PC-Compounds ::= { { id { id cid 3152413 }, 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 }, element { o, o, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30 }, aid2 { 13, 19, 16, 17, 29, 30, 29, 8, 14, 33, 9, 15, 34, 16, 35, 17, 36, 11, 12, 13, 31, 14, 16, 15, 17, 18, 20, 21, 22, 32, 22, 23, 38, 39, 40, 41, 42, 43, 37, 24, 25, 26, 44, 27, 45, 28, 46, 28, 47, 29, 48, 49, 50 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 42, 10, -3 }, { -36487, 10, -4 }, { -12879, 10, -4 }, { 6624, 10, -3 }, { 733, 10, -2 }, { -568, 10, -2 }, { -22666, 10, -4 }, { -54752, 10, -4 }, { -1727, 10, -3 }, { -23104, 10, -4 }, { -36414, 10, -4 }, { -22246, 10, -4 }, { -1177, 10, -3 }, { -46012, 10, -4 }, { -25301, 10, -4 }, { -42142, 10, -4 }, { -16846, 10, -4 }, { -11892, 10, -4 }, { 8851, 10, -4 }, { -46119, 10, -4 }, { -30612, 10, -4 }, { 1768, 10, -4 }, { 22823, 10, -4 }, { 32387, 10, -4 }, { 26965, 10, -4 }, { 45963, 10, -4 }, { 40541, 10, -4 }, { 5004, 10, -3 }, { 64194, 10, -4 }, { 79819, 10, -4 }, { -21168, 10, -4 }, { -20299, 10, -4 }, { -65984, 10, -4 }, { -2164, 10, -3 }, { -61677, 10, -4 }, { -14547, 10, -4 }, { 5785, 10, -4 }, { -36878, 10, -4 }, { -47373, 10, -4 }, { -5441, 10, -3 }, { -32125, 10, -4 }, { -40249, 10, -4 }, { -23672, 10, -4 }, { 29534, 10, -4 }, { 19867, 10, -4 }, { 53201, 10, -4 }, { 43253, 10, -4 }, { 85389, 10, -4 }, { 79797, 10, -4 }, { 84496, 10, -4 } }, y { { -344, 10, -3 }, { -8465, 10, -4 }, { 6593, 10, -4 }, { 12236, 10, -4 }, { -7797, 10, -4 }, { -14639, 10, -4 }, { 35519, 10, -4 }, { -14915, 10, -4 }, { 29225, 10, -4 }, { 512, 10, -4 }, { -5771, 10, -4 }, { 13931, 10, -4 }, { -8653, 10, -4 }, { -8948, 10, -4 }, { 26414, 10, -4 }, { -9751, 10, -4 }, { 15653, 10, -4 }, { -20969, 10, -4 }, { -1308, 10, -3 }, { -6817, 10, -4 }, { 3094, 10, -3 }, { -24061, 10, -4 }, { -9839, 10, -4 }, { -19034, 10, -4 }, { 253, 10, -3 }, { -15887, 10, -4 }, { 5675, 10, -4 }, { -3533, 10, -4 }, { -259, 10, -4 }, { 16629, 10, -4 }, { 2242, 10, -4 }, { -27389, 10, -4 }, { -153, 10, -2 }, { 45435, 10, -4 }, { -1868, 10, -3 }, { 3431, 10, -3 }, { -33227, 10, -4 }, { -2254, 10, -4 }, { -16366, 10, -4 }, { -249, 10, -4 }, { 22607, 10, -4 }, { 35965, 10, -4 }, { 37976, 10, -4 }, { -28741, 10, -4 }, { 997, 10, -3 }, { -23202, 10, -4 }, { 15409, 10, -4 }, { 9982, 10, -4 }, { 26693, 10, -4 }, { 16997, 10, -4 } }, z { { 3494, 10, -4 }, { -18973, 10, -4 }, { -21397, 10, -4 }, { 6642, 10, -4 }, { -2231, 10, -4 }, { 7656, 10, -4 }, { -632, 10, -3 }, { -5734, 10, -4 }, { -17034, 10, -4 }, { 6422, 10, -4 }, { 5008, 10, -4 }, { -403, 10, -4 }, { 1924, 10, -4 }, { 13876, 10, -4 }, { 356, 10, -3 }, { -8246, 10, -4 }, { -14266, 10, -4 }, { -3306, 10, -4 }, { -1051, 10, -4 }, { 28591, 10, -4 }, { 1669, 10, -3 }, { -5345, 10, -4 }, { -413, 10, -4 }, { -483, 10, -3 }, { 4623, 10, -4 }, { -4216, 10, -4 }, { 5235, 10, -4 }, { 816, 10, -4 }, { 1455, 10, -4 }, { 7772, 10, -4 }, { 17094, 10, -4 }, { -5472, 10, -4 }, { 11804, 10, -4 }, { -4706, 10, -4 }, { -12067, 10, -4 }, { -25339, 10, -4 }, { -9428, 10, -4 }, { 32236, 10, -4 }, { 338, 10, -2 }, { 31421, 10, -4 }, { 2361, 10, -3 }, { 15371, 10, -4 }, { 214, 10, -2 }, { -8805, 10, -4 }, { 8156, 10, -4 }, { -7711, 10, -4 }, { 9226, 10, -4 }, { 1444, 10, -3 }, { 12039, 10, -4 }, { -2111, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00301A1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846364, 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 { 64139, 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 { "10 15 18187922937469214248", "10119406 146 8934736521118635120", "10369192 42 17132120164718634436", "10670039 82 18189071845257282356", "11101153 10 18409167753136004276", "11315181 36 13551194394272233526", "11497681 19 17775280594913921519", "11578080 2 17914345576254697457", "12082328 90 15841556288857539492", "12166972 35 16660368120746821838", "12236239 1 16917354740525163162", "12390115 104 18270691852787437968", "12403259 415 17917419922340046570", "12596602 18 16443345408013722400", "12655364 131 13913141471985375688", "13073987 5 18337105675594999818", "13140716 1 18193280925359560075", "133893 2 16590596416021132837", "13782708 43 18263369101453214790", "14118638 360 18260544503515255570", "14840074 17 18341338876623411871", "14856354 85 15625942088209308015", "14955137 171 18195252341904107571", "15338160 23 18270971141684402401", "15537594 2 12895074007556627444", "18393751 57 18338524135214566386", "18608769 82 18342173431719028626", "19489759 90 15285352925261465079", "20721686 146 16701478758221721833", "21033648 29 18272076176882246600", "21236236 1 18411136896503102701", "21304303 282 16371837449704847213", "21315764 268 18410569605213548920", "21756936 100 15626224576682249339", "21927370 108 18041014937876120657", "22956985 138 17031367713909226555", "23576562 1 12391215099041849691", "249057 3 12031788071999740978", "25019877 29 17988651834190017214", "2747138 104 18263379099419174818", "283562 15 18336542734094375955", "350125 39 18413670214401485760", "4098825 35 16845026641025479054", "4325135 7 17989205962227506807", "44802255 64 13614249178158686305", "469060 322 17313110721831790165", "497634 4 17275383222513830359", "5104073 3 18262518070841555634", "5265222 85 12607114175795501976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56812, 10, -2 }, { 1618, 10, -2 }, { 306, 10, -2 }, { 159, 10, -2 }, { 3103, 10, -2 }, { 257, 10, -2 }, { 22, 10, -2 }, { 63, 10, -2 }, { 485, 10, -2 }, { -232, 10, -2 }, { -41, 10, -2 }, { -271, 10, -2 }, { 43, 10, -2 }, { 107, 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 { 1260044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 120, 25, 71, 151, 82, 184, 165, 138, 114, 84, 44, 119, 95, 86, 189, 153, 99, 156, 185, 93, 157, 101, 194, 163, 173, 149, 168, 162, 87, 143, 140, 94, 48, 129, 97, 197, 58, 105, 187, 147, 170, 96, 178, 118, 206, 122, 113, 116, 121, 167, 7, 174, 109, 81, 22, 160, 79, 117, 66, 27, 134, 192, 98, 100, 164, 139, 136, 171, 41, 115, 70, 132, 159, 152, 191, 133, 190, 125, 177, 128, 150, 203, 111, 35, 39, 76, 33, 169, 103, 49, 16, 110, 158, 179, 124, 23, 204, 166, 195, 199, 64, 62, 126, 176, 123, 193, 182, 145, 107, 175, 130, 31, 205, 20, 36, 91, 50, 59, 42, 135, 80, 155, 34, 201, 112, 46, 183, 144, 200, 196, 75, 21, 78, 131, 88, 40, 53, 188, 202, 92, 52, 63, 74, 198, 154, 181, 85, 146, 24, 43, 30, 108, 90, 45, 72, 102, 65, 186, 12, 172, 106, 28, 60, 37, 15, 10, 142, 38, 141, 104, 67, 180, 57, 83, 6, 11, 55, 18, 89, 54, 56, 5, 8, 127, 19, 148, 161, 3, 137, 29, 68, 47, 61, 13, 9, 69, 77, 14, 32, 4, 73, 51, 2, 26, 17 } } } } }, 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 -0.28", "10 0.46", "11 -0.12", "12 -0.12", "13 -0.04", "14 -0.04", "15 -0.04", "16 0.62", "17 0.62", "18 -0.15", "19 0.09", "2 -0.57", "20 0.14", "21 0.14", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.63", "3 -0.57", "30 0.28", "32 0.15", "33 0.4", "34 0.4", "35 0.37", "36 0.37", "37 0.15", "4 -0.43", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { 6, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 13 18 19 22 rings", "5 6 8 11 14 16 rings", "5 7 9 12 15 17 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 15 } } }