PC-Compounds ::= { { id { id cid 49835976 }, 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 }, element { br, s, s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25 }, aid2 { 23, 6, 7, 8, 17, 17, 23, 26, 14, 11, 34, 14, 16, 38, 11, 12, 13, 27, 14, 28, 15, 29, 30, 31, 32, 33, 35, 36, 37, 18, 39, 40, 19, 21, 22, 20, 41, 23, 44, 24, 42, 25, 43, 26, 45, 26, 46 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 12, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 14, below 28, 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 }, conformers { { x { { -2131, 10, -3 }, { 29721, 10, -4 }, { 8226, 10, -4 }, { -6185, 10, -3 }, { 1309, 10, -3 }, { 32421, 10, -4 }, { 3778, 10, -3 }, { 2954, 10, -3 }, { -1864, 10, -4 }, { 28827, 10, -4 }, { 20714, 10, -4 }, { 3635, 10, -3 }, { 38321, 10, -4 }, { 10493, 10, -4 }, { 44117, 10, -4 }, { -13295, 10, -4 }, { 129, 10, -2 }, { -26243, 10, -4 }, { 2541, 10, -4 }, { -9391, 10, -4 }, { -31836, 10, -4 }, { -3268, 10, -3 }, { -7698, 10, -4 }, { -43864, 10, -4 }, { -44709, 10, -4 }, { -50302, 10, -4 }, { 21672, 10, -4 }, { 15391, 10, -4 }, { 43311, 10, -4 }, { 29211, 10, -4 }, { 32976, 10, -4 }, { 42572, 10, -4 }, { 46603, 10, -4 }, { 31768, 10, -4 }, { 37671, 10, -4 }, { 48132, 10, -4 }, { 52592, 10, -4 }, { -2821, 10, -4 }, { -12473, 10, -4 }, { -12844, 10, -4 }, { 3444, 10, -4 }, { -26926, 10, -4 }, { -28414, 10, -4 }, { -18707, 10, -4 }, { -48222, 10, -4 }, { -49722, 10, -4 } }, y { { 37744, 10, -4 }, { 17644, 10, -4 }, { 27711, 10, -4 }, { -4977, 10, -4 }, { -9434, 10, -4 }, { 15116, 10, -4 }, { 27184, 10, -4 }, { 292, 10, -3 }, { -14337, 10, -4 }, { -20789, 10, -4 }, { -8088, 10, -4 }, { -26512, 10, -4 }, { -18041, 10, -4 }, { -10611, 10, -4 }, { -39252, 10, -4 }, { -17313, 10, -4 }, { 22884, 10, -4 }, { -14025, 10, -4 }, { 23942, 10, -4 }, { 2878, 10, -3 }, { -1321, 10, -4 }, { -2367, 10, -3 }, { 31233, 10, -4 }, { 1736, 10, -4 }, { -20613, 10, -4 }, { -791, 10, -3 }, { -28445, 10, -4 }, { -4941, 10, -4 }, { -19076, 10, -4 }, { -28884, 10, -4 }, { -13284, 10, -4 }, { -27339, 10, -4 }, { -11513, 10, -4 }, { 2995, 10, -4 }, { -46773, 10, -4 }, { -43503, 10, -4 }, { -37306, 10, -4 }, { -15724, 10, -4 }, { -11885, 10, -4 }, { -27983, 10, -4 }, { 21361, 10, -4 }, { 622, 10, -3 }, { -33596, 10, -4 }, { 3033, 10, -3 }, { 11624, 10, -4 }, { -28117, 10, -4 } }, z { { 1758, 10, -3 }, { -5937, 10, -4 }, { 11265, 10, -4 }, { -13471, 10, -4 }, { 2096, 10, -3 }, { -19962, 10, -4 }, { 1438, 10, -4 }, { 253, 10, -3 }, { 3903, 10, -4 }, { -5474, 10, -4 }, { -1987, 10, -4 }, { 6749, 10, -4 }, { -17212, 10, -4 }, { 9002, 10, -4 }, { 3673, 10, -4 }, { 12227, 10, -4 }, { -4485, 10, -4 }, { 5375, 10, -4 }, { -13503, 10, -4 }, { -7404, 10, -4 }, { 6762, 10, -4 }, { -2379, 10, -4 }, { 6045, 10, -4 }, { 399, 10, -4 }, { -8742, 10, -4 }, { -7354, 10, -4 }, { -8783, 10, -4 }, { -1105, 10, -3 }, { 10801, 10, -4 }, { 1471, 10, -3 }, { -25504, 10, -4 }, { -21121, 10, -4 }, { -14268, 10, -4 }, { 12566, 10, -4 }, { -981, 10, -4 }, { 12931, 10, -4 }, { -2963, 10, -4 }, { -6118, 10, -4 }, { 21718, 10, -4 }, { 14704, 10, -4 }, { -23975, 10, -4 }, { 1283, 10, -3 }, { -3553, 10, -4 }, { -12702, 10, -4 }, { 1485, 10, -4 }, { -14783, 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 "02F86FC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 360656, 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 { 50764, 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 { "1100329 8 18050571746304561817", "11513181 2 18129957688409737263", "11578080 2 17988358149401265098", "116883 192 18340493261807886494", "12788726 201 18193290606495510974", "14251757 17 18040702663451709645", "14866123 147 18052540967972634169", "15081414 286 18262526999672654309", "15210252 30 17677336146245350028", "15297060 5 17483950485805220929", "17093844 170 18188482605002738413", "17909252 39 18342749502871093558", "20567600 299 18052815033904035653", "20600515 1 17613674225618319616", "20775438 99 17907269385849735295", "20775530 9 18338809917879398636", "20905425 154 18410862078736438988", "21860390 5 18337110188882954822", "22289505 5 18336259136812808639", "23559900 14 18411972581407591355", "238 59 17545325632213888129", "244849 19 16984870118721427626", "513532 50 17774153659972232945", "59755656 215 18408323311415841228", "70251023 43 18335983056336647131", "7471813 234 18410289169054629318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51387, 10, -2 }, { 966, 10, -2 }, { 527, 10, -2 }, { 158, 10, -2 }, { 619, 10, -2 }, { 255, 10, -2 }, { 1, 10, -2 }, { -838, 10, -2 }, { 305, 10, -2 }, { -171, 10, -2 }, { -91, 10, -2 }, { -21, 10, -2 }, { 42, 10, -2 }, { -192, 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 { 1022387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 126, 91, 104, 116, 62, 131, 16, 79, 121, 81, 29, 88, 38, 17, 112, 107, 55, 9, 67, 95, 118, 35, 46, 36, 54, 122, 57, 37, 93, 40, 84, 108, 70, 119, 85, 124, 59, 101, 10, 86, 18, 23, 105, 111, 99, 133, 117, 96, 56, 65, 52, 74, 114, 2, 120, 94, 60, 26, 47, 53, 78, 83, 92, 43, 64, 22, 21, 82, 102, 48, 110, 115, 130, 123, 33, 73, 68, 15, 77, 41, 42, 87, 13, 69, 125, 106, 51, 20, 128, 113, 129, 28, 89, 109, 7, 6, 58, 71, 12, 14, 75, 76, 80, 45, 127, 103, 44, 11, 19, 32, 98, 90, 61, 49, 132, 72, 50, 8, 34, 25, 3, 97, 24, 63, 31, 100, 66, 4, 30, 5, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.06", "11 0.42", "14 0.57", "16 0.44", "17 -0.02", "18 -0.14", "19 -0.15", "2 1.5", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 0.19", "3 -0.08", "34 0.42", "38 0.37", "4 -0.19", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.91", "9 -0.73" } }, { 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 { 9, 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 hydrophobe", "1 13 hydrophobe", "1 15 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 3 17 19 20 23 rings", "6 18 21 22 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }