PC-Compounds ::= { { id { id cid 20923160 }, 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, o, o, o, o, o, o, 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, 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, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 9, 13, 15, 32, 16, 18, 25, 33, 11, 16, 18, 21, 38, 20, 28, 12, 34, 35, 14, 19, 14, 15, 36, 22, 17, 20, 24, 20, 22, 37, 23, 39, 40, 41, 25, 26, 27, 42, 29, 30, 43, 28, 44, 45, 31, 46, 31, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 { { -26482, 10, -4 }, { -17871, 10, -4 }, { -267, 10, -2 }, { -35306, 10, -4 }, { 16224, 10, -4 }, { 46151, 10, -4 }, { -35309, 10, -4 }, { 29727, 10, -4 }, { -29145, 10, -4 }, { 49738, 10, -4 }, { 24994, 10, -4 }, { 13548, 10, -4 }, { -10125, 10, -4 }, { 509, 10, -4 }, { -7641, 10, -4 }, { 24819, 10, -4 }, { 32241, 10, -4 }, { 39643, 10, -4 }, { 16109, 10, -4 }, { 41116, 10, -4 }, { -20529, 10, -4 }, { 5476, 10, -4 }, { -27671, 10, -4 }, { 31736, 10, -4 }, { -34713, 10, -4 }, { -27126, 10, -4 }, { 40494, 10, -4 }, { 49143, 10, -4 }, { -41291, 10, -4 }, { -33702, 10, -4 }, { -40783, 10, -4 }, { -22151, 10, -4 }, { -25123, 10, -4 }, { 21916, 10, -4 }, { 33303, 10, -4 }, { -1292, 10, -4 }, { 26277, 10, -4 }, { -33519, 10, -4 }, { -11793, 10, -4 }, { -16593, 10, -4 }, { 7487, 10, -4 }, { 24911, 10, -4 }, { -21663, 10, -4 }, { 40624, 10, -4 }, { 56037, 10, -4 }, { -46834, 10, -4 }, { -33315, 10, -4 }, { -45906, 10, -4 }, { -17263, 10, -4 }, { -32965, 10, -4 }, { -19828, 10, -4 }, { -2738, 10, -3 }, { -15218, 10, -4 }, { -25049, 10, -4 } }, y { { -21301, 10, -4 }, { -40202, 10, -4 }, { -17118, 10, -4 }, { -32014, 10, -4 }, { 9993, 10, -4 }, { -13865, 10, -4 }, { 20021, 10, -4 }, { -5665, 10, -4 }, { -7615, 10, -4 }, { 14163, 10, -4 }, { -18047, 10, -4 }, { -23913, 10, -4 }, { -25836, 10, -4 }, { -20386, 10, -4 }, { -3477, 10, -3 }, { 6789, 10, -4 }, { 16265, 10, -4 }, { -5017, 10, -4 }, { -32809, 10, -4 }, { 9142, 10, -4 }, { 4213, 10, -4 }, { -38255, 10, -4 }, { 16847, 10, -4 }, { 2996, 10, -3 }, { 24137, 10, -4 }, { 2113, 10, -3 }, { 35866, 10, -4 }, { 27685, 10, -4 }, { 35854, 10, -4 }, { 32847, 10, -4 }, { 4021, 10, -3 }, { -33083, 10, -4 }, { 24774, 10, -4 }, { -16127, 10, -4 }, { -25196, 10, -4 }, { -13401, 10, -4 }, { -35611, 10, -4 }, { -9001, 10, -4 }, { 2888, 10, -4 }, { 4957, 10, -4 }, { -45211, 10, -4 }, { 3595, 10, -3 }, { 15472, 10, -4 }, { 46631, 10, -4 }, { 32075, 10, -4 }, { 41637, 10, -4 }, { 36236, 10, -4 }, { 49332, 10, -4 }, { -37364, 10, -4 }, { -34322, 10, -4 }, { -22399, 10, -4 }, { 35048, 10, -4 }, { 24407, 10, -4 }, { 18441, 10, -4 } }, z { { -7373, 10, -4 }, { 14448, 10, -4 }, { -21319, 10, -4 }, { -2977, 10, -4 }, { -20335, 10, -4 }, { 5849, 10, -4 }, { -1753, 10, -3 }, { -896, 10, -3 }, { 2502, 10, -4 }, { 12556, 10, -4 }, { -14819, 10, -4 }, { -7073, 10, -4 }, { -3144, 10, -4 }, { -10343, 10, -4 }, { 7275, 10, -4 }, { -12342, 10, -4 }, { -4084, 10, -4 }, { 62, 10, -3 }, { 3295, 10, -4 }, { 3671, 10, -4 }, { 1116, 10, -4 }, { 10495, 10, -4 }, { 4965, 10, -4 }, { -3021, 10, -4 }, { -4555, 10, -4 }, { 18185, 10, -4 }, { 6101, 10, -4 }, { 13517, 10, -4 }, { -812, 10, -4 }, { 21929, 10, -4 }, { 1243, 10, -3 }, { 26041, 10, -4 }, { -26307, 10, -4 }, { -2517, 10, -3 }, { -15203, 10, -4 }, { -18468, 10, -4 }, { 5892, 10, -4 }, { 11695, 10, -4 }, { 7621, 10, -4 }, { -9053, 10, -4 }, { 18598, 10, -4 }, { -8926, 10, -4 }, { 25683, 10, -4 }, { 7449, 10, -4 }, { 20665, 10, -4 }, { -8154, 10, -4 }, { 3224, 10, -3 }, { 15346, 10, -4 }, { 34842, 10, -4 }, { 27083, 10, -4 }, { 25486, 10, -4 }, { -29326, 10, -4 }, { -21658, 10, -4 }, { -3522, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013F431800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 941566, 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 { 61043, 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 { "10439779 11 18267859498092167666", "10670039 82 18050865600157722340", "1100329 8 18194966240846900086", "12633257 1 18266170644015888460", "12655364 131 17834629935390399042", "12788726 201 18195532725072544181", "12925494 130 17834127342629167841", "14251764 38 18343017813646350200", "150020 26 17464276932137596069", "16112460 7 18340478972879246472", "18603816 31 14275944123983161856", "20511986 3 17343763916277427040", "20567600 299 17329141373921700613", "20764821 26 18412544301573246672", "21591340 35 18055640503698971856", "21716022 299 13251135236100749151", "23558518 356 18410858784448848806", "4616759 239 17032449646711088192", "469060 322 17906757030114565371", "4742675 86 18199191874058163867", "5252454 2 18190761742261527621", "6036956 94 17905323279847948533", "653340 110 18339927133420417208", "9981440 41 18338222890361084410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63282, 10, -2 }, { 979, 10, -2 }, { 692, 10, -2 }, { 21, 10, -1 }, { 479, 10, -2 }, { 155, 10, -2 }, { 13, 10, -2 }, { -109, 10, -1 }, { -196, 10, -2 }, { -349, 10, -2 }, { -279, 10, -2 }, { -161, 10, -2 }, { -26, 10, -2 }, { 65, 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 { 1372701, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3483, 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 { 1, 66, 281, 179, 274, 239, 166, 135, 25, 271, 109, 75, 301, 267, 321, 208, 137, 277, 198, 272, 165, 238, 181, 214, 142, 233, 78, 219, 248, 185, 158, 226, 103, 289, 290, 213, 245, 212, 236, 167, 285, 91, 117, 250, 210, 106, 252, 234, 230, 178, 288, 258, 294, 194, 195, 303, 207, 237, 287, 49, 139, 99, 81, 313, 199, 244, 180, 188, 205, 144, 232, 189, 159, 56, 154, 164, 197, 235, 87, 228, 69, 261, 140, 73, 286, 34, 20, 309, 101, 36, 322, 12, 7, 177, 298, 98, 259, 275, 112, 283, 320, 249, 255, 13, 143, 168, 114, 270, 247, 211, 90, 246, 269, 74, 115, 200, 306, 254, 113, 121, 17, 62, 251, 160, 93, 242, 284, 161, 176, 300, 229, 156, 118, 71, 314, 171, 163, 145, 24, 253, 265, 19, 58, 293, 276, 279, 257, 193, 57, 37, 88, 151, 182, 216, 280, 225, 82, 231, 223, 119, 318, 240, 111, 218, 266, 134, 86, 108, 30, 222, 97, 263, 221, 224, 162, 215, 190, 291, 104, 42, 299, 54, 124, 302, 94, 203, 52, 105, 39, 243, 131, 175, 317, 141, 96, 204, 155, 150, 60, 262, 59, 33, 123, 23, 311, 217, 183, 191, 116, 126, 89, 202, 308, 174, 148, 85, 14, 9, 268, 44, 172, 153, 127, 169, 186, 310, 133, 67, 241, 319, 307, 46, 95, 51, 173, 6, 128, 8, 18, 227, 79, 157, 3, 84, 107, 264, 100, 296, 282, 92, 102, 312, 201, 83, 305, 125, 138, 16, 68, 206, 2, 80, 21, 4, 43, 129, 110, 315, 297, 149, 187, 15, 5, 147, 184, 295, 130, 316, 35, 45, 22, 122, 146, 41, 55, 40, 292, 11, 63, 61, 70, 10, 260, 31, 152, 273, 47, 65, 304, 77, 278, 132, 256, 136, 220, 120, 170, 72, 48, 32, 53, 26, 76, 209, 38, 28, 50, 27, 29, 64, 196, 192 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 -0.62", "11 0.44", "12 -0.14", "13 -0.01", "14 -0.15", "15 0.08", "16 0.54", "17 0.09", "18 0.54", "19 -0.15", "2 -0.36", "20 0.4", "21 0.5", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "36 0.15", "37 0.15", "38 0.42", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.42", "9 -0.91" } }, { 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 { 82, 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 { "12", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 8 16 17 18 20 rings", "6 10 17 20 24 27 28 rings", "6 12 13 14 15 19 22 rings", "6 23 25 26 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }