PC-Compounds ::= { { id { id cid 55974773 }, 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 }, element { f, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 25, 14, 20, 10, 10, 11, 12, 14, 13, 16, 33, 13, 20, 19, 43, 44, 23, 13, 29, 30, 18, 31, 32, 15, 19, 21, 17, 22, 20, 24, 34, 35, 36, 23, 25, 37, 27, 38, 26, 28, 39, 26, 40, 28, 41, 42 }, order { single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 57248, 10, -4 }, { 5402, 10, -4 }, { -45793, 10, -4 }, { 36454, 10, -4 }, { 34606, 10, -4 }, { 2063, 10, -4 }, { -22119, 10, -4 }, { -28416, 10, -4 }, { 10215, 10, -4 }, { 35219, 10, -4 }, { -10209, 10, -4 }, { 7052, 10, -4 }, { -20993, 10, -4 }, { 9104, 10, -4 }, { 2183, 10, -3 }, { -31967, 10, -4 }, { -40405, 10, -4 }, { 16062, 10, -4 }, { 22244, 10, -4 }, { -38436, 10, -4 }, { 33654, 10, -4 }, { -33609, 10, -4 }, { 34483, 10, -4 }, { -50385, 10, -4 }, { 45892, 10, -4 }, { 46307, 10, -4 }, { -43571, 10, -4 }, { -51932, 10, -4 }, { -11597, 10, -4 }, { -1045, 10, -3 }, { 12499, 10, -4 }, { -1516, 10, -4 }, { -1613, 10, -3 }, { 10655, 10, -4 }, { 24787, 10, -4 }, { 19629, 10, -4 }, { 33488, 10, -4 }, { -27166, 10, -4 }, { -56995, 10, -4 }, { 55925, 10, -4 }, { -44815, 10, -4 }, { -59668, 10, -4 }, { 1321, 10, -4 }, { 10374, 10, -4 } }, y { { -13316, 10, -4 }, { -8887, 10, -4 }, { -10348, 10, -4 }, { 36054, 10, -4 }, { 26723, 10, -4 }, { -19318, 10, -4 }, { -4871, 10, -4 }, { -17866, 10, -4 }, { 14694, 10, -4 }, { 25939, 10, -4 }, { -25662, 10, -4 }, { -21666, 10, -4 }, { -1561, 10, -3 }, { -11176, 10, -4 }, { -5023, 10, -4 }, { 4723, 10, -4 }, { 3094, 10, -4 }, { -33827, 10, -4 }, { 7571, 10, -4 }, { -8872, 10, -4 }, { -12079, 10, -4 }, { 15856, 10, -4 }, { 13109, 10, -4 }, { 12467, 10, -4 }, { -6541, 10, -4 }, { 6053, 10, -4 }, { 25235, 10, -4 }, { 23541, 10, -4 }, { -3499, 10, -3 }, { -27836, 10, -4 }, { -12911, 10, -4 }, { -22971, 10, -4 }, { -3714, 10, -4 }, { -42848, 10, -4 }, { -32922, 10, -4 }, { -35365, 10, -4 }, { -21857, 10, -4 }, { 1731, 10, -3 }, { 11331, 10, -4 }, { 10232, 10, -4 }, { 33878, 10, -4 }, { 3087, 10, -3 }, { 10683, 10, -4 }, { 2382, 10, -3 } }, z { { -7023, 10, -4 }, { -22013, 10, -4 }, { 2172, 10, -3 }, { 2152, 10, -4 }, { 21937, 10, -4 }, { -1336, 10, -4 }, { -10163, 10, -4 }, { 8801, 10, -4 }, { 1812, 10, -4 }, { 9445, 10, -4 }, { -486, 10, -3 }, { 12343, 10, -4 }, { -1648, 10, -4 }, { -10504, 10, -4 }, { -6413, 10, -4 }, { -7725, 10, -4 }, { 3346, 10, -4 }, { 12948, 10, -4 }, { -43, 10, -3 }, { 1201, 10, -3 }, { -8638, 10, -4 }, { -16006, 10, -4 }, { 3326, 10, -4 }, { 6139, 10, -4 }, { -4882, 10, -4 }, { 1101, 10, -4 }, { -1324, 10, -3 }, { -22, 10, -2 }, { 686, 10, -4 }, { -15591, 10, -4 }, { 15964, 10, -4 }, { 1905, 10, -3 }, { -18247, 10, -4 }, { 9894, 10, -4 }, { 646, 10, -3 }, { 23182, 10, -4 }, { -13381, 10, -4 }, { -24639, 10, -4 }, { 14682, 10, -4 }, { 3971, 10, -4 }, { -19701, 10, -4 }, { -94, 10, -4 }, { -843, 10, -4 }, { 6157, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03561B7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1004515, 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 { 61038, 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 { "10928967 22 13335003993902110472", "11089746 13 18340481179896201559", "11595378 159 16009026134019293397", "12403259 415 18410299137525744448", "12422481 6 17315329489611151930", "12596602 18 16081375223081804980", "12788726 201 17842271463525285601", "12925494 130 18263361383555135513", "13402501 40 18337954489676065053", "13583140 156 18336267860155526807", "13944108 23 17834675989681882781", "14178342 30 17603877706228006875", "14466204 15 18334007268691012218", "14848178 96 18343012320067050816", "15475509 84 17684358461124337314", "17868525 174 18411413974192723890", "17980427 26 18266156457918472622", "20775530 9 12903264398548077473", "20832881 197 18337674110279979050", "21033648 144 17988358290597316188", "21033648 29 18408880754593688296", "21279426 13 18264213509060715222", "21315764 268 18411140281179782283", "21475661 188 18411415116110835508", "22122407 14 17916317052338638873", "2838139 119 18272646810405670085", "5081480 168 16914006623879819109", "508706 21 18334291002752013591", "5265222 85 18042427853616230438", "57724786 102 17988376956499051360", "5895379 119 17341248156642394889", "6086070 43 18340471279849020982", "633830 44 18411409644438571166", "7226269 152 18342172259419167224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52057, 10, -2 }, { 1178, 10, -2 }, { 363, 10, -2 }, { 159, 10, -2 }, { 226, 10, -2 }, { 79, 10, -2 }, { -22, 10, -2 }, { 659, 10, -2 }, { -101, 10, -2 }, { -131, 10, -2 }, { -119, 10, -2 }, { 38, 10, -2 }, { 2, 10, -2 }, { 248, 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 { 1133399, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2839, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 165, 114, 41, 171, 150, 216, 197, 221, 185, 37, 147, 196, 119, 169, 112, 40, 141, 207, 223, 142, 226, 189, 85, 176, 138, 102, 149, 201, 215, 68, 206, 178, 192, 155, 77, 26, 83, 122, 212, 60, 162, 157, 54, 161, 182, 181, 204, 131, 208, 134, 198, 103, 65, 184, 210, 174, 168, 137, 4, 224, 9, 67, 135, 59, 209, 124, 53, 35, 120, 105, 218, 38, 44, 188, 163, 56, 111, 121, 51, 72, 200, 49, 5, 220, 84, 193, 76, 167, 180, 8, 95, 213, 94, 99, 98, 62, 86, 63, 219, 186, 173, 179, 24, 145, 191, 152, 79, 75, 211, 92, 43, 190, 158, 52, 48, 16, 217, 46, 57, 69, 203, 166, 139, 222, 20, 177, 101, 29, 23, 123, 71, 140, 127, 78, 153, 14, 156, 164, 108, 30, 106, 15, 160, 104, 87, 148, 117, 227, 70, 159, 88, 34, 61, 172, 19, 144, 58, 151, 80, 136, 113, 118, 66, 214, 115, 170, 91, 100, 97, 125, 50, 10, 143, 154, 11, 45, 25, 116, 13, 187, 109, 90, 205, 110, 33, 133, 73, 175, 74, 12, 225, 27, 22, 96, 32, 194, 183, 82, 81, 130, 132, 7, 107, 47, 128, 93, 39, 17, 36, 21, 89, 55, 146, 18, 199, 129, 42, 3, 2, 195, 28, 31, 126, 6, 202 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 0.91", "11 0.36", "12 0.3", "13 0.44", "14 0.54", "15 0.09", "16 0.1", "17 0.09", "19 0.1", "2 -0.57", "20 0.69", "21 -0.15", "22 -0.15", "23 0.13", "24 -0.15", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "33 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.52", "6 -0.66", "7 -0.55", "8 -0.66", "9 -0.9" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "1 9 donor", "6 15 19 21 23 25 26 rings", "6 16 17 22 24 27 28 rings", "6 7 8 13 16 17 20 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 30 } } }