PC-Compounds ::= { { id { id cid 45527973 }, 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 }, element { 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, 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, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 9, 13, 10, 14, 7, 12, 22, 25, 28, 20, 22, 41, 15, 11, 12, 16, 10, 11, 18, 29, 19, 14, 30, 31, 32, 33, 17, 19, 18, 34, 22, 35, 36, 37, 38, 21, 39, 40, 23, 24, 25, 42, 26, 43, 27, 27, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 48433, 10, -4 }, { 6998, 10, -3 }, { 20026, 10, -4 }, { -20743, 10, -4 }, { -50771, 10, -4 }, { -36323, 10, -4 }, { 7461, 10, -4 }, { 33421, 10, -4 }, { 47339, 10, -4 }, { 57744, 10, -4 }, { 35221, 10, -4 }, { 20872, 10, -4 }, { 5964, 10, -3 }, { 71937, 10, -4 }, { 1107, 10, -4 }, { 43719, 10, -4 }, { -12699, 10, -4 }, { 55887, 10, -4 }, { 9084, 10, -4 }, { -48101, 10, -4 }, { -52108, 10, -4 }, { -23478, 10, -4 }, { -49557, 10, -4 }, { -58374, 10, -4 }, { -53272, 10, -4 }, { -62088, 10, -4 }, { -59539, 10, -4 }, { -54822, 10, -4 }, { 27295, 10, -4 }, { 57109, 10, -4 }, { 61319, 10, -4 }, { 74221, 10, -4 }, { 80635, 10, -4 }, { 42652, 10, -4 }, { -14335, 10, -4 }, { -14379, 10, -4 }, { 63887, 10, -4 }, { 6533, 10, -4 }, { -46296, 10, -4 }, { -562, 10, -2 }, { -37585, 10, -4 }, { -44661, 10, -4 }, { -60411, 10, -4 }, { -66965, 10, -4 }, { -62686, 10, -4 }, { -6569, 10, -3 }, { -49463, 10, -4 }, { -52062, 10, -4 } }, y { { 23814, 10, -4 }, { 11798, 10, -4 }, { -26499, 10, -4 }, { -15116, 10, -4 }, { 29533, 10, -4 }, { -2236, 10, -3 }, { -32005, 10, -4 }, { -7574, 10, -4 }, { 11585, 10, -4 }, { 5812, 10, -4 }, { 4824, 10, -4 }, { -1455, 10, -3 }, { 31227, 10, -4 }, { 22376, 10, -4 }, { -2313, 10, -3 }, { -13213, 10, -4 }, { -25751, 10, -4 }, { -6522, 10, -4 }, { -11936, 10, -4 }, { -18133, 10, -4 }, { -4099, 10, -4 }, { -20459, 10, -4 }, { 6324, 10, -4 }, { -148, 10, -3 }, { 19365, 10, -4 }, { 11562, 10, -4 }, { 21984, 10, -4 }, { 42623, 10, -4 }, { 9434, 10, -4 }, { 35293, 10, -4 }, { 39617, 10, -4 }, { 17973, 10, -4 }, { 28166, 10, -4 }, { -22832, 10, -4 }, { -36536, 10, -4 }, { -21189, 10, -4 }, { -11022, 10, -4 }, { -3289, 10, -4 }, { -19107, 10, -4 }, { -25075, 10, -4 }, { -26747, 10, -4 }, { 4369, 10, -4 }, { -9519, 10, -4 }, { 1359, 10, -3 }, { 31867, 10, -4 }, { 43287, 10, -4 }, { 45943, 10, -4 }, { 49461, 10, -4 } }, z { { 1008, 10, -3 }, { -4831, 10, -4 }, { -5684, 10, -4 }, { -11603, 10, -4 }, { -14017, 10, -4 }, { 401, 10, -3 }, { -347, 10, -3 }, { -702, 10, -4 }, { 3993, 10, -4 }, { -3328, 10, -4 }, { 5436, 10, -4 }, { 704, 10, -4 }, { 5182, 10, -4 }, { 4593, 10, -4 }, { 4234, 10, -4 }, { -8239, 10, -4 }, { 8605, 10, -4 }, { -9576, 10, -4 }, { 7173, 10, -4 }, { -3198, 10, -4 }, { 322, 10, -4 }, { -886, 10, -4 }, { -8591, 10, -4 }, { 12507, 10, -4 }, { -5321, 10, -4 }, { 15779, 10, -4 }, { 6865, 10, -4 }, { -10036, 10, -4 }, { 11281, 10, -4 }, { -4688, 10, -4 }, { 12006, 10, -4 }, { 14378, 10, -4 }, { 1338, 10, -4 }, { -13191, 10, -4 }, { 9809, 10, -4 }, { 18445, 10, -4 }, { -15392, 10, -4 }, { 13125, 10, -4 }, { -13967, 10, -4 }, { -679, 10, -4 }, { 13086, 10, -4 }, { -181, 10, -2 }, { 19531, 10, -4 }, { 2527, 10, -3 }, { 10037, 10, -4 }, { -8856, 10, -4 }, { -1079, 10, -4 }, { -18129, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6B3A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737502, 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 { 50791, 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 { "10369192 42 17846227665855743615", "10554248 39 17060067999540799326", "10864689 126 18119527626635756413", "10883706 163 18041836332775523493", "10930396 42 17386012780794564161", "11135609 201 18407760348556932611", "11393246 34 9151180839638599035", "11796584 16 10807941427255509263", "12857493 111 17910963439975916854", "13690498 29 17058639888756075567", "14202776 33 17916860348400219175", "14347329 18 18412537738736118379", "14394314 77 18270972254650988793", "15183329 4 17418380189968383003", "15604295 49 18053098708596008080", "15684393 108 12606820601717051489", "15980000 95 17184181743620532955", "19438510 23 18260550034589374587", "20058555 10 18410573981120663221", "20281389 69 18334858316097185411", "20691028 202 18271528577347961817", "21033648 29 18261959660716304602", "21307412 95 10807931532399185937", "21424621 283 18260550043406162066", "23191077 185 18339910580675376943", "23569914 2 17554842798432175224", "2747138 104 18042138673351899091", "2748736 6 18412254056204122224", "2838139 119 18411132528521733166", "3418910 222 17756999161286495431", "3525247 154 18202558497169871464", "3918712 181 18334845092473331117", "392239 28 15068630400429607247", "44249763 50 17916288601747009290", "5104073 3 17967809470494393338", "636775 72 18267301118094868320", "7970288 3 8394573357650595820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53692, 10, -2 }, { 2195, 10, -2 }, { 445, 10, -2 }, { 115, 10, -2 }, { 544, 10, -2 }, { 235, 10, -2 }, { 4, 10, -2 }, { 2112, 10, -2 }, { 65, 10, -2 }, { -268, 10, -2 }, { -56, 10, -2 }, { -11, 10, -1 }, { 37, 10, -2 }, { 245, 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 { 117029, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2912, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 41, 23, 16, 104, 82, 68, 91, 85, 90, 5, 88, 25, 24, 34, 22, 49, 33, 94, 100, 103, 28, 63, 51, 62, 9, 106, 78, 53, 93, 71, 27, 101, 81, 57, 79, 29, 89, 73, 18, 61, 59, 52, 19, 21, 99, 96, 12, 77, 6, 95, 66, 39, 45, 72, 15, 48, 36, 4, 11, 50, 55, 84, 44, 92, 105, 83, 2, 80, 14, 26, 69, 3, 76, 60, 47, 67, 31, 13, 10, 87, 54, 35, 64, 65, 75, 98, 38, 7, 42, 37, 97, 8, 102, 17, 43, 86, 74, 56, 70, 32, 58, 30, 20, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 0.08", "11 -0.15", "12 0.09", "13 0.28", "14 0.28", "15 0.11", "16 -0.15", "17 0.24", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.44", "21 -0.14", "22 0.57", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "29 0.15", "3 -0.02", "34 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 -0.73", "7 -0.41", "8 0.05", "9 0.08" } }, { 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 { 78, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 3 7 12 15 19 rings", "6 1 2 9 10 13 14 rings", "6 21 23 24 25 26 27 rings", "6 8 9 10 11 16 18 rings" } } }, count { heavy-atom 28, 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 2 } } }