PC-Compounds ::= { { id { id cid 442534 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 18, 17, 18, 13, 22, 17, 46, 20, 24, 22, 26, 23, 52, 25, 55, 24, 27, 56, 29, 59, 13, 14, 18, 20, 15, 16, 16, 17, 35, 19, 21, 36, 37, 19, 38, 39, 40, 41, 42, 43, 44, 45, 23, 47, 25, 48, 28, 27, 49, 27, 29, 50, 51, 30, 31, 53, 54, 32, 57, 33, 58, 34, 60, 34, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 18, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 12, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 19, bottom 13, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 4, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 12, bottom 2, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 6, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 22, bottom 25, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 8, top 27, bottom 23, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 27, bottom 29, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 10, top 25, bottom 26, below 51, 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 }, conformers { { x { { 13005, 10, -4 }, { -8809, 10, -4 }, { 19935, 10, -4 }, { -15048, 10, -4 }, { -21809, 10, -4 }, { 19401, 10, -4 }, { 45933, 10, -4 }, { 50395, 10, -4 }, { -23603, 10, -4 }, { 43208, 10, -4 }, { 8248, 10, -4 }, { -2349, 10, -4 }, { 10916, 10, -4 }, { -8727, 10, -4 }, { 16471, 10, -4 }, { 2069, 10, -4 }, { -642, 10, -3 }, { -938, 10, -4 }, { 8503, 10, -4 }, { -812, 10, -3 }, { 3143, 10, -3 }, { 27873, 10, -4 }, { 36744, 10, -4 }, { -28379, 10, -4 }, { 44513, 10, -4 }, { 2675, 10, -3 }, { 35315, 10, -4 }, { -42501, 10, -4 }, { 16665, 10, -4 }, { -48872, 10, -4 }, { -4882, 10, -3 }, { -6214, 10, -3 }, { -62089, 10, -4 }, { -68748, 10, -4 }, { -19101, 10, -4 }, { 5757, 10, -4 }, { -685, 10, -4 }, { -4137, 10, -4 }, { 10674, 10, -4 }, { 10894, 10, -4 }, { -2821, 10, -4 }, { -7518, 10, -4 }, { 36899, 10, -4 }, { 33381, 10, -4 }, { 36044, 10, -4 }, { -23526, 10, -4 }, { 35046, 10, -4 }, { 30697, 10, -4 }, { 52808, 10, -4 }, { 33045, 10, -4 }, { 29072, 10, -4 }, { 5166, 10, -3 }, { 2163, 10, -3 }, { 10392, 10, -4 }, { 5515, 10, -3 }, { 48833, 10, -4 }, { -43823, 10, -4 }, { -43901, 10, -4 }, { 1845, 10, -4 }, { -67325, 10, -4 }, { -67249, 10, -4 }, { -79081, 10, -4 } }, y { { 1481, 10, -3 }, { 23512, 10, -4 }, { 782, 10, -3 }, { 44277, 10, -4 }, { -2103, 10, -4 }, { -7005, 10, -4 }, { -1303, 10, -4 }, { -29022, 10, -4 }, { -2215, 10, -3 }, { -31965, 10, -4 }, { -29503, 10, -4 }, { 11631, 10, -4 }, { 17323, 10, -4 }, { 2514, 10, -3 }, { 24056, 10, -4 }, { 25695, 10, -4 }, { 33108, 10, -4 }, { 12191, 10, -4 }, { 37062, 10, -4 }, { -1068, 10, -4 }, { 26456, 10, -4 }, { 342, 10, -4 }, { -9147, 10, -4 }, { -13182, 10, -4 }, { -18615, 10, -4 }, { -14537, 10, -4 }, { -25098, 10, -4 }, { -13073, 10, -4 }, { -20874, 10, -4 }, { -25103, 10, -4 }, { -946, 10, -4 }, { -25003, 10, -4 }, { -847, 10, -4 }, { -12876, 10, -4 }, { 24609, 10, -4 }, { 35639, 10, -4 }, { 20542, 10, -4 }, { 3267, 10, -4 }, { 40979, 10, -4 }, { 44927, 10, -4 }, { -9899, 10, -4 }, { -1115, 10, -4 }, { 21125, 10, -4 }, { 37003, 10, -4 }, { 25351, 10, -4 }, { 41828, 10, -4 }, { 5963, 10, -4 }, { -14858, 10, -4 }, { -13312, 10, -4 }, { -7738, 10, -4 }, { -32582, 10, -4 }, { -7464, 10, -4 }, { -26624, 10, -4 }, { -13203, 10, -4 }, { -34916, 10, -4 }, { -2542, 10, -3 }, { -34607, 10, -4 }, { 855, 10, -3 }, { -33333, 10, -4 }, { -34367, 10, -4 }, { 8594, 10, -4 }, { -12798, 10, -4 } }, z { { -14566, 10, -4 }, { -163, 10, -2 }, { 14428, 10, -4 }, { -6373, 10, -4 }, { 4739, 10, -4 }, { -3581, 10, -4 }, { 20884, 10, -4 }, { 11951, 10, -4 }, { 15911, 10, -4 }, { -15892, 10, -4 }, { -15347, 10, -4 }, { 2894, 10, -4 }, { 8572, 10, -4 }, { 7062, 10, -4 }, { -4087, 10, -4 }, { 18224, 10, -4 }, { -5858, 10, -4 }, { -12221, 10, -4 }, { -6693, 10, -4 }, { 8494, 10, -4 }, { -3786, 10, -4 }, { 5222, 10, -4 }, { 13282, 10, -4 }, { 9137, 10, -4 }, { 4133, 10, -4 }, { -13242, 10, -4 }, { -6215, 10, -4 }, { 4554, 10, -4 }, { -22774, 10, -4 }, { 2297, 10, -4 }, { 2703, 10, -4 }, { -2005, 10, -4 }, { -1598, 10, -4 }, { -3951, 10, -4 }, { 10499, 10, -4 }, { 20874, 10, -4 }, { 27501, 10, -4 }, { -17653, 10, -4 }, { -1671, 10, -3 }, { 554, 10, -4 }, { 4822, 10, -4 }, { 19443, 10, -4 }, { -11647, 10, -4 }, { -6214, 10, -4 }, { 6085, 10, -4 }, { -2309, 10, -4 }, { -488, 10, -4 }, { 20437, 10, -4 }, { -709, 10, -4 }, { -19135, 10, -4 }, { -1188, 10, -4 }, { 25765, 10, -4 }, { -3065, 10, -3 }, { -27405, 10, -4 }, { 5847, 10, -4 }, { -20373, 10, -4 }, { 3745, 10, -4 }, { 4591, 10, -4 }, { -21582, 10, -4 }, { -3845, 10, -4 }, { -3086, 10, -4 }, { -7295, 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 "0006C0A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1288307, 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 { 9151, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11828532 37 17895477051027832595", "12293681 25 17983286037067808271", "12422481 6 17917986149137607047", "12788726 201 18116447963227095085", "13631057 29 18264774264560180650", "14068700 675 18187362078579777634", "1454969 45 18340210778072835596", "14725015 67 18337663110072350794", "15324884 4 17841692047151865444", "15420108 30 17622146285133522472", "17492 54 18047783613108665484", "1813 80 18409172099368016531", "1979834 28 17989489632069954430", "21223535 225 18266723699145590381", "21285901 2 18412264999981330487", "23559900 14 18264204880750485619", "24893992 56 18114465575351642993", "3103668 31 17970055648876363549", "3380486 77 18113902658407754002", "338550 245 18057882648869365079", "4066623 53 18114452406259370533", "427121 178 10735880568720007408", "460360 51 18116170998736237521", "463206 1 17916302917559140527", "50009960 94 17753867692026172123", "513532 50 17773890859481384982", "563151 248 12462998858907941038", "57527293 21 18120667833958843914", "613672 6 18336275577843032170", "6443956 14 18342181080976206715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63514, 10, -2 }, { 1165, 10, -2 }, { 493, 10, -2 }, { 168, 10, -2 }, { 1935, 10, -2 }, { 234, 10, -2 }, { 9, 10, -2 }, { -1251, 10, -2 }, { -129, 10, -2 }, { -285, 10, -2 }, { 144, 10, -2 }, { -154, 10, -2 }, { -39, 10, -2 }, { 62, 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 { 1418307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3375, 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, 6, 2, 4, 12, 17, 10, 9, 16, 5, 15, 13, 7, 3, 8, 14, 18, 11 } } } } }, 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 -0.56", "10 -0.68", "11 -0.68", "13 0.26", "15 0.28", "17 0.56", "18 0.56", "2 -0.56", "20 0.28", "22 0.56", "23 0.28", "24 0.63", "25 0.28", "26 0.28", "27 0.28", "28 0.09", "29 0.28", "3 -0.54", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.68", "46 0.4", "5 -0.43", "52 0.4", "55 0.4", "56 0.4", "57 0.15", "58 0.15", "59 0.4", "6 -0.56", "60 0.15", "61 0.15", "62 0.15", "7 -0.68", "8 -0.68", "9 -0.57" } }, { 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 { "18", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "10 1 2 12 13 14 15 16 17 18 19 rings", "6 28 30 31 32 33 34 rings", "6 6 22 23 25 26 27 rings" } } }, count { heavy-atom 34, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }