PC-Compounds ::= { { id { id cid 56667509 }, 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 }, element { o, o, o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31 }, aid2 { 10, 14, 18, 8, 14, 35, 11, 16, 18, 10, 13, 42, 19, 22, 9, 10, 32, 12, 33, 34, 14, 36, 37, 20, 21, 15, 38, 39, 17, 40, 41, 19, 23, 24, 43, 44, 22, 25, 26, 45, 27, 46, 30, 28, 47, 48, 49, 50, 29, 51, 31, 52, 31, 53, 29, 54, 55, 56, 57, 58, 59 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 32, 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, 59 }, conformers { { x { { -32274, 10, -4 }, { -1119, 10, -4 }, { 25599, 10, -4 }, { -10456, 10, -4 }, { 23607, 10, -4 }, { -40708, 10, -4 }, { 47295, 10, -4 }, { -23108, 10, -4 }, { -29177, 10, -4 }, { -32475, 10, -4 }, { 11395, 10, -4 }, { -22916, 10, -4 }, { -5019, 10, -3 }, { -465, 10, -4 }, { -44121, 10, -4 }, { 29317, 10, -4 }, { -39266, 10, -4 }, { 29542, 10, -4 }, { 41055, 10, -4 }, { -28252, 10, -4 }, { -11796, 10, -4 }, { 42127, 10, -4 }, { 23623, 10, -4 }, { -33823, 10, -4 }, { 46909, 10, -4 }, { -22465, 10, -4 }, { -6008, 10, -4 }, { 29544, 10, -4 }, { 4119, 10, -3 }, { 48757, 10, -4 }, { -11343, 10, -4 }, { -21397, 10, -4 }, { -39966, 10, -4 }, { -28351, 10, -4 }, { -9223, 10, -4 }, { 1236, 10, -3 }, { 9701, 10, -4 }, { -58659, 10, -4 }, { -5388, 10, -3 }, { -35727, 10, -4 }, { -51664, 10, -4 }, { -40169, 10, -4 }, { -47527, 10, -4 }, { -31388, 10, -4 }, { -36898, 10, -4 }, { -7542, 10, -4 }, { 14582, 10, -4 }, { -41525, 10, -4 }, { -30411, 10, -4 }, { -2534, 10, -3 }, { 56021, 10, -4 }, { -26613, 10, -4 }, { 2656, 10, -4 }, { 25059, 10, -4 }, { 45813, 10, -4 }, { 51594, 10, -4 }, { 41843, 10, -4 }, { 57743, 10, -4 }, { -6832, 10, -4 } }, y { { 13502, 10, -4 }, { 12294, 10, -4 }, { 32638, 10, -4 }, { -985, 10, -4 }, { 9608, 10, -4 }, { 11388, 10, -4 }, { 12282, 10, -4 }, { -36, 10, -2 }, { -16991, 10, -4 }, { 7878, 10, -4 }, { 8234, 10, -4 }, { -28788, 10, -4 }, { 22279, 10, -4 }, { 6795, 10, -4 }, { 35524, 10, -4 }, { -1824, 10, -4 }, { 35131, 10, -4 }, { 22119, 10, -4 }, { -159, 10, -4 }, { -33366, 10, -4 }, { -35113, 10, -4 }, { 22671, 10, -4 }, { -14619, 10, -4 }, { 48633, 10, -4 }, { -11245, 10, -4 }, { -4427, 10, -3 }, { -46017, 10, -4 }, { -2558, 10, -3 }, { -23899, 10, -4 }, { 36074, 10, -4 }, { -50596, 10, -4 }, { -3495, 10, -4 }, { -17082, 10, -4 }, { -1831, 10, -3 }, { -4403, 10, -4 }, { -103, 10, -4 }, { 17251, 10, -4 }, { 19563, 10, -4 }, { 23227, 10, -4 }, { 38152, 10, -4 }, { 43405, 10, -4 }, { 6125, 10, -4 }, { 32263, 10, -4 }, { 27605, 10, -4 }, { -28503, 10, -4 }, { -31644, 10, -4 }, { -16502, 10, -4 }, { 56382, 10, -4 }, { 48141, 10, -4 }, { 51656, 10, -4 }, { -10041, 10, -4 }, { -47831, 10, -4 }, { -50937, 10, -4 }, { -3543, 10, -3 }, { -32411, 10, -4 }, { 39921, 10, -4 }, { 43055, 10, -4 }, { 35205, 10, -4 }, { -59083, 10, -4 } }, z { { 20559, 10, -4 }, { -412, 10, -3 }, { 11916, 10, -4 }, { 12513, 10, -4 }, { 83, 10, -2 }, { -976, 10, -4 }, { -6923, 10, -4 }, { 6033, 10, -4 }, { 10374, 10, -4 }, { 9632, 10, -4 }, { 16143, 10, -4 }, { 3345, 10, -4 }, { -395, 10, -4 }, { 6846, 10, -4 }, { -4903, 10, -4 }, { 2036, 10, -4 }, { -19412, 10, -4 }, { 7029, 10, -4 }, { -5433, 10, -4 }, { -8703, 10, -4 }, { 8898, 10, -4 }, { -1243, 10, -4 }, { 308, 10, -3 }, { -23811, 10, -4 }, { -11717, 10, -4 }, { -15197, 10, -4 }, { 2405, 10, -4 }, { -3222, 10, -4 }, { -10623, 10, -4 }, { -279, 10, -3 }, { -9643, 10, -4 }, { -4808, 10, -4 }, { 8309, 10, -4 }, { 21248, 10, -4 }, { 22002, 10, -4 }, { 23173, 10, -4 }, { 22139, 10, -4 }, { -6784, 10, -4 }, { 9875, 10, -4 }, { 1655, 10, -4 }, { -3785, 10, -4 }, { -9647, 10, -4 }, { -26021, 10, -4 }, { -20592, 10, -4 }, { -13142, 10, -4 }, { 18278, 10, -4 }, { 8767, 10, -4 }, { -23131, 10, -4 }, { -34199, 10, -4 }, { -17587, 10, -4 }, { -17533, 10, -4 }, { -24582, 10, -4 }, { 6727, 10, -4 }, { -2327, 10, -4 }, { -15529, 10, -4 }, { 7044, 10, -4 }, { -7587, 10, -4 }, { -8964, 10, -4 }, { -147, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360AD7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 709476, 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 { 50776, 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 { "10556698 54 16528051461690713253", "10675989 125 17689437088031962920", "11513181 2 18335981987053431573", "12788726 201 18121767585699282251", "13583140 156 17987240104188395708", "13617811 41 18046072828824306279", "13642711 20 17979068284983934949", "13690498 29 18126024873099202430", "13944108 23 17035279286423187661", "14068700 686 17623283183924466105", "14117953 113 17980199678212652878", "17852330 28 14297201132564087229", "17852330 53 8929877912839039997", "19958102 18 18341324565945147935", "20775438 99 17626061530213397165", "21641784 216 17760099805525260732", "22393880 68 18199765798359719654", "23559900 14 18202006508515112538", "3298306 158 18048877399313063023", "376196 1 18043531612538685929", "4403749 210 17914880162687331368", "463206 1 17119167058497838110", "5309563 4 17118889985815230298", "550186 72 17761496189266626725", "6608658 132 17467363647993320556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60043, 10, -2 }, { 1068, 10, -2 }, { 772, 10, -2 }, { 162, 10, -2 }, { 356, 10, -2 }, { 348, 10, -2 }, { 28, 10, -2 }, { -1028, 10, -2 }, { 306, 10, -2 }, { -627, 10, -2 }, { 396, 10, -2 }, { -128, 10, -2 }, { -85, 10, -2 }, { 24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1262974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 101, 153, 112, 72, 91, 50, 146, 53, 96, 104, 37, 34, 25, 54, 126, 43, 118, 61, 114, 100, 137, 148, 121, 86, 26, 35, 129, 103, 128, 39, 21, 147, 28, 90, 152, 143, 109, 144, 133, 119, 63, 116, 41, 156, 82, 87, 158, 30, 111, 127, 5, 12, 157, 47, 89, 150, 141, 75, 73, 45, 11, 99, 134, 105, 102, 117, 84, 113, 115, 19, 136, 106, 83, 85, 107, 13, 135, 23, 38, 60, 80, 149, 88, 81, 8, 151, 139, 27, 142, 74, 108, 155, 140, 2, 66, 79, 122, 93, 124, 40, 22, 17, 18, 78, 7, 46, 67, 31, 14, 42, 120, 77, 48, 20, 138, 97, 56, 94, 125, 49, 70, 55, 131, 62, 132, 69, 4, 29, 154, 76, 9, 57, 64, 71, 44, 3, 68, 110, 10, 65, 15, 98, 130, 6, 95, 24, 16, 52, 32, 58, 123, 92, 145, 33, 51, 36 } } } } }, 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 -0.57", "10 0.57", "11 0.36", "12 -0.14", "13 0.3", "14 0.57", "16 0.12", "18 0.63", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.39", "23 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.06", "31 -0.15", "35 0.37", "4 -0.73", "42 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.73", "7 -0.63", "8 0.36", "9 0.14" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "6 12 20 21 26 27 31 rings", "6 16 19 23 25 28 29 rings", "6 5 7 16 18 19 22 rings" } } }, count { heavy-atom 31, 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 } } }