PC-Compounds ::= { { id { id cid 55869458 }, 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 { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 14, 21, 25, 8, 21, 41, 19, 25, 52, 7, 8, 29, 30, 12, 13, 31, 32, 10, 11, 33, 34, 35, 36, 23, 37, 38, 15, 39, 16, 40, 15, 16, 42, 43, 20, 22, 27, 22, 24, 25, 21, 44, 45, 26, 28, 46, 47, 48, 49, 26, 50, 51, 53, 54, 55, 56, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, 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, 55, 56, 57, 58 }, conformers { { x { { 1529, 10, -4 }, { 22515, 10, -4 }, { 3988, 10, -4 }, { 38983, 10, -4 }, { 3789, 10, -4 }, { 49636, 10, -4 }, { 36939, 10, -4 }, { 49527, 10, -4 }, { -22087, 10, -4 }, { -10319, 10, -4 }, { -20346, 10, -4 }, { 35388, 10, -4 }, { 26618, 10, -4 }, { 13195, 10, -4 }, { 23515, 10, -4 }, { 14746, 10, -4 }, { -35242, 10, -4 }, { -16277, 10, -4 }, { 17434, 10, -4 }, { -43211, 10, -4 }, { 26235, 10, -4 }, { -21775, 10, -4 }, { -32316, 10, -4 }, { -24247, 10, -4 }, { -194, 10, -3 }, { -37713, 10, -4 }, { -40907, 10, -4 }, { -57657, 10, -4 }, { 51645, 10, -4 }, { 58064, 10, -4 }, { 48393, 10, -4 }, { 59004, 10, -4 }, { -2299, 10, -3 }, { -31333, 10, -4 }, { -11909, 10, -4 }, { -9829, 10, -4 }, { -19063, 10, -4 }, { -11335, 10, -4 }, { 43345, 10, -4 }, { 2775, 10, -3 }, { 41118, 10, -4 }, { 22354, 10, -4 }, { 7086, 10, -4 }, { 2048, 10, -3 }, { 1822, 10, -3 }, { -15694, 10, -4 }, { -41515, 10, -4 }, { -30904, 10, -4 }, { -3364, 10, -3 }, { -20159, 10, -4 }, { -43781, 10, -4 }, { -182, 10, -3 }, { -48632, 10, -4 }, { -45187, 10, -4 }, { -33246, 10, -4 }, { -58792, 10, -4 }, { -6304, 10, -3 }, { -62534, 10, -4 } }, y { { 30192, 10, -4 }, { -7946, 10, -4 }, { -21444, 10, -4 }, { -19243, 10, -4 }, { -25411, 10, -4 }, { 81, 10, -3 }, { 8559, 10, -4 }, { -9587, 10, -4 }, { 29925, 10, -4 }, { 22772, 10, -4 }, { 31079, 10, -4 }, { 20441, 10, -4 }, { 393, 10, -3 }, { 23063, 10, -4 }, { 27691, 10, -4 }, { 11182, 10, -4 }, { -901, 10, -3 }, { -1773, 10, -3 }, { -29632, 10, -4 }, { -10506, 10, -4 }, { -17634, 10, -4 }, { -12622, 10, -4 }, { 37843, 10, -4 }, { -19226, 10, -4 }, { -21593, 10, -4 }, { -15613, 10, -4 }, { -3573, 10, -4 }, { -6718, 10, -4 }, { -4209, 10, -4 }, { 7671, 10, -4 }, { -4648, 10, -4 }, { -15069, 10, -4 }, { 39999, 10, -4 }, { 24511, 10, -4 }, { 22127, 10, -4 }, { 12653, 10, -4 }, { 21112, 10, -4 }, { 36839, 10, -4 }, { 2414, 10, -3 }, { -5239, 10, -4 }, { -27655, 10, -4 }, { 36933, 10, -4 }, { 7412, 10, -4 }, { -34727, 10, -4 }, { -36595, 10, -4 }, { -11048, 10, -4 }, { 32224, 10, -4 }, { 38474, 10, -4 }, { 48003, 10, -4 }, { -23225, 10, -4 }, { -16848, 10, -4 }, { -25846, 10, -4 }, { -10263, 10, -4 }, { 6371, 10, -4 }, { -2532, 10, -4 }, { 3998, 10, -4 }, { -12399, 10, -4 }, { -8813, 10, -4 } }, z { { 7872, 10, -4 }, { -17866, 10, -4 }, { 15501, 10, -4 }, { -596, 10, -3 }, { -7359, 10, -4 }, { 3744, 10, -4 }, { 4827, 10, -4 }, { -7531, 10, -4 }, { 393, 10, -3 }, { 10413, 10, -4 }, { -11187, 10, -4 }, { -2314, 10, -4 }, { 12989, 10, -4 }, { 6868, 10, -4 }, { -1294, 10, -4 }, { 14011, 10, -4 }, { -7864, 10, -4 }, { 4304, 10, -4 }, { -8509, 10, -4 }, { 3487, 10, -4 }, { -11293, 10, -4 }, { -7454, 10, -4 }, { -17673, 10, -4 }, { 15654, 10, -4 }, { 4744, 10, -4 }, { 15245, 10, -4 }, { -20569, 10, -4 }, { 3285, 10, -4 }, { 13303, 10, -4 }, { 2216, 10, -4 }, { -1725, 10, -3 }, { -7607, 10, -4 }, { 8172, 10, -4 }, { 6249, 10, -4 }, { 21236, 10, -4 }, { 6226, 10, -4 }, { -15566, 10, -4 }, { -13579, 10, -4 }, { -8726, 10, -4 }, { 18713, 10, -4 }, { -683, 10, -4 }, { -6889, 10, -4 }, { 20721, 10, -4 }, { 686, 10, -4 }, { -16911, 10, -4 }, { -16318, 10, -4 }, { -1577, 10, -3 }, { -28508, 10, -4 }, { -1382, 10, -3 }, { 24896, 10, -4 }, { 24176, 10, -4 }, { -15797, 10, -4 }, { -24496, 10, -4 }, { -18955, 10, -4 }, { -28332, 10, -4 }, { 1347, 10, -4 }, { -437, 10, -3 }, { 1287, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0354801200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640221, 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 { 40596, 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 { "10688039 33 18261119607434749305", "1100329 8 17543063485597581899", "12422481 6 18125469486857379577", "12596602 18 14635153468332610399", "13122387 1 17548702880709824168", "13402501 40 18412262848091912769", "14114211 80 17838360792384730932", "14251757 17 18268143171727818333", "14363568 33 17833006205080770761", "14725015 67 18336532885090554483", "15968369 153 18128792207018535629", "17093844 170 18342458196645657672", "17357779 13 18413386540195557216", "19930381 70 18198060489826477471", "20764821 26 18341337673557788844", "20775438 99 17764839448234290895", "21285901 2 18411704317823369341", "23566358 2 18270678645509788853", "3014063 31 18342181059073991913", "3027735 51 18341892978896698049", "3052486 1 18264200314883667474", "338550 245 18338811026113349577", "354706 35 17399476484331873989", "463206 1 17917425501001832519", "469060 322 17604447201774514077", "474 4 18201443639554854355", "508706 21 18335139748282218701" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 984, 10, -2 }, { 458, 10, -2 }, { 168, 10, -2 }, { 88, 10, -2 }, { 335, 10, -2 }, { 23, 10, -2 }, { -184, 10, -2 }, { 129, 10, -2 }, { 12, 10, -1 }, { 78, 10, -2 }, { 88, 10, -2 }, { -5, 10, -2 }, { 228, 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 { 113584, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 180, 169, 154, 175, 111, 157, 60, 62, 184, 16, 72, 11, 151, 43, 5, 78, 84, 171, 132, 158, 83, 31, 147, 29, 117, 71, 161, 46, 149, 101, 55, 66, 187, 115, 145, 37, 124, 64, 152, 39, 79, 3, 183, 129, 143, 45, 90, 34, 36, 179, 92, 164, 153, 2, 59, 33, 173, 51, 186, 47, 52, 82, 42, 103, 44, 155, 136, 27, 121, 165, 8, 96, 89, 57, 18, 87, 97, 23, 185, 95, 70, 119, 94, 25, 19, 38, 14, 116, 32, 15, 182, 99, 80, 135, 107, 137, 88, 178, 75, 110, 106, 24, 159, 69, 126, 166, 86, 102, 12, 77, 177, 22, 65, 172, 134, 140, 21, 41, 30, 58, 176, 68, 7, 48, 181, 49, 35, 67, 100, 163, 133, 113, 85, 105, 4, 138, 114, 91, 148, 122, 76, 144, 63, 168, 93, 81, 40, 98, 6, 125, 167, 141, 20, 73, 123, 56, 53, 10, 130, 120, 109, 61, 139, 150, 9, 127, 156, 74, 54, 146, 108, 104, 13, 174, 17, 112, 28, 162, 170, 118, 142, 26, 131, 128, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.28", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.09", "19 0.36", "2 -0.57", "20 -0.14", "21 0.57", "22 -0.15", "24 -0.15", "25 0.54", "26 -0.15", "27 0.14", "28 0.14", "3 -0.57", "39 0.15", "4 -0.73", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "46 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "6 0.14", "7 -0.14", "8 0.3" } }, { 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 { 12, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 17 18 20 22 24 26 rings", "6 7 12 13 14 15 16 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 10 } } }