PC-Compounds ::= { { id { id cid 59392540 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 20, 34, 18, 25, 35, 26, 36, 24, 30, 38, 28, 33, 11, 18, 24, 22, 33, 51, 12, 14, 39, 13, 40, 41, 15, 42, 43, 16, 19, 17, 21, 17, 23, 20, 22, 28, 44, 25, 26, 46, 27, 45, 29, 47, 31, 26, 32, 48, 49, 30, 30, 50, 52, 53, 54, 55, 56, 57, 37, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 14, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 18, bottom 27, below 45, parity clockwise, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -37618, 10, -4 }, { 31195, 10, -4 }, { -52458, 10, -4 }, { -45096, 10, -4 }, { 30179, 10, -4 }, { -2803, 10, -4 }, { 7142, 10, -4 }, { 33936, 10, -4 }, { 19466, 10, -4 }, { 46627, 10, -4 }, { 6254, 10, -4 }, { 6917, 10, -4 }, { -5934, 10, -4 }, { 162, 10, -4 }, { -18437, 10, -4 }, { -13883, 10, -4 }, { -22224, 10, -4 }, { 31001, 10, -4 }, { 6921, 10, -4 }, { -33639, 10, -4 }, { -26221, 10, -4 }, { 43694, 10, -4 }, { -20043, 10, -4 }, { 20927, 10, -4 }, { -41295, 10, -4 }, { -3761, 10, -3 }, { 55287, 10, -4 }, { 2757, 10, -4 }, { -1487, 10, -3 }, { -5319, 10, -4 }, { 10362, 10, -4 }, { 68404, 10, -4 }, { 41464, 10, -4 }, { -32349, 10, -4 }, { -64744, 10, -4 }, { -41688, 10, -4 }, { 46316, 10, -4 }, { 7218, 10, -4 }, { -323, 10, -4 }, { 14516, 10, -4 }, { 9803, 10, -4 }, { -6562, 10, -4 }, { -5393, 10, -4 }, { 1687, 10, -3 }, { 42274, 10, -4 }, { -23393, 10, -4 }, { -30279, 10, -4 }, { 52842, 10, -4 }, { 5674, 10, -3 }, { -20253, 10, -4 }, { 52202, 10, -4 }, { 1341, 10, -4 }, { 8102, 10, -4 }, { 1413, 10, -3 }, { 76224, 10, -4 }, { 67388, 10, -4 }, { 718, 10, -2 }, { -21416, 10, -4 }, { -35655, 10, -4 }, { -36131, 10, -4 }, { -7267, 10, -3 }, { -64216, 10, -4 }, { -67183, 10, -4 }, { -48579, 10, -4 }, { -31476, 10, -4 }, { -42697, 10, -4 }, { 43876, 10, -4 }, { 4146, 10, -3 }, { 57142, 10, -4 }, { 9009, 10, -4 }, { 16651, 10, -4 }, { 406, 10, -3 } }, y { { -8507, 10, -4 }, { -5628, 10, -4 }, { 14465, 10, -4 }, { 35237, 10, -4 }, { 184, 10, -4 }, { -55653, 10, -4 }, { -43427, 10, -4 }, { 3576, 10, -3 }, { 2882, 10, -4 }, { 18513, 10, -4 }, { 27, 10, -2 }, { 9894, 10, -4 }, { 10069, 10, -4 }, { -11454, 10, -4 }, { 11161, 10, -4 }, { -11908, 10, -4 }, { 474, 10, -4 }, { 1069, 10, -4 }, { -22154, 10, -4 }, { 1705, 10, -4 }, { 22799, 10, -4 }, { 8427, 10, -4 }, { -22676, 10, -4 }, { 4869, 10, -4 }, { 13356, 10, -4 }, { 23862, 10, -4 }, { -1488, 10, -4 }, { -36365, 10, -4 }, { -35902, 10, -4 }, { -42357, 10, -4 }, { 13115, 10, -4 }, { 5365, 10, -4 }, { 31357, 10, -4 }, { -8604, 10, -4 }, { 9988, 10, -4 }, { 45671, 10, -4 }, { 39899, 10, -4 }, { -567, 10, -2 }, { 8687, 10, -4 }, { 6011, 10, -4 }, { 2033, 10, -3 }, { 996, 10, -4 }, { 18347, 10, -4 }, { -20939, 10, -4 }, { 13744, 10, -4 }, { 31088, 10, -4 }, { -21699, 10, -4 }, { -8893, 10, -4 }, { -7077, 10, -4 }, { -41399, 10, -4 }, { 15804, 10, -4 }, { 7141, 10, -4 }, { 22135, 10, -4 }, { 16285, 10, -4 }, { -2128, 10, -4 }, { 11201, 10, -4 }, { 1204, 10, -3 }, { -9048, 10, -4 }, { 258, 10, -4 }, { -17494, 10, -4 }, { 11488, 10, -4 }, { -669, 10, -4 }, { 15772, 10, -4 }, { 54007, 10, -4 }, { 49165, 10, -4 }, { 42241, 10, -4 }, { 35128, 10, -4 }, { 49688, 10, -4 }, { 41242, 10, -4 }, { -67319, 10, -4 }, { -52268, 10, -4 }, { -52061, 10, -4 } }, z { { 11328, 10, -4 }, { -12225, 10, -4 }, { 10536, 10, -4 }, { -6152, 10, -4 }, { 27035, 10, -4 }, { -8295, 10, -4 }, { 14614, 10, -4 }, { 1912, 10, -4 }, { 6334, 10, -4 }, { -7228, 10, -4 }, { 378, 10, -4 }, { -13281, 10, -4 }, { -2166, 10, -3 }, { 43, 10, -4 }, { -133, 10, -2 }, { -4518, 10, -4 }, { -4885, 10, -4 }, { -1857, 10, -4 }, { 467, 10, -3 }, { 3178, 10, -4 }, { -13598, 10, -4 }, { 2679, 10, -4 }, { -9767, 10, -4 }, { 20343, 10, -4 }, { 2771, 10, -4 }, { -561, 10, -3 }, { 4091, 10, -4 }, { 5552, 10, -4 }, { -12046, 10, -4 }, { -5313, 10, -4 }, { 27288, 10, -4 }, { 7671, 10, -4 }, { -6737, 10, -4 }, { 24562, 10, -4 }, { 4861, 10, -4 }, { 2956, 10, -4 }, { -18142, 10, -4 }, { -18186, 10, -4 }, { 6721, 10, -4 }, { -20074, 10, -4 }, { -11344, 10, -4 }, { -27811, 10, -4 }, { -28845, 10, -4 }, { 8871, 10, -4 }, { 12102, 10, -4 }, { -20044, 10, -4 }, { -13429, 10, -4 }, { 118, 10, -2 }, { -524, 10, -3 }, { -19764, 10, -4 }, { -15282, 10, -4 }, { 28836, 10, -4 }, { 21535, 10, -4 }, { 37063, 10, -4 }, { 9272, 10, -4 }, { 16876, 10, -4 }, { -307, 10, -4 }, { 24444, 10, -4 }, { 3007, 10, -3 }, { 29683, 10, -4 }, { 12243, 10, -4 }, { 2422, 10, -4 }, { -4106, 10, -4 }, { 1349, 10, -4 }, { 1133, 10, -4 }, { 13301, 10, -4 }, { -27677, 10, -4 }, { -17751, 10, -4 }, { -17391, 10, -4 }, { -20122, 10, -4 }, { -148, 10, -2 }, { -27598, 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 "038A421C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1781362, 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 { 6601, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18342175549000274913", "11115154 58 17401756923119955023", "12107183 9 18335128775326346024", "12160290 23 17902762452604705355", "12422481 6 17825094918539944706", "12788726 201 17975962482094255783", "131258 43 16544413886353347988", "13583140 156 16951384603623889460", "13757389 114 18122079850895143647", "140371 6 16974209090827522367", "14400156 96 18052820252828228137", "14790565 3 18409452496361164317", "14856354 85 16950288416458783536", "151778 21 18338228254706060969", "15200665 1 18339637974689750323", "15230672 131 18338795621068225606", "15775530 1 17247787456320510925", "19319366 153 18201996582170496917", "20600515 1 17327411172131901055", "21033648 29 18272639130598339969", "21120745 212 17617105045420108685", "23559900 14 17832425294312179949", "249057 3 18409167719319227588", "5265222 85 18338250331719203926", "613672 6 7925628942675664393", "6669772 16 18201158741842773694", "6700243 42 17335097879860387038", "9981440 41 18338238168107953713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72511, 10, -2 }, { 1121, 10, -2 }, { 669, 10, -2 }, { 204, 10, -2 }, { 478, 10, -2 }, { 77, 10, -1 }, { -89, 10, -2 }, { -1332, 10, -2 }, { -202, 10, -2 }, { -104, 10, -2 }, { 313, 10, -2 }, { 51, 10, -2 }, { 0, 10, 0 }, { -86, 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 { 1530608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4028, 10, -1 } } } } }, 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 { 1, 13, 19, 10, 33, 24, 31, 32, 18, 9, 23, 20, 16, 29, 12, 34, 3, 22, 15, 14, 6, 26, 2, 21, 4, 25, 17, 11, 7, 27, 5, 8, 30, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 -0.73", "11 0.44", "13 0.14", "14 -0.14", "15 -0.14", "16 -0.03", "17 0.03", "18 0.57", "19 -0.14", "2 -0.57", "20 0.08", "21 -0.15", "22 0.36", "23 -0.15", "24 0.57", "25 0.08", "26 0.08", "28 0.54", "29 -0.15", "3 -0.36", "30 0.09", "31 0.06", "33 0.57", "34 0.28", "35 0.28", "36 0.28", "37 0.06", "38 0.28", "4 -0.36", "44 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.37", "6 -0.36", "7 -0.57", "8 -0.57", "9 -0.42" } }, { 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 { 116, 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 { "13", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 15 17 20 21 25 26 rings", "7 11 12 13 14 15 16 17 rings", "7 14 16 19 23 28 29 30 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }