { 4664, 10, -4 }, { 3843, 10, -4 }, { -7036, 10, -4 }, { 7887, 10, -4 }, { 2073, 10, -4 }, { -4738, 10, -4 }, { -3303, 10, -4 }, { 10282, 10, -4 }, { -1932, 10, -4 }, { 5963, 10, -4 }, { -16132, 10, -4 }, { 1296, 10, -4 }, { -10894, 10, -4 }, { 1184, 10, -3 }, { 20592, 10, -4 }, { 1172, 10, -3 }, { -18515, 10, -4 }, { -9728, 10, -4 }, { 25085, 10, -4 }, { 16313, 10, -4 }, { -5089, 10, -4 }, { 36, 10, -2 }, { 8152, 10, -4 }, { -11241, 10, -4 }, { -278, 10, -4 }, { 16846, 10, -4 }, { -4655, 10, -4 }, { 18898, 10, -4 }, { 13047, 10, -4 }, { -10161, 10, -4 }, { -5365, 10, -4 }, { -21915, 10, -4 }, { -12193, 10, -4 }, { -22502, 10, -4 }, { 9333, 10, -4 }, { 4897, 10, -4 }, { -19007, 10, -4 }, { -14574, 10, -4 }, { -8355, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01799E0500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 370044, 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 { 40685, 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 { "11513181 2 17560239094923397287", "11578080 2 17128454534247746216", "11756154 67 17908995301182909086", "12422481 6 18130224861172251847", "12788726 201 18129392663960594518", "12839892 36 18271243820514803811", "13140716 1 18411698764214592240", "14117953 113 18267589009937043357", "14178342 30 18128554669214300697", "15420108 30 17908147581695453657", "16120349 21 18268427941366983930", "17349148 13 18410584993611651401", "17818456 19 18127974311521025847", "19591789 44 18409446968563667685", "20028762 73 18272652337849537343", "25147074 1 18335703892700655188", "338550 245 18412550902853285983", "392239 28 17704354359959900481", "439807 62 18263928920860410371", "465052 167 18042138586692696440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51509, 10, -2 }, { 117, 10, -1 }, { 415, 10, -2 }, { 138, 10, -2 }, { 317, 10, -2 }, { 89, 10, -2 }, { -2, 10, -1 }, { 583, 10, -2 }, { 347, 10, -2 }, { 209, 10, -2 }, { -118, 10, -2 }, { -6, 10, -2 }, { -16, 10, -2 }, { -251, 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 { 1040879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 20, 9, 72, 60, 58, 29, 1, 30, 38, 14, 44, 49, 43, 61, 26, 69, 47, 18, 71, 21, 23, 42, 46, 39, 74, 55, 2, 13, 40, 27, 63, 19, 57, 11, 53, 65, 66, 70, 5, 54, 25, 36, 6, 73, 33, 64, 15, 62, 22, 35, 4, 48, 7, 28, 10, 56, 31, 51, 41, 45, 24, 68, 16, 37, 12, 8, 67, 52, 50, 17, 59, 32, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 1.45", "10 -0.14", "11 0.36", "12 -0.01", "13 0.06", "16 -0.15", "17 -0.15", "19 -0.14", "2 -0.34", "20 0.45", "21 -0.15", "24 1.16", "25 0.06", "3 -0.34", "37 0.15", "38 0.15", "4 -0.34", "41 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.85", "9 0.5" } }, { 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 { 104, 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 { "8", "1 27 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 14 15 18 hydrophobe", "3 22 23 26 hydrophobe", "5 1 8 9 10 12 rings", "6 10 12 16 17 19 21 rings" } } }, count { heavy-atom 27, 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 3 } } }