PC-Compounds ::= { { id { id cid 60074547 }, 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 }, element { s, 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, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 19, 13, 14, 11, 37, 12, 38, 14, 16, 17, 17, 18, 16, 26, 24, 25, 46, 22, 26, 22, 49, 50, 12, 13, 31, 14, 32, 15, 33, 34, 35, 36, 18, 39, 22, 20, 40, 41, 21, 42, 43, 23, 25, 24, 27, 28, 44, 45, 29, 47, 30, 48, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 14, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 5, bottom 12, below 34, 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 }, conformers { { x { { 4204, 10, -4 }, { 24468, 10, -4 }, { 50756, 10, -4 }, { 43166, 10, -4 }, { 19582, 10, -4 }, { 10938, 10, -4 }, { 974, 10, -4 }, { -39494, 10, -4 }, { -178, 10, -2 }, { -17133, 10, -4 }, { 37562, 10, -4 }, { 3315, 10, -3 }, { 27912, 10, -4 }, { 29588, 10, -4 }, { 1507, 10, -3 }, { 7025, 10, -4 }, { 21469, 10, -4 }, { 1835, 10, -4 }, { -6157, 10, -4 }, { -13597, 10, -4 }, { -23057, 10, -4 }, { -11083, 10, -4 }, { -23068, 10, -4 }, { -33475, 10, -4 }, { -33268, 10, -4 }, { -11448, 10, -4 }, { -15199, 10, -4 }, { -36418, 10, -4 }, { -18026, 10, -4 }, { -28477, 10, -4 }, { 37516, 10, -4 }, { 24261, 10, -4 }, { 32761, 10, -4 }, { 38219, 10, -4 }, { 9693, 10, -4 }, { 17519, 10, -4 }, { 53033, 10, -4 }, { 45561, 10, -4 }, { 30675, 10, -4 }, { 101, 10, -4 }, { -13264, 10, -4 }, { -19595, 10, -4 }, { -6593, 10, -4 }, { -3669, 10, -3 }, { -171, 10, -2 }, { -47367, 10, -4 }, { -7019, 10, -4 }, { -44546, 10, -4 }, { -12153, 10, -4 }, { -26543, 10, -4 }, { -11978, 10, -4 }, { -30493, 10, -4 } }, y { { 29055, 10, -4 }, { 621, 10, -3 }, { 15303, 10, -4 }, { -5338, 10, -4 }, { -15777, 10, -4 }, { -35401, 10, -4 }, { -6813, 10, -4 }, { 12951, 10, -4 }, { -22402, 10, -4 }, { -43631, 10, -4 }, { 15685, 10, -4 }, { 1789, 10, -4 }, { 18864, 10, -4 }, { -4533, 10, -4 }, { 25513, 10, -4 }, { -16201, 10, -4 }, { -27527, 10, -4 }, { -28447, 10, -4 }, { 41679, 10, -4 }, { 36463, 10, -4 }, { 2504, 10, -3 }, { -3143, 10, -3 }, { 12301, 10, -4 }, { 4911, 10, -4 }, { 25134, 10, -4 }, { -10825, 10, -4 }, { 6331, 10, -4 }, { -8204, 10, -4 }, { -678, 10, -3 }, { -13917, 10, -4 }, { 22888, 10, -4 }, { 241, 10, -3 }, { 25003, 10, -4 }, { -9045, 10, -4 }, { 18888, 10, -4 }, { 34821, 10, -4 }, { 24347, 10, -4 }, { -86, 10, -4 }, { -29813, 10, -4 }, { 50237, 10, -4 }, { 45247, 10, -4 }, { 44726, 10, -4 }, { 33839, 10, -4 }, { 32757, 10, -4 }, { -3845, 10, -4 }, { 1024, 10, -3 }, { 11723, 10, -4 }, { -13772, 10, -4 }, { -50376, 10, -4 }, { -45547, 10, -4 }, { -11443, 10, -4 }, { -24091, 10, -4 } }, z { { 14688, 10, -4 }, { 11476, 10, -4 }, { -53, 10, -3 }, { -17071, 10, -4 }, { 2073, 10, -4 }, { -402, 10, -3 }, { 14856, 10, -4 }, { 6153, 10, -4 }, { 15296, 10, -4 }, { 4274, 10, -4 }, { -5947, 10, -4 }, { -10092, 10, -4 }, { 5402, 10, -4 }, { 3323, 10, -4 }, { 635, 10, -4 }, { 7426, 10, -4 }, { -4709, 10, -4 }, { 3534, 10, -4 }, { 6931, 10, -4 }, { -5383, 10, -4 }, { -2587, 10, -4 }, { 7752, 10, -4 }, { -8929, 10, -4 }, { -3263, 10, -4 }, { 6634, 10, -4 }, { 18334, 10, -4 }, { -18977, 10, -4 }, { -716, 10, -3 }, { -22975, 10, -4 }, { -17143, 10, -4 }, { -14178, 10, -4 }, { -16494, 10, -4 }, { 13091, 10, -4 }, { 8368, 10, -4 }, { -6191, 10, -4 }, { -458, 10, -3 }, { 2225, 10, -4 }, { -24896, 10, -4 }, { -9897, 10, -4 }, { 4182, 10, -4 }, { 14463, 10, -4 }, { -9439, 10, -4 }, { -13381, 10, -4 }, { 13494, 10, -4 }, { 24416, 10, -4 }, { 11881, 10, -4 }, { -23661, 10, -4 }, { -2621, 10, -4 }, { -1375, 10, -4 }, { 7431, 10, -4 }, { -30707, 10, -4 }, { -20398, 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 "0394AA3300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 646882, 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 { 92056, 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 { "10119406 146 18335983066071079242", "10675989 125 18048853244217453077", "12156800 1 16894908167135273969", "12293681 4 18340484577579316228", "12422481 6 13220707106744068467", "12539773 59 17703514384710942345", "128993 33 18119518843648493165", "13122387 1 18411410709279412293", "13402501 40 18121211245209496205", "14117953 113 16539606851460253564", "14279260 333 17979925908992970678", "14713325 29 18262523731271088082", "15664445 248 16693803260536869477", "17492 54 18042668667482810901", "19319366 153 18266458702829180857", "19930381 70 17619061081122662515", "20764821 26 17689147237758528164", "20775438 99 16833433647340142670", "22907989 373 18045510960711676124", "238 59 18266722735769479711", "25265897 201 15603201164063537750", "35225 105 18046096888787863717", "437795 51 18118387666092559703", "6287921 2 18117850905963219439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57374, 10, -2 }, { 669, 10, -2 }, { 539, 10, -2 }, { 169, 10, -2 }, { 386, 10, -2 }, { 58, 10, -2 }, { 34, 10, -2 }, { -241, 10, -2 }, { 202, 10, -2 }, { -116, 10, -2 }, { -142, 10, -2 }, { -55, 10, -2 }, { 34, 10, -2 }, { 6, 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 { 1251848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 107, 90, 82, 33, 92, 19, 113, 67, 64, 97, 98, 58, 93, 105, 104, 116, 54, 37, 29, 99, 61, 45, 74, 96, 76, 95, 5, 87, 32, 80, 25, 38, 68, 103, 8, 59, 35, 43, 108, 44, 56, 77, 23, 12, 4, 26, 55, 91, 28, 111, 42, 11, 14, 115, 13, 109, 50, 34, 20, 3, 106, 22, 62, 57, 48, 89, 51, 73, 49, 102, 31, 88, 36, 52, 81, 18, 30, 24, 46, 69, 9, 41, 79, 10, 70, 85, 78, 100, 75, 66, 60, 27, 94, 71, 47, 39, 83, 6, 21, 40, 65, 63, 101, 114, 72, 110, 84, 86, 53, 112, 15, 17, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.46", "10 -0.9", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 0.23", "16 0.11", "17 0.04", "18 0.23", "19 0.23", "2 -0.56", "20 0.18", "21 -0.18", "22 0.41", "24 -0.15", "25 -0.3", "26 0.47", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "44 0.15", "45 0.15", "46 0.27", "47 0.15", "48 0.15", "49 0.4", "5 0.05", "50 0.4", "51 0.15", "52 0.15", "6 -0.57", "7 -0.57", "8 0.03", "9 -0.62" } }, { 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 { 7, 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 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 9 26 cation", "4 1 15 19 20 hydrophobe", "5 2 11 12 13 14 rings", "5 5 6 16 17 18 rings", "5 8 21 23 24 25 rings", "6 23 24 27 28 29 30 rings", "6 7 9 16 18 22 26 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }