PC-Compounds ::= { { id { id cid 132706 }, 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 }, element { n, n, n, n, 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, 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, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31 }, aid2 { 3, 10, 13, 10, 14, 14, 21, 23, 7, 30, 8, 30, 8, 59, 10, 11, 32, 33, 16, 34, 35, 14, 15, 36, 37, 17, 38, 39, 18, 40, 41, 19, 42, 43, 20, 21, 22, 44, 45, 46, 47, 48, 24, 49, 50, 51, 52, 53, 24, 25, 54, 26, 27, 28, 30, 29, 55, 31, 56, 31, 57, 58 }, order { single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -26784, 10, -4 }, { -42612, 10, -4 }, { -2201, 10, -3 }, { 1772, 10, -3 }, { 30122, 10, -4 }, { 23947, 10, -4 }, { 21128, 10, -4 }, { 17178, 10, -4 }, { -46684, 10, -4 }, { -39032, 10, -4 }, { -43684, 10, -4 }, { -31448, 10, -4 }, { -19086, 10, -4 }, { -31958, 10, -4 }, { -25107, 10, -4 }, { -52045, 10, -4 }, { -4666, 10, -4 }, { -24368, 10, -4 }, { -49251, 10, -4 }, { -26, 10, -3 }, { 4637, 10, -4 }, { -1772, 10, -3 }, { 21633, 10, -4 }, { 13126, 10, -4 }, { 35652, 10, -4 }, { 40409, 10, -4 }, { 44517, 10, -4 }, { 54031, 10, -4 }, { 58139, 10, -4 }, { 31581, 10, -4 }, { 62894, 10, -4 }, { -45144, 10, -4 }, { -57372, 10, -4 }, { -33026, 10, -4 }, { -45648, 10, -4 }, { -41651, 10, -4 }, { -25821, 10, -4 }, { -20007, 10, -4 }, { -23297, 10, -4 }, { -30914, 10, -4 }, { -15019, 10, -4 }, { -62707, 10, -4 }, { -4986, 10, -3 }, { -18706, 10, -4 }, { -34457, 10, -4 }, { -5166, 10, -3 }, { -55321, 10, -4 }, { -38717, 10, -4 }, { -7159, 10, -4 }, { 1821, 10, -4 }, { -7484, 10, -4 }, { -17303, 10, -4 }, { -233, 10, -2 }, { 16633, 10, -4 }, { 41, 10, -1 }, { 57956, 10, -4 }, { 65043, 10, -4 }, { 73501, 10, -4 }, { 1751, 10, -3 } }, y { { 6621, 10, -4 }, { -673, 10, -3 }, { -5579, 10, -4 }, { 9784, 10, -4 }, { -16447, 10, -4 }, { -17492, 10, -4 }, { -26021, 10, -4 }, { -27002, 10, -4 }, { 17706, 10, -4 }, { 5851, 10, -4 }, { 21971, 10, -4 }, { -28258, 10, -4 }, { 18397, 10, -4 }, { -13303, 10, -4 }, { -34685, 10, -4 }, { 34014, 10, -4 }, { 16761, 10, -4 }, { -49889, 10, -4 }, { 37837, 10, -4 }, { 20471, 10, -4 }, { 11515, 10, -4 }, { -5628, 10, -3 }, { 13505, 10, -4 }, { 18844, 10, -4 }, { 11513, 10, -4 }, { -42, 10, -3 }, { 21897, 10, -4 }, { -1969, 10, -4 }, { 20347, 10, -4 }, { -11375, 10, -4 }, { 8416, 10, -4 }, { 26145, 10, -4 }, { 15295, 10, -4 }, { 2436, 10, -3 }, { 13529, 10, -4 }, { -32059, 10, -4 }, { -31092, 10, -4 }, { 20093, 10, -4 }, { 27141, 10, -4 }, { -32053, 10, -4 }, { -30632, 10, -4 }, { 31729, 10, -4 }, { 42568, 10, -4 }, { -52532, 10, -4 }, { -54011, 10, -4 }, { 29586, 10, -4 }, { 46479, 10, -4 }, { 40468, 10, -4 }, { 24621, 10, -4 }, { 8447, 10, -4 }, { -52604, 10, -4 }, { -6715, 10, -3 }, { -54088, 10, -4 }, { 21706, 10, -4 }, { 31271, 10, -4 }, { -112, 10, -2 }, { 2843, 10, -3 }, { 7209, 10, -4 }, { -32158, 10, -4 } }, z { { -11886, 10, -4 }, { -4901, 10, -4 }, { -14777, 10, -4 }, { -16946, 10, -4 }, { 19056, 10, -4 }, { -2704, 10, -4 }, { 16385, 10, -4 }, { 3616, 10, -4 }, { -176, 10, -3 }, { -6021, 10, -4 }, { 12749, 10, -4 }, { -11346, 10, -4 }, { -15039, 10, -4 }, { -10358, 10, -4 }, { 1029, 10, -4 }, { 17076, 10, -4 }, { -11056, 10, -4 }, { -367, 10, -4 }, { 31524, 10, -4 }, { 1598, 10, -4 }, { -19883, 10, -4 }, { 11721, 10, -4 }, { -4551, 10, -4 }, { 4993, 10, -4 }, { -1736, 10, -4 }, { 3701, 10, -4 }, { -4594, 10, -4 }, { 6279, 10, -4 }, { -2014, 10, -4 }, { 6789, 10, -4 }, { 3423, 10, -4 }, { -8578, 10, -4 }, { -2503, 10, -4 }, { 1376, 10, -3 }, { 19484, 10, -4 }, { -12676, 10, -4 }, { -20327, 10, -4 }, { -25831, 10, -4 }, { -10002, 10, -4 }, { 996, 10, -3 }, { 2527, 10, -4 }, { 15965, 10, -4 }, { 10581, 10, -4 }, { -9375, 10, -4 }, { -1545, 10, -4 }, { 38303, 10, -4 }, { 34399, 10, -4 }, { 32916, 10, -4 }, { 8892, 10, -4 }, { -29909, 10, -4 }, { 12969, 10, -4 }, { 10513, 10, -4 }, { 2088, 10, -3 }, { 14857, 10, -4 }, { -8841, 10, -4 }, { 10483, 10, -4 }, { -4241, 10, -4 }, { 5421, 10, -4 }, { 23606, 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 "0002066200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523628, 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 { 53496, 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 { "10190206 1 16957908234198679828", "11513181 2 18272363200857393310", "11552529 35 18268705202832480157", "12422481 6 17758126899846178537", "12633257 1 18266444426173298727", "12788726 201 17632294510911778177", "14341114 328 18412537704930494660", "14347329 18 16271651065982442896", "14765038 42 18410018701920778000", "14856354 85 18340490066394845844", "15484559 13 15298533587081823684", "16067690 210 16988272076179477057", "16112460 7 18340768118018487227", "20775530 9 17755282806456356231", "21421861 104 18193841444683264728", "23522609 53 18263948642802270412", "3633792 109 18264753399672282997", "4616759 239 18200578320041111120", "463206 1 18188204424244286030", "5104073 3 18340475751595901904", "5309563 4 17543347610933682631", "6086070 43 13901610880343234812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59812, 10, -2 }, { 1288, 10, -2 }, { 605, 10, -2 }, { 19, 10, -1 }, { 778, 10, -2 }, { 878, 10, -2 }, { -73, 10, -2 }, { -86, 10, -1 }, { -421, 10, -2 }, { -939, 10, -2 }, { -355, 10, -2 }, { -211, 10, -2 }, { -121, 10, -2 }, { -4, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 127783, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3264, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 27, 251, 65, 243, 260, 230, 231, 144, 239, 87, 248, 114, 101, 47, 58, 186, 146, 241, 207, 229, 157, 71, 171, 208, 240, 263, 127, 19, 235, 160, 145, 166, 125, 90, 7, 112, 67, 137, 214, 152, 188, 119, 237, 184, 172, 136, 141, 154, 86, 187, 222, 227, 60, 54, 9, 168, 218, 53, 159, 16, 133, 200, 84, 232, 215, 185, 238, 29, 175, 224, 196, 78, 261, 23, 161, 50, 170, 180, 182, 12, 212, 176, 82, 5, 148, 120, 73, 221, 79, 88, 247, 129, 116, 104, 173, 95, 14, 164, 4, 24, 254, 155, 211, 66, 165, 199, 61, 201, 257, 163, 217, 115, 123, 107, 91, 158, 108, 140, 138, 40, 191, 68, 220, 105, 128, 179, 74, 32, 92, 69, 258, 21, 117, 223, 131, 72, 121, 189, 177, 17, 97, 153, 162, 134, 80, 135, 202, 209, 256, 178, 228, 111, 38, 102, 216, 149, 52, 205, 109, 236, 203, 139, 63, 259, 147, 31, 192, 34, 190, 195, 70, 151, 206, 33, 246, 143, 118, 262, 219, 42, 242, 43, 174, 51, 35, 183, 41, 156, 234, 124, 142, 20, 85, 233, 8, 193, 103, 132, 55, 122, 210, 75, 167, 194, 44, 28, 6, 18, 94, 113, 89, 99, 36, 225, 46, 250, 130, 11, 77, 181, 76, 62, 244, 25, 106, 255, 96, 59, 110, 49, 245, 39, 13, 126, 81, 213, 2, 169, 57, 3, 100, 150, 197, 198, 252, 249, 56, 22, 253, 204, 30, 93, 15, 26, 98, 83, 226, 45, 64, 48, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 0.31", "10 0.01", "12 0.18", "13 0.4", "14 0.34", "17 -0.14", "2 -0.57", "20 -0.15", "21 0.16", "23 0.31", "24 -0.15", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.71", "30 0.46", "31 -0.15", "4 -0.62", "49 0.15", "5 -0.71", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.27", "6 -0.23", "7 0.57", "8 -0.42", "9 0.18" } }, { 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 { 1, 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 19 hydrophobe", "1 22 hydrophobe", "1 4 acceptor", "3 1 2 10 cation", "3 2 3 14 cation", "3 5 6 30 cation", "5 1 2 3 10 14 rings", "5 5 6 7 8 30 rings", "6 25 26 27 28 29 31 rings", "6 4 17 20 21 23 24 rings" } } }, count { heavy-atom 31, 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 9 } } }