PC-Compounds ::= { { id { id cid 69272114 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 12, 8, 37, 10, 38, 11, 41, 15, 46, 18, 9, 18, 32, 9, 13, 10, 24, 11, 25, 12, 26, 15, 27, 14, 28, 29, 16, 30, 31, 33, 34, 17, 35, 36, 19, 39, 40, 21, 20, 42, 43, 22, 44, 45, 47, 48, 49, 23, 50, 51, 52, 53, 54 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 2, bottom 9, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 15, below 27, 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 }, conformers { { x { { 12437, 10, -4 }, { 11843, 10, -4 }, { 43741, 10, -4 }, { 29403, 10, -4 }, { 14, 10, -3 }, { 34989, 10, -4 }, { 27433, 10, -4 }, { 1315, 10, -3 }, { 26788, 10, -4 }, { 30037, 10, -4 }, { 28106, 10, -4 }, { 14408, 10, -4 }, { 1063, 10, -4 }, { -12366, 10, -4 }, { 12967, 10, -4 }, { -24407, 10, -4 }, { -37565, 10, -4 }, { 31495, 10, -4 }, { -49624, 10, -4 }, { -62778, 10, -4 }, { 31477, 10, -4 }, { -74821, 10, -4 }, { -87916, 10, -4 }, { 34601, 10, -4 }, { 2406, 10, -3 }, { 3609, 10, -3 }, { 6375, 10, -4 }, { 1732, 10, -4 }, { 938, 10, -4 }, { -12725, 10, -4 }, { -13319, 10, -4 }, { 243, 10, -2 }, { 20402, 10, -4 }, { 14005, 10, -4 }, { -2376, 10, -3 }, { -24177, 10, -4 }, { 20504, 10, -4 }, { 49265, 10, -4 }, { -37873, 10, -4 }, { -38085, 10, -4 }, { 22167, 10, -4 }, { -49205, 10, -4 }, { -49213, 10, -4 }, { -63279, 10, -4 }, { -6311, 10, -3 }, { -559, 10, -4 }, { 21677, 10, -4 }, { 33629, 10, -4 }, { 39135, 10, -4 }, { -74675, 10, -4 }, { -74274, 10, -4 }, { -88516, 10, -4 }, { -96391, 10, -4 }, { -88929, 10, -4 } }, y { { -11721, 10, -4 }, { 10397, 10, -4 }, { -4531, 10, -4 }, { -29047, 10, -4 }, { -35925, 10, -4 }, { 28708, 10, -4 }, { 1804, 10, -3 }, { 1857, 10, -4 }, { 4591, 10, -4 }, { -5796, 10, -4 }, { -20004, 10, -4 }, { -21648, 10, -4 }, { 5075, 10, -4 }, { 1602, 10, -4 }, { -35227, 10, -4 }, { 5077, 10, -4 }, { 1701, 10, -4 }, { 28934, 10, -4 }, { 5469, 10, -4 }, { 2405, 10, -4 }, { 41663, 10, -4 }, { 586, 10, -3 }, { 2519, 10, -4 }, { 3926, 10, -4 }, { -4175, 10, -4 }, { -22372, 10, -4 }, { -20918, 10, -4 }, { -153, 10, -4 }, { 1581, 10, -3 }, { -9107, 10, -4 }, { 6922, 10, -4 }, { 19535, 10, -4 }, { -36396, 10, -4 }, { -43437, 10, -4 }, { -426, 10, -4 }, { 15766, 10, -4 }, { 10963, 10, -4 }, { -5676, 10, -4 }, { -9022, 10, -4 }, { 7062, 10, -4 }, { -27257, 10, -4 }, { 16149, 10, -4 }, { -53, 10, -4 }, { 8088, 10, -4 }, { -8233, 10, -4 }, { -44612, 10, -4 }, { 43172, 10, -4 }, { 50159, 10, -4 }, { 41101, 10, -4 }, { 16536, 10, -4 }, { 324, 10, -4 }, { -8164, 10, -4 }, { 5082, 10, -4 }, { 8124, 10, -4 } }, z { { 11068, 10, -4 }, { 18029, 10, -4 }, { -14862, 10, -4 }, { -16581, 10, -4 }, { 13772, 10, -4 }, { 13762, 10, -4 }, { -5496, 10, -4 }, { 6562, 10, -4 }, { -166, 10, -4 }, { -10964, 10, -4 }, { -563, 10, -3 }, { 99, 10, -3 }, { -2319, 10, -4 }, { 4143, 10, -4 }, { 7827, 10, -4 }, { -4639, 10, -4 }, { 2412, 10, -4 }, { 1989, 10, -4 }, { -6211, 10, -4 }, { 969, 10, -4 }, { -6046, 10, -4 }, { -7786, 10, -4 }, { -824, 10, -4 }, { 7538, 10, -4 }, { -20007, 10, -4 }, { 1509, 10, -4 }, { -6437, 10, -4 }, { -11923, 10, -4 }, { -4613, 10, -4 }, { 6462, 10, -4 }, { 13687, 10, -4 }, { -15047, 10, -4 }, { 15782, 10, -4 }, { 668, 10, -4 }, { -14102, 10, -4 }, { -708, 10, -3 }, { 22396, 10, -4 }, { -6942, 10, -4 }, { 4698, 10, -4 }, { 11966, 10, -4 }, { -22826, 10, -4 }, { -8675, 10, -4 }, { -15679, 10, -4 }, { 10336, 10, -4 }, { 3622, 10, -4 }, { 18083, 10, -4 }, { -10662, 10, -4 }, { 492, 10, -4 }, { -13832, 10, -4 }, { -1027, 10, -3 }, { -17232, 10, -4 }, { 1489, 10, -4 }, { -7258, 10, -4 }, { 8524, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421023200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356141, 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 { 66038, 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 { "10411042 1 18049439241107399826", "12730499 353 18333455343982014795", "13533116 47 18273211989863699729", "13955234 65 18335133168455612251", "14170010 4 18272087202095112240", "14461889 52 18187926257341693451", "16114785 44 10984464162251076050", "17844677 252 18338518539568381829", "19427546 62 18263362654342604921", "20645477 70 18342455894590614191", "23081809 10 17632573852302137349", "23522609 53 17631475465856073513", "238 59 18412272726527483642", "239999 70 18341613694242720335", "2748010 2 17909573962310249710", "3004659 81 17917712370889606901", "3060560 45 18333734598276179398", "3472631 163 15141545609279377583", "34797466 226 18408885149236736741", "4073 2 18335422426704353747", "4340502 62 18411130368321455603", "46194498 28 18411702054296691653", "495365 180 18408317808855950753", "57527452 28 16199873848169065230", "6025842 7 18412825798177229021", "621550 34 18113889460405815237", "6327066 14 18048037668819986084", "70251023 43 18200318693298854947", "9999458 23 18408604764216141158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43313, 10, -2 }, { 1502, 10, -2 }, { 412, 10, -2 }, { 126, 10, -2 }, { 5162, 10, -2 }, { 3, 10, -2 }, { 7, 10, -2 }, { -568, 10, -2 }, { -377, 10, -2 }, { -823, 10, -2 }, { 55, 10, -2 }, { -117, 10, -2 }, { 32, 10, -2 }, { 109, 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 { 845358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2586, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 171, 181, 123, 8, 75, 84, 146, 151, 154, 46, 76, 23, 136, 68, 145, 70, 126, 26, 142, 72, 125, 40, 187, 48, 77, 66, 113, 159, 49, 135, 111, 74, 160, 155, 184, 67, 89, 98, 15, 73, 79, 164, 127, 61, 4, 162, 133, 182, 170, 106, 124, 116, 152, 141, 36, 86, 148, 101, 59, 185, 16, 157, 163, 83, 71, 183, 43, 174, 169, 30, 150, 14, 153, 13, 96, 50, 117, 109, 186, 158, 12, 110, 119, 143, 90, 95, 144, 94, 114, 175, 47, 64, 81, 107, 132, 37, 33, 10, 22, 52, 165, 102, 129, 177, 31, 9, 58, 147, 130, 138, 149, 131, 82, 108, 45, 27, 172, 53, 28, 161, 176, 137, 168, 112, 115, 128, 93, 38, 39, 17, 105, 88, 44, 139, 100, 99, 3, 120, 134, 103, 18, 118, 29, 140, 87, 65, 5, 57, 85, 166, 80, 104, 180, 25, 41, 92, 63, 54, 167, 60, 24, 55, 78, 178, 156, 121, 34, 69, 173, 51, 32, 11, 2, 19, 122, 35, 91, 62, 42, 20, 179, 6, 56, 97, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "15 0.28", "18 0.57", "2 -0.68", "21 0.06", "3 -0.68", "32 0.37", "37 0.4", "38 0.4", "4 -0.68", "41 0.4", "46 0.4", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.56", "9 0.3" } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }