PC-Compounds ::= { { id { id cid 52914808 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 11, 13, 31, 8, 9, 11, 11, 12, 13, 31, 32, 56, 35, 36, 10, 16, 14, 37, 38, 13, 17, 15, 39, 40, 20, 21, 22, 23, 18, 41, 19, 42, 19, 43, 44, 25, 45, 26, 46, 27, 47, 28, 48, 25, 26, 30, 49, 50, 29, 51, 29, 52, 31, 53, 54, 55, 33, 34, 35, 57, 36, 58, 59, 60 }, order { double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, 59, 60 }, conformers { { x { { 15501, 10, -4 }, { 27734, 10, -4 }, { -44391, 10, -4 }, { 33202, 10, -4 }, { 21155, 10, -4 }, { -47816, 10, -4 }, { -85151, 10, -4 }, { 4168, 10, -3 }, { 35434, 10, -4 }, { 3983, 10, -3 }, { 22777, 10, -4 }, { 10192, 10, -4 }, { 29128, 10, -4 }, { 30149, 10, -4 }, { -3095, 10, -4 }, { 52044, 10, -4 }, { 48078, 10, -4 }, { 60263, 10, -4 }, { 58281, 10, -4 }, { 38783, 10, -4 }, { 16602, 10, -4 }, { -5335, 10, -4 }, { -13195, 10, -4 }, { 20322, 10, -4 }, { 33869, 10, -4 }, { 11689, 10, -4 }, { -17676, 10, -4 }, { -25537, 10, -4 }, { -27779, 10, -4 }, { 15072, 10, -4 }, { -40651, 10, -4 }, { -60372, 10, -4 }, { -67185, 10, -4 }, { -65935, 10, -4 }, { -7943, 10, -3 }, { -78237, 10, -4 }, { 4606, 10, -3 }, { 30325, 10, -4 }, { 10244, 10, -4 }, { 11709, 10, -4 }, { 54536, 10, -4 }, { 46702, 10, -4 }, { 6828, 10, -3 }, { 64673, 10, -4 }, { 49314, 10, -4 }, { 9695, 10, -4 }, { 2365, 10, -4 }, { -11623, 10, -4 }, { 40686, 10, -4 }, { 1114, 10, -4 }, { -19196, 10, -4 }, { -33202, 10, -4 }, { 15709, 10, -4 }, { 4625, 10, -4 }, { 20763, 10, -4 }, { -43573, 10, -4 }, { -63702, 10, -4 }, { -60906, 10, -4 }, { -85152, 10, -4 }, { -83004, 10, -4 } }, y { { 6209, 10, -4 }, { 36498, 10, -4 }, { 14307, 10, -4 }, { 93, 10, -3 }, { 21357, 10, -4 }, { 2979, 10, -4 }, { -15609, 10, -4 }, { 4443, 10, -4 }, { -11804, 10, -4 }, { 16576, 10, -4 }, { 9256, 10, -4 }, { 30078, 10, -4 }, { 25748, 10, -4 }, { -2343, 10, -3 }, { 25132, 10, -4 }, { -3986, 10, -4 }, { 20243, 10, -4 }, { -355, 10, -4 }, { 1176, 10, -3 }, { -33611, 10, -4 }, { -24065, 10, -4 }, { 23672, 10, -4 }, { 21998, 10, -4 }, { -45063, 10, -4 }, { -44427, 10, -4 }, { -34882, 10, -4 }, { 19077, 10, -4 }, { 17402, 10, -4 }, { 15944, 10, -4 }, { -56634, 10, -4 }, { 11161, 10, -4 }, { -3273, 10, -4 }, { -1605, 10, -4 }, { -111, 10, -2 }, { -7927, 10, -4 }, { -16998, 10, -4 }, { -12828, 10, -4 }, { -11801, 10, -4 }, { 30621, 10, -4 }, { 40326, 10, -4 }, { -13315, 10, -4 }, { 29674, 10, -4 }, { -6967, 10, -4 }, { 14611, 10, -4 }, { -33454, 10, -4 }, { -16286, 10, -4 }, { 26124, 10, -4 }, { 23166, 10, -4 }, { -52319, 10, -4 }, { -35262, 10, -4 }, { 17981, 10, -4 }, { 15479, 10, -4 }, { -54527, 10, -4 }, { -58714, 10, -4 }, { -65746, 10, -4 }, { 661, 10, -4 }, { 4254, 10, -4 }, { -12618, 10, -4 }, { -695, 10, -3 }, { -23197, 10, -4 } }, z { { -24812, 10, -4 }, { 826, 10, -3 }, { 18001, 10, -4 }, { -10865, 10, -4 }, { -8195, 10, -4 }, { -2262, 10, -4 }, { 3619, 10, -4 }, { 47, 10, -4 }, { -17712, 10, -4 }, { 6692, 10, -4 }, { -15293, 10, -4 }, { -12335, 10, -4 }, { 247, 10, -3 }, { -9818, 10, -4 }, { -7393, 10, -4 }, { 4444, 10, -4 }, { 17444, 10, -4 }, { 15147, 10, -4 }, { 21647, 10, -4 }, { -5772, 10, -4 }, { -6555, 10, -4 }, { 6298, 10, -4 }, { -16487, 10, -4 }, { 4801, 10, -4 }, { 1536, 10, -4 }, { 753, 10, -4 }, { 10894, 10, -4 }, { -11891, 10, -4 }, { 1799, 10, -4 }, { 1261, 10, -3 }, { 6586, 10, -4 }, { -286, 10, -4 }, { 11721, 10, -4 }, { -10343, 10, -4 }, { 13162, 10, -4 }, { -7915, 10, -4 }, { -20225, 10, -4 }, { -27423, 10, -4 }, { -23294, 10, -4 }, { -8752, 10, -4 }, { -399, 10, -4 }, { 22667, 10, -4 }, { 18308, 10, -4 }, { 29948, 10, -4 }, { -8434, 10, -4 }, { -9671, 10, -4 }, { 13551, 10, -4 }, { -27177, 10, -4 }, { 4596, 10, -4 }, { 3235, 10, -4 }, { 216, 10, -2 }, { -19338, 10, -4 }, { 23332, 10, -4 }, { 10058, 10, -4 }, { 10476, 10, -4 }, { -11199, 10, -4 }, { 20088, 10, -4 }, { -19835, 10, -4 }, { 2233, 10, -3 }, { -15436, 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 "03276A7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1129687, 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 { 50774, 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 { "10190108 129 18411696587246500302", "10316853 100 18411141363675175070", "11443803 9 17605014649175796044", "11478447 30 17755289077030079131", "11828532 37 17240773938114079385", "12596602 18 17346887732364985193", "12977781 61 17827335723052970116", "1361 2 18409733980064751795", "14537116 161 9078846164480993147", "14910700 183 18339352093398113808", "15183329 4 13912591767763465253", "15347590 135 17989481944046658672", "15448158 91 18050845516479371614", "15510800 12 18113629988461899699", "19301679 30 18410862053768884521", "19315092 285 18129664084503489418", "20028762 73 18340764931216089374", "20609170 109 16306782537850647658", "20775530 9 17754754727188858682", "21057603 30 11526520809154071402", "21197605 99 18343017822189052398", "22122407 14 9583523144497575375", "22956985 138 18119241758740814858", "25222932 49 18343580724617882444", "50009960 94 17898271828052600026", "5104073 3 17703518688395209009", "58902169 19 11963383072853517937", "86090 222 18335428962679272866", "9831232 110 18260833687921307125" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70333, 10, -2 }, { 1868, 10, -2 }, { 592, 10, -2 }, { 181, 10, -2 }, { 446, 10, -1 }, { 824, 10, -2 }, { -8, 10, -2 }, { 683, 10, -2 }, { 672, 10, -2 }, { -708, 10, -2 }, { 89, 10, -2 }, { -99, 10, -2 }, { -62, 10, -2 }, { 95, 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 { 1554757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 46, 50, 27, 47, 66, 44, 65, 42, 25, 30, 7, 64, 41, 55, 16, 31, 43, 68, 28, 20, 61, 32, 56, 45, 53, 6, 15, 60, 37, 11, 63, 52, 35, 36, 13, 48, 21, 12, 49, 67, 39, 18, 57, 58, 62, 54, 40, 34, 23, 26, 51, 17, 19, 2, 5, 29, 14, 38, 24, 4, 22, 10, 33, 8, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.57", "30 0.14", "31 0.54", "32 0.12", "33 -0.15", "34 -0.15", "35 0.16", "36 0.16", "4 -0.48", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "7 -0.62", "8 0.12", "9 0.44" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 acceptor", "6 14 20 21 24 25 26 rings", "6 15 22 23 27 28 29 rings", "6 4 5 8 10 11 13 rings", "6 7 32 33 34 35 36 rings", "6 8 10 16 17 18 19 rings" } } }, count { heavy-atom 36, 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 3 } } }