PC-Compounds ::= { { id { id cid 46791625 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 19, 20, 22, 20, 21, 23, 26, 26, 29, 32, 28, 19, 21, 43, 27, 28, 55, 12, 13, 17, 33, 14, 34, 35, 16, 36, 37, 15, 38, 39, 16, 18, 40, 41, 42, 19, 20, 23, 24, 25, 44, 45, 46, 47, 48, 49, 50, 51, 52, 27, 53, 54, 29, 30, 31, 56, 32, 57, 58 }, order { single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 17, below 33, parity any, 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 }, conformers { { x { { 14319, 10, -4 }, { 30857, 10, -4 }, { 48594, 10, -4 }, { -11091, 10, -4 }, { -27554, 10, -4 }, { -33431, 10, -4 }, { -53995, 10, -4 }, { -54511, 10, -4 }, { 8221, 10, -4 }, { -52162, 10, -4 }, { 49314, 10, -4 }, { 58509, 10, -4 }, { 34785, 10, -4 }, { 54015, 10, -4 }, { 39225, 10, -4 }, { 30616, 10, -4 }, { 54553, 10, -4 }, { 3213, 10, -3 }, { 18529, 10, -4 }, { 38106, 10, -4 }, { -5678, 10, -4 }, { 35794, 10, -4 }, { -13931, 10, -4 }, { 24061, 10, -4 }, { 45429, 10, -4 }, { -36477, 10, -4 }, { -50804, 10, -4 }, { -53934, 10, -4 }, { -54911, 10, -4 }, { -56639, 10, -4 }, { -56792, 10, -4 }, { -55149, 10, -4 }, { 49377, 10, -4 }, { 68871, 10, -4 }, { 58444, 10, -4 }, { 281, 10, -2 }, { 33975, 10, -4 }, { 59396, 10, -4 }, { 56753, 10, -4 }, { 64668, 10, -4 }, { 48138, 10, -4 }, { 54902, 10, -4 }, { 1102, 10, -3 }, { 41051, 10, -4 }, { -10674, 10, -4 }, { -12341, 10, -4 }, { 1727, 10, -3 }, { 27426, 10, -4 }, { 18195, 10, -4 }, { 53901, 10, -4 }, { 49311, 10, -4 }, { 40506, 10, -4 }, { -56539, 10, -4 }, { -54784, 10, -4 }, { -51572, 10, -4 }, { -5766, 10, -3 }, { -57953, 10, -4 }, { -54612, 10, -4 } }, y { { 15956, 10, -4 }, { -25191, 10, -4 }, { -17208, 10, -4 }, { 371, 10, -3 }, { -1648, 10, -3 }, { -38628, 10, -4 }, { 18281, 10, -4 }, { -2676, 10, -4 }, { -9488, 10, -4 }, { -8304, 10, -4 }, { 37096, 10, -4 }, { 25816, 10, -4 }, { 35091, 10, -4 }, { 12034, 10, -4 }, { 10164, 10, -4 }, { 20791, 10, -4 }, { 50774, 10, -4 }, { -2195, 10, -4 }, { -484, 10, -4 }, { -15148, 10, -4 }, { -7154, 10, -4 }, { -38558, 10, -4 }, { -19818, 10, -4 }, { -48237, 10, -4 }, { -41538, 10, -4 }, { -26865, 10, -4 }, { -22457, 10, -4 }, { 586, 10, -4 }, { 14961, 10, -4 }, { 26217, 10, -4 }, { 37154, 10, -4 }, { 31801, 10, -4 }, { 36756, 10, -4 }, { 27589, 10, -4 }, { 25823, 10, -4 }, { 41713, 10, -4 }, { 3783, 10, -3 }, { 4266, 10, -4 }, { 11038, 10, -4 }, { 52445, 10, -4 }, { 58773, 10, -4 }, { 51644, 10, -4 }, { -19167, 10, -4 }, { -39695, 10, -4 }, { -26587, 10, -4 }, { -24467, 10, -4 }, { -45832, 10, -4 }, { -58586, 10, -4 }, { -47429, 10, -4 }, { -34601, 10, -4 }, { -51748, 10, -4 }, { -4027, 10, -3 }, { -25512, 10, -4 }, { -27334, 10, -4 }, { -4666, 10, -4 }, { 2655, 10, -3 }, { 47627, 10, -4 }, { 36042, 10, -4 } }, z { { 1613, 10, -4 }, { 1726, 10, -4 }, { -10587, 10, -4 }, { 255, 10, -3 }, { 1676, 10, -4 }, { -409, 10, -4 }, { 1126, 10, -3 }, { -17334, 10, -4 }, { -792, 10, -4 }, { 5051, 10, -4 }, { -2664, 10, -4 }, { 2509, 10, -4 }, { 2216, 10, -4 }, { -2604, 10, -4 }, { -1294, 10, -4 }, { 665, 10, -4 }, { 1654, 10, -4 }, { -2098, 10, -4 }, { -671, 10, -4 }, { -4197, 10, -4 }, { 735, 10, -4 }, { 345, 10, -4 }, { 1, 10, -4 }, { 169, 10, -4 }, { 11731, 10, -4 }, { 1276, 10, -4 }, { 3144, 10, -4 }, { -5507, 10, -4 }, { -1886, 10, -4 }, { -9603, 10, -4 }, { -622, 10, -4 }, { 11944, 10, -4 }, { -13648, 10, -4 }, { -611, 10, -4 }, { 13492, 10, -4 }, { -3416, 10, -4 }, { 12814, 10, -4 }, { 2947, 10, -4 }, { -1318, 10, -3 }, { -2195, 10, -4 }, { -2188, 10, -4 }, { 12566, 10, -4 }, { -2203, 10, -4 }, { -9217, 10, -4 }, { 7977, 10, -4 }, { -9792, 10, -4 }, { -8082, 10, -4 }, { -963, 10, -4 }, { 9387, 10, -4 }, { 11581, 10, -4 }, { 11083, 10, -4 }, { 21436, 10, -4 }, { -5659, 10, -4 }, { 12088, 10, -4 }, { 1452, 10, -3 }, { -20357, 10, -4 }, { -3006, 10, -4 }, { 21864, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9FBC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 513824, 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 { 55879, 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 18410575089322575835", "100830 39 18338234989505542001", "10675989 125 18337670824144174874", "11136131 41 18335974333875039664", "12107183 9 18193838141848243651", "13073987 5 18408606963783046499", "13785724 45 17838059208804462670", "14068700 686 18266745872811206590", "14118638 360 18409729595209071423", "14790565 3 18194404630944120844", "15183329 4 18338234839365887303", "15400415 2 18338517563982817668", "16067689 134 17909562657207441737", "16758388 162 17972032536063793121", "17844677 252 18411144649420257943", "19302320 297 17981620273327258089", "20058555 10 18338234980799634389", "20691028 202 18342179917531453441", "23559900 14 18411133615364886210", "4058900 60 18263085577707603082", "4073 2 18336269032501932393", "4144715 1 18334305270633871355", "4197921 191 18411136944449408585", "50677037 204 18334293201944932269", "5104073 3 18186800287977149075", "563151 97 18266177421236586396", "6057620 51 18052530273504626119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61135, 10, -2 }, { 1811, 10, -2 }, { 728, 10, -2 }, { 89, 10, -2 }, { 169, 10, -1 }, { 119, 10, -2 }, { -3, 10, -2 }, { -1313, 10, -2 }, { -38, 10, -2 }, { -71, 10, -1 }, { 106, 10, -2 }, { 69, 10, -2 }, { -6, 10, -2 }, { -55, 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 { 1274022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 9, 103, 24, 59, 31, 61, 56, 40, 118, 22, 116, 84, 5, 46, 108, 102, 83, 4, 81, 114, 18, 101, 75, 33, 77, 93, 107, 23, 76, 71, 11, 43, 62, 49, 10, 90, 82, 113, 51, 57, 54, 65, 38, 86, 3, 29, 69, 112, 96, 20, 115, 68, 110, 78, 14, 106, 67, 72, 95, 7, 58, 117, 105, 27, 98, 87, 91, 80, 50, 52, 17, 109, 99, 119, 25, 35, 79, 36, 8, 111, 2, 55, 60, 32, 37, 42, 70, 13, 64, 94, 30, 6, 15, 104, 48, 73, 74, 88, 21, 41, 28, 45, 44, 92, 53, 47, 26, 100, 85, 66, 34, 12, 89, 16, 63, 39, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.73", "13 0.18", "14 0.18", "15 -0.18", "16 -0.14", "18 -0.09", "19 0.1", "2 -0.43", "20 0.81", "21 0.57", "22 0.28", "23 0.34", "26 0.66", "27 0.36", "28 0.71", "29 0.05", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "4 -0.57", "43 0.37", "5 -0.43", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.28", "8 -0.57", "9 -0.49" } }, { 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 { 128, 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 { "11", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 22 24 25 hydrophobe", "5 1 15 16 18 19 rings", "5 7 29 30 31 32 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }