PC-Compounds ::= { { id { id cid 25162458 }, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, element { cl, s, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 21, 3, 4, 6, 14, 19, 9, 10, 11, 12, 13, 19, 22, 23, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 15, 45, 46, 16, 17, 47, 48, 49, 18, 50, 20, 51, 19, 21, 21, 52, 24, 53, 54, 25, 55, 56, 26, 57, 58, 27, 28, 29, 30, 31, 59, 32, 60, 33, 61, 34, 62, 35, 63, 35, 64, 36, 65, 36, 66, 67, 68 }, order { single, double, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -1144, 10, -3 }, { 29921, 10, -4 }, { 24576, 10, -4 }, { 33841, 10, -4 }, { -5584, 10, -4 }, { 42936, 10, -4 }, { 59495, 10, -4 }, { -21684, 10, -4 }, { 48469, 10, -4 }, { 40936, 10, -4 }, { 61554, 10, -4 }, { 54168, 10, -4 }, { 71979, 10, -4 }, { 18248, 10, -4 }, { 77255, 10, -4 }, { 9208, 10, -4 }, { 18068, 10, -4 }, { -11, 10, -4 }, { -9266, 10, -4 }, { 8849, 10, -4 }, { -191, 10, -4 }, { -25557, 10, -4 }, { -31529, 10, -4 }, { -21466, 10, -4 }, { -41198, 10, -4 }, { -2518, 10, -3 }, { -38393, 10, -4 }, { -52988, 10, -4 }, { -37587, 10, -4 }, { -16207, 10, -4 }, { -47378, 10, -4 }, { -61974, 10, -4 }, { -41018, 10, -4 }, { -19639, 10, -4 }, { -59167, 10, -4 }, { -32045, 10, -4 }, { 41431, 10, -4 }, { 5048, 10, -3 }, { 3757, 10, -3 }, { 33417, 10, -4 }, { 64953, 10, -4 }, { 6912, 10, -3 }, { 61377, 10, -4 }, { 52389, 10, -4 }, { 70106, 10, -4 }, { 79672, 10, -4 }, { 81766, 10, -4 }, { 6942, 10, -3 }, { 85126, 10, -4 }, { 9369, 10, -4 }, { 25018, 10, -4 }, { 884, 10, -3 }, { -21157, 10, -4 }, { -36374, 10, -4 }, { -36786, 10, -4 }, { -2627, 10, -3 }, { -10722, 10, -4 }, { -26183, 10, -4 }, { -29259, 10, -4 }, { -55407, 10, -4 }, { -44671, 10, -4 }, { -6519, 10, -4 }, { -45195, 10, -4 }, { -71171, 10, -4 }, { -5068, 10, -3 }, { -12653, 10, -4 }, { -66167, 10, -4 }, { -34717, 10, -4 } }, y { { 19625, 10, -4 }, { -19247, 10, -4 }, { -23374, 10, -4 }, { -29007, 10, -4 }, { 25554, 10, -4 }, { -8426, 10, -4 }, { 15009, 10, -4 }, { 8653, 10, -4 }, { -1984, 10, -4 }, { 15, 10, -2 }, { 5117, 10, -4 }, { 8532, 10, -4 }, { 22007, 10, -4 }, { -8294, 10, -4 }, { 29316, 10, -4 }, { -1264, 10, -4 }, { -667, 10, -3 }, { 739, 10, -3 }, { 14527, 10, -4 }, { 1984, 10, -4 }, { 9015, 10, -4 }, { -4425, 10, -4 }, { 15204, 10, -4 }, { -15883, 10, -4 }, { 23487, 10, -4 }, { -29449, 10, -4 }, { 36899, 10, -4 }, { 1777, 10, -3 }, { -35043, 10, -4 }, { -36398, 10, -4 }, { 44595, 10, -4 }, { 25465, 10, -4 }, { -47587, 10, -4 }, { -48941, 10, -4 }, { 38878, 10, -4 }, { -54534, 10, -4 }, { 5367, 10, -4 }, { -9561, 10, -4 }, { -3555, 10, -4 }, { 8923, 10, -4 }, { 9845, 10, -4 }, { -2277, 10, -4 }, { 1276, 10, -4 }, { 16042, 10, -4 }, { 29475, 10, -4 }, { 15176, 10, -4 }, { 22539, 10, -4 }, { 35176, 10, -4 }, { 36308, 10, -4 }, { -2375, 10, -4 }, { -1203, 10, -3 }, { 3139, 10, -4 }, { -5956, 10, -4 }, { -4627, 10, -4 }, { 77, 10, -2 }, { 21662, 10, -4 }, { -15704, 10, -4 }, { -14583, 10, -4 }, { 41495, 10, -4 }, { 7381, 10, -4 }, { -29714, 10, -4 }, { -32138, 10, -4 }, { 55039, 10, -4 }, { 21024, 10, -4 }, { -5194, 10, -3 }, { -54348, 10, -4 }, { 44872, 10, -4 }, { -64299, 10, -4 } }, z { { -25761, 10, -4 }, { 1146, 10, -4 }, { 13946, 10, -4 }, { -8796, 10, -4 }, { 8709, 10, -4 }, { 375, 10, -3 }, { 5609, 10, -4 }, { 7456, 10, -4 }, { -85, 10, -2 }, { 14688, 10, -4 }, { -5064, 10, -4 }, { 17678, 10, -4 }, { 8613, 10, -4 }, { -6299, 10, -4 }, { -3617, 10, -4 }, { 1665, 10, -4 }, { -20152, 10, -4 }, { -4223, 10, -4 }, { 4493, 10, -4 }, { -26041, 10, -4 }, { -18076, 10, -4 }, { 221, 10, -3 }, { 15954, 10, -4 }, { 11435, 10, -4 }, { 7996, 10, -4 }, { 5971, 10, -4 }, { 5387, 10, -4 }, { 3215, 10, -4 }, { 9032, 10, -4 }, { -2137, 10, -4 }, { -2004, 10, -4 }, { -4176, 10, -4 }, { 3986, 10, -4 }, { -7185, 10, -4 }, { -6785, 10, -4 }, { -4122, 10, -4 }, { -12534, 10, -4 }, { -16146, 10, -4 }, { 23795, 10, -4 }, { 11811, 10, -4 }, { -14332, 10, -4 }, { -2113, 10, -4 }, { 21681, 10, -4 }, { 2547, 10, -3 }, { 16427, 10, -4 }, { 12429, 10, -4 }, { -10928, 10, -4 }, { -8544, 10, -4 }, { -575, 10, -4 }, { 12478, 10, -4 }, { -26553, 10, -4 }, { -3685, 10, -3 }, { -769, 10, -3 }, { 566, 10, -4 }, { 2198, 10, -3 }, { 23097, 10, -4 }, { 13504, 10, -4 }, { 21266, 10, -4 }, { 9059, 10, -4 }, { 5273, 10, -4 }, { 15319, 10, -4 }, { -4604, 10, -4 }, { -4033, 10, -4 }, { -7871, 10, -4 }, { 6364, 10, -4 }, { -13502, 10, -4 }, { -12533, 10, -4 }, { -8054, 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 "017FF2DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 791182, 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 { 40615, 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 { "10675989 125 17764311643840503353", "10816530 23 18339643339235616402", "10906281 52 17702956829025909737", "11578080 2 18411420592431501802", "12106331 60 17901410083799607766", "12422481 6 17098063724103967221", "12539765 74 18057326081226672565", "12608794 3 17829303827344892491", "14068700 675 17974846477866000679", "15324884 4 17903958519845982683", "20511986 3 17894627028636488729", "20587220 17 17688015424552632181", "21033648 29 18265343815445975217", "2132832 1 17972041598117986615", "23559900 14 18126025792248233428", "4017518 198 18051704243540225575", "4066623 53 18125148580371928063", "4403749 210 18335419050549244745", "463206 1 17759526964194617579", "469060 322 17604419817068420182", "57527293 21 17895182295790099200", "6371380 46 18052543171001434310", "6898599 12 18409731772161294241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71403, 10, -2 }, { 1582, 10, -2 }, { 708, 10, -2 }, { 176, 10, -2 }, { 2257, 10, -2 }, { 677, 10, -2 }, { 88, 10, -2 }, { -1554, 10, -2 }, { -329, 10, -2 }, { -1422, 10, -2 }, { 17, 10, -2 }, { 77, 10, -2 }, { -47, 10, -2 }, { 93, 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 { 1493401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 224, 82, 99, 83, 97, 68, 12, 75, 98, 32, 186, 158, 142, 155, 180, 141, 173, 129, 35, 198, 161, 69, 67, 148, 80, 46, 178, 185, 78, 33, 49, 37, 140, 213, 166, 92, 60, 130, 85, 199, 119, 151, 8, 57, 19, 126, 210, 106, 145, 187, 175, 177, 162, 89, 13, 204, 207, 205, 221, 16, 223, 174, 132, 216, 91, 2, 202, 31, 146, 179, 230, 165, 154, 152, 144, 131, 195, 94, 112, 59, 56, 71, 193, 190, 18, 77, 122, 164, 181, 40, 201, 23, 88, 176, 227, 157, 120, 36, 127, 150, 215, 118, 135, 188, 159, 169, 54, 42, 192, 133, 116, 76, 73, 226, 25, 90, 194, 22, 64, 5, 48, 79, 95, 189, 27, 6, 160, 107, 197, 218, 138, 214, 44, 104, 115, 70, 222, 58, 62, 124, 128, 28, 153, 34, 220, 101, 147, 184, 21, 219, 203, 108, 125, 121, 14, 103, 123, 41, 102, 7, 47, 231, 211, 39, 196, 9, 228, 111, 93, 168, 191, 149, 65, 17, 113, 182, 24, 86, 156, 11, 171, 200, 212, 74, 105, 63, 134, 87, 15, 51, 26, 50, 136, 81, 206, 96, 217, 4, 117, 225, 84, 172, 167, 163, 170, 10, 38, 52, 100, 183, 72, 114, 53, 109, 43, 209, 20, 110, 139, 30, 66, 143, 3, 55, 208, 61, 137, 45, 229 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.18", "10 0.36", "11 0.27", "12 0.27", "13 0.27", "14 -0.01", "16 -0.15", "17 -0.15", "18 0.09", "19 0.54", "2 1.45", "20 -0.15", "21 0.18", "22 0.3", "23 0.44", "24 0.14", "25 -0.14", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.65", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.81", "8 -0.66", "9 0.36" } }, { 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 { 112, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "6 14 16 17 18 20 21 rings", "6 25 27 28 31 32 35 rings", "6 26 29 30 33 34 36 rings", "6 6 7 9 10 11 12 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 1 } } }