PC-Compounds ::= { { id { id cid 25446020 }, 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 }, element { f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 17, 21, 26, 29, 27, 29, 12, 17, 46, 18, 20, 21, 9, 10, 23, 30, 11, 30, 13, 14, 37, 15, 38, 39, 16, 40, 41, 16, 42, 43, 44, 45, 18, 19, 47, 48, 49, 50, 22, 51, 52, 23, 24, 25, 53, 54, 26, 55, 28, 56, 27, 28, 57, 58, 59, 31, 32, 33, 34, 60, 35, 61, 36, 62, 36, 63 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 7, top 17, bottom 19, below 47, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 93098, 10, -4 }, { -40613, 10, -4 }, { 4992, 10, -4 }, { -62857, 10, -4 }, { -52059, 10, -4 }, { -22632, 10, -4 }, { -1273, 10, -3 }, { 23031, 10, -4 }, { 32515, 10, -4 }, { 26608, 10, -4 }, { 39301, 10, -4 }, { -30032, 10, -4 }, { -23405, 10, -4 }, { -3008, 10, -3 }, { -12664, 10, -4 }, { -16734, 10, -4 }, { -28624, 10, -4 }, { -18512, 10, -4 }, { -25101, 10, -4 }, { -21598, 10, -4 }, { 47, 10, -3 }, { -29467, 10, -4 }, { 9141, 10, -4 }, { -42957, 10, -4 }, { -23167, 10, -4 }, { -49756, 10, -4 }, { -4359, 10, -3 }, { -30284, 10, -4 }, { -64247, 10, -4 }, { 42526, 10, -4 }, { 55556, 10, -4 }, { 65488, 10, -4 }, { 58306, 10, -4 }, { 78171, 10, -4 }, { 70986, 10, -4 }, { 80919, 10, -4 }, { -40244, 10, -4 }, { -19215, 10, -4 }, { -30759, 10, -4 }, { -38246, 10, -4 }, { -31335, 10, -4 }, { -2864, 10, -4 }, { -11833, 10, -4 }, { -17545, 10, -4 }, { -917, 10, -3 }, { -12529, 10, -4 }, { -10735, 10, -4 }, { -34142, 10, -4 }, { -18256, 10, -4 }, { -28107, 10, -4 }, { -15305, 10, -4 }, { -27898, 10, -4 }, { 10705, 10, -4 }, { 4816, 10, -4 }, { -48244, 10, -4 }, { -12741, 10, -4 }, { -25475, 10, -4 }, { -71993, 10, -4 }, { -67444, 10, -4 }, { 63648, 10, -4 }, { 50812, 10, -4 }, { 8591, 10, -3 }, { 73135, 10, -4 } }, y { { 1103, 10, -4 }, { -17315, 10, -4 }, { 716, 10, -3 }, { 24513, 10, -4 }, { 45341, 10, -4 }, { -31864, 10, -4 }, { -314, 10, -3 }, { 5665, 10, -4 }, { -609, 10, -4 }, { 17282, 10, -4 }, { 18925, 10, -4 }, { -43122, 10, -4 }, { -56381, 10, -4 }, { -43334, 10, -4 }, { -58403, 10, -4 }, { -49695, 10, -4 }, { -19731, 10, -4 }, { -9392, 10, -4 }, { 859, 10, -4 }, { -1716, 10, -4 }, { 1758, 10, -4 }, { 11109, 10, -4 }, { -22, 10, -4 }, { 10833, 10, -4 }, { 23262, 10, -4 }, { 22835, 10, -4 }, { 34729, 10, -4 }, { 35276, 10, -4 }, { 38797, 10, -4 }, { 8077, 10, -4 }, { 6281, 10, -4 }, { 15833, 10, -4 }, { -5018, 10, -4 }, { 14085, 10, -4 }, { -6767, 10, -4 }, { 2784, 10, -4 }, { -42658, 10, -4 }, { -56583, 10, -4 }, { -64488, 10, -4 }, { -49734, 10, -4 }, { -33464, 10, -4 }, { -55239, 10, -4 }, { -68954, 10, -4 }, { -5551, 10, -3 }, { -41935, 10, -4 }, { -32686, 10, -4 }, { -14497, 10, -4 }, { 5301, 10, -4 }, { 9037, 10, -4 }, { -3914, 10, -4 }, { -1195, 10, -4 }, { -10358, 10, -4 }, { -10635, 10, -4 }, { 5086, 10, -4 }, { 1661, 10, -4 }, { 23553, 10, -4 }, { 44663, 10, -4 }, { 40833, 10, -4 }, { 42995, 10, -4 }, { 2474, 10, -3 }, { -12663, 10, -4 }, { 21517, 10, -4 }, { -15561, 10, -4 } }, z { { 14827, 10, -4 }, { -8603, 10, -4 }, { 8225, 10, -4 }, { 905, 10, -4 }, { 6415, 10, -4 }, { -6708, 10, -4 }, { -3011, 10, -4 }, { -12725, 10, -4 }, { -5627, 10, -4 }, { -18371, 10, -4 }, { -14852, 10, -4 }, { -1564, 10, -4 }, { -5106, 10, -4 }, { 13668, 10, -4 }, { 5568, 10, -4 }, { 17458, 10, -4 }, { -9841, 10, -4 }, { -14615, 10, -4 }, { -23712, 10, -4 }, { 8592, 10, -4 }, { -1909, 10, -4 }, { 8095, 10, -4 }, { -14284, 10, -4 }, { 4477, 10, -4 }, { 11309, 10, -4 }, { 4187, 10, -4 }, { 7333, 10, -4 }, { 10939, 10, -4 }, { 2344, 10, -4 }, { -7252, 10, -4 }, { -1564, 10, -4 }, { -373, 10, -3 }, { 6137, 10, -4 }, { 1809, 10, -4 }, { 11675, 10, -4 }, { 9511, 10, -4 }, { -5497, 10, -4 }, { -15217, 10, -4 }, { -4355, 10, -4 }, { 17237, 10, -4 }, { 18215, 10, -4 }, { 1813, 10, -4 }, { 8372, 10, -4 }, { 26696, 10, -4 }, { 19121, 10, -4 }, { -7427, 10, -4 }, { -20379, 10, -4 }, { -19539, 10, -4 }, { -26183, 10, -4 }, { -33112, 10, -4 }, { 17592, 10, -4 }, { 10743, 10, -4 }, { -16434, 10, -4 }, { -22924, 10, -4 }, { 2328, 10, -4 }, { 143, 10, -2 }, { 13444, 10, -4 }, { 9827, 10, -4 }, { -7264, 10, -4 }, { -9685, 10, -4 }, { 8032, 10, -4 }, { 129, 10, -4 }, { 17673, 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 "0184468400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899535, 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 { 55979, 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 { "10074138 170 18411695504413360473", "10305334 12 18334573529859276242", "10675989 125 17767135206579430861", "11093857 5 18339658827690000350", "11763715 3 17470758931440982381", "12988421 55 18263921043236138853", "13165053 371 17402898817225804161", "13560911 23 18338503258116843736", "14150023 24 18263640672092103933", "14190465 44 18342457062484692964", "14844126 61 18268995460902006987", "15131766 46 16446474703336593204", "15684973 49 18128796642760079295", "18393751 57 18265346027570455701", "19304144 158 17971195829818854061", "21033648 29 18197516055403482685", "21133410 221 17559650980345482984", "21304303 282 18411700976676605423", "21639891 77 17988365991389211209", "23522609 53 17823439222197377876", "3504750 166 18334566950490851918", "4073 2 18412829097414005126", "42626532 9 18123188167179477051", "44880168 125 13984960535728305160", "49967989 163 18267317589484118990", "5080951 261 17968087659561983311", "6058803 2 17825405217216610036", "6691757 9 18342181054926893337", "9896288 288 18336555971215536475", "9961470 85 18268718216694929798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 1967, 10, -2 }, { 743, 10, -2 }, { 16, 10, -1 }, { 515, 10, -1 }, { 1157, 10, -2 }, { 42, 10, -2 }, { -1615, 10, -2 }, { -64, 10, -1 }, { -1796, 10, -2 }, { -265, 10, -2 }, { 15, 10, -2 }, { 31, 10, -2 }, { -211, 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 { 1475586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 17, 66, 34, 97, 36, 106, 163, 59, 13, 160, 31, 141, 178, 127, 54, 101, 42, 73, 131, 146, 44, 168, 90, 125, 158, 171, 32, 144, 126, 46, 60, 12, 96, 142, 156, 103, 161, 3, 23, 33, 72, 135, 173, 22, 26, 132, 108, 107, 148, 172, 21, 85, 78, 95, 87, 94, 82, 175, 25, 62, 86, 115, 165, 80, 122, 30, 164, 116, 145, 50, 76, 138, 61, 150, 56, 8, 39, 43, 83, 11, 104, 152, 117, 176, 118, 123, 49, 69, 167, 38, 5, 93, 64, 162, 140, 68, 133, 18, 102, 100, 24, 45, 113, 154, 170, 91, 40, 149, 169, 157, 112, 47, 75, 139, 119, 28, 70, 99, 41, 48, 155, 55, 159, 58, 114, 52, 67, 147, 27, 77, 6, 37, 15, 79, 128, 124, 65, 16, 111, 110, 9, 137, 153, 134, 53, 84, 120, 10, 129, 19, 105, 29, 177, 51, 88, 174, 143, 14, 121, 74, 89, 20, 136, 81, 4, 35, 63, 71, 7, 57, 92, 2, 98, 166, 109, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.3", "17 0.57", "18 0.36", "2 -0.57", "20 0.44", "21 0.57", "22 -0.14", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.57", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "46 0.37", "5 -0.36", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 0.58", "9 -0.71" } }, { 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 { 116, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 9 11 30 cation", "5 12 13 14 15 16 rings", "5 4 5 26 27 29 rings", "5 8 9 10 11 30 rings", "6 22 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }