PC-Compounds ::= { { id { id cid 666093 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24 }, aid2 { 23, 16, 20, 24, 43, 7, 8, 9, 9, 11, 25, 8, 13, 15, 10, 12, 14, 15, 16, 26, 27, 13, 28, 17, 18, 19, 29, 30, 31, 32, 33, 34, 21, 35, 22, 36, 24, 37, 38, 23, 39, 23, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 75987, 10, -4 }, { -5291, 10, -3 }, { -67716, 10, -4 }, { -3857, 10, -4 }, { -26997, 10, -4 }, { 12525, 10, -4 }, { -4545, 10, -4 }, { 9308, 10, -4 }, { -14429, 10, -4 }, { 17046, 10, -4 }, { -38523, 10, -4 }, { -11629, 10, -4 }, { 2711, 10, -4 }, { 31238, 10, -4 }, { 8034, 10, -4 }, { -51017, 10, -4 }, { 5993, 10, -4 }, { 36589, 10, -4 }, { 39796, 10, -4 }, { -6448, 10, -3 }, { 50416, 10, -4 }, { 53621, 10, -4 }, { 58932, 10, -4 }, { -66091, 10, -4 }, { -28048, 10, -4 }, { -39879, 10, -4 }, { -3736, 10, -3 }, { -18958, 10, -4 }, { 10051, 10, -4 }, { -59697, 10, -4 }, { -49937, 10, -4 }, { -2934, 10, -4 }, { 106, 10, -2 }, { 13067, 10, -4 }, { 30098, 10, -4 }, { 35827, 10, -4 }, { -63463, 10, -4 }, { -73248, 10, -4 }, { 54412, 10, -4 }, { 60136, 10, -4 }, { -74883, 10, -4 }, { -57243, 10, -4 }, { -5989, 10, -3 } }, y { { -8797, 10, -4 }, { -4437, 10, -4 }, { -18611, 10, -4 }, { 1017, 10, -4 }, { 5805, 10, -4 }, { 17135, 10, -4 }, { -11975, 10, -4 }, { 4627, 10, -4 }, { 10168, 10, -4 }, { -6512, 10, -4 }, { 14255, 10, -4 }, { 22611, 10, -4 }, { 25578, 10, -4 }, { -7049, 10, -4 }, { -16324, 10, -4 }, { 684, 10, -3 }, { 39515, 10, -4 }, { -10832, 10, -4 }, { -3805, 10, -4 }, { -11824, 10, -4 }, { -11371, 10, -4 }, { -4343, 10, -4 }, { -8126, 10, -4 }, { -23546, 10, -4 }, { -3837, 10, -4 }, { 17433, 10, -4 }, { 23182, 10, -4 }, { 30444, 10, -4 }, { -26552, 10, -4 }, { 13493, 10, -4 }, { 3508, 10, -4 }, { 45791, 10, -4 }, { 38954, 10, -4 }, { 44115, 10, -4 }, { -13397, 10, -4 }, { -838, 10, -4 }, { -15464, 10, -4 }, { -5281, 10, -4 }, { -14336, 10, -4 }, { -1788, 10, -4 }, { -29509, 10, -4 }, { -29986, 10, -4 }, { -1323, 10, -3 } }, z { { -4365, 10, -4 }, { 599, 10, -4 }, { -18448, 10, -4 }, { 3804, 10, -4 }, { 5557, 10, -4 }, { -3436, 10, -4 }, { 7883, 10, -4 }, { 856, 10, -4 }, { 2468, 10, -4 }, { 3187, 10, -4 }, { 4564, 10, -4 }, { -1744, 10, -4 }, { -4652, 10, -4 }, { 1364, 10, -4 }, { 7468, 10, -4 }, { 9044, 10, -4 }, { -9395, 10, -4 }, { -10972, 10, -4 }, { 1192, 10, -3 }, { 428, 10, -3 }, { -12742, 10, -4 }, { 10149, 10, -4 }, { -2182, 10, -4 }, { -5206, 10, -4 }, { 8547, 10, -4 }, { -5848, 10, -4 }, { 10822, 10, -4 }, { -3142, 10, -4 }, { 10327, 10, -4 }, { 8329, 10, -4 }, { 19436, 10, -4 }, { -10008, 10, -4 }, { -19301, 10, -4 }, { -2432, 10, -4 }, { -19314, 10, -4 }, { 21602, 10, -4 }, { 14561, 10, -4 }, { 3588, 10, -4 }, { -22406, 10, -4 }, { 18466, 10, -4 }, { -2619, 10, -4 }, { -5093, 10, -4 }, { -20538, 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 "000A29ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 582149, 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 { 50878, 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 { "11089746 13 11746939815131998259", "11315621 136 18265051517583974359", "12166972 35 18343023328358206097", "12623949 98 17632027342518389254", "12730499 353 17561081376822791110", "13540713 4 17461453704595450257", "13782708 43 17987239928711941390", "13862211 1 18333732398894091450", "14767858 380 18040442087538019006", "14787075 74 17895200969506224448", "18222031 100 18408041805746722457", "18681886 176 18412258467557652163", "20028762 73 18343302587047713823", "21054139 6 18335139782579062939", "21267235 1 18409736175225465747", "21709351 56 18335136497630292261", "21774942 28 13118267162212461846", "23402539 116 18336828593578366500", "23559900 14 18188772898317006121", "23622692 118 18413106187176306941", "24771293 8 18411419531548907632", "249057 3 18409448065031048501", "283562 15 18189622627109976296", "3633792 109 16009023931091395826", "397830 11 17274808199217417115", "4340502 62 16128658535560799278", "445580 167 18409169948053709676", "469060 322 18191319177989371392", "484989 97 17750812127932437523", "54039377 194 18340491170919046767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46412, 10, -2 }, { 1763, 10, -2 }, { 29, 10, -1 }, { 114, 10, -2 }, { 867, 10, -2 }, { 29, 10, -1 }, { 22, 10, -2 }, { -1457, 10, -2 }, { 312, 10, -2 }, { 266, 10, -2 }, { 109, 10, -2 }, { 5, 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 { 980468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2611, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 45, 47, 38, 9, 48, 41, 40, 7, 4, 28, 18, 49, 3, 22, 15, 42, 36, 50, 52, 29, 24, 8, 10, 46, 35, 23, 44, 33, 12, 14, 17, 32, 31, 43, 13, 6, 20, 2, 51, 27, 19, 25, 39, 5, 34, 21, 37, 26, 16, 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 { "32", "1 -0.18", "10 -0.05", "11 0.37", "12 -0.14", "13 0.37", "14 0.05", "15 0.14", "16 0.28", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.56", "20 0.28", "21 -0.15", "22 -0.15", "23 0.18", "24 0.28", "25 0.4", "28 0.15", "29 0.15", "3 -0.68", "35 0.15", "36 0.15", "39 0.15", "4 0.6", "40 0.15", "43 0.4", "5 -0.87", "6 -0.58", "7 -0.71", "8 -0.03", "9 0.07" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 4 7 8 10 15 rings", "6 14 18 19 21 22 23 rings", "6 4 6 8 9 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }