PC-Compounds ::= { { id { id cid 53299593 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 25, 25, 25 }, aid2 { 24, 12, 22, 25, 8, 12, 30, 14, 15, 15, 39, 40, 8, 9, 26, 27, 28, 29, 16, 17, 12, 13, 15, 13, 14, 18, 31, 21, 19, 32, 20, 33, 23, 34, 22, 35, 22, 36, 24, 37, 24, 38, 41, 42, 43 }, order { single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, 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 { { -65879, 10, -4 }, { -389, 10, -4 }, { 48743, 10, -4 }, { 9437, 10, -4 }, { -26501, 10, -4 }, { -8398, 10, -4 }, { 32627, 10, -4 }, { 21469, 10, -4 }, { 36924, 10, -4 }, { -12213, 10, -4 }, { -30722, 10, -4 }, { -832, 10, -4 }, { -19741, 10, -4 }, { -3379, 10, -3 }, { -15982, 10, -4 }, { 30665, 10, -4 }, { 47156, 10, -4 }, { -38546, 10, -4 }, { 34639, 10, -4 }, { 5113, 10, -3 }, { -447, 10, -2 }, { 44872, 10, -4 }, { -49402, 10, -4 }, { -52479, 10, -4 }, { 41912, 10, -4 }, { 29423, 10, -4 }, { 41278, 10, -4 }, { 24595, 10, -4 }, { 19094, 10, -4 }, { 8555, 10, -4 }, { -17151, 10, -4 }, { 22696, 10, -4 }, { 52092, 10, -4 }, { -36223, 10, -4 }, { 29357, 10, -4 }, { 59103, 10, -4 }, { -472, 10, -2 }, { -55339, 10, -4 }, { -11425, 10, -4 }, { 1478, 10, -4 }, { 46263, 10, -4 }, { 31277, 10, -4 }, { 43521, 10, -4 } }, y { { -26051, 10, -4 }, { 33891, 10, -4 }, { -31486, 10, -4 }, { 18139, 10, -4 }, { 109, 10, -3 }, { 13377, 10, -4 }, { 22767, 10, -4 }, { 25642, 10, -4 }, { 8302, 10, -4 }, { 13963, 10, -4 }, { 1374, 10, -4 }, { 22818, 10, -4 }, { 9894, 10, -4 }, { -2843, 10, -4 }, { 9315, 10, -4 }, { -819, 10, -4 }, { 4052, 10, -4 }, { -2928, 10, -4 }, { -14189, 10, -4 }, { -9317, 10, -4 }, { -11307, 10, -4 }, { -18438, 10, -4 }, { -11391, 10, -4 }, { -15585, 10, -4 }, { -40271, 10, -4 }, { 25595, 10, -4 }, { 29123, 10, -4 }, { 22991, 10, -4 }, { 36334, 10, -4 }, { 8923, 10, -4 }, { 13358, 10, -4 }, { 2369, 10, -4 }, { 1106, 10, -3 }, { 296, 10, -4 }, { -20734, 10, -4 }, { -12571, 10, -4 }, { -14654, 10, -4 }, { -14615, 10, -4 }, { 9838, 10, -4 }, { 15244, 10, -4 }, { -50233, 10, -4 }, { -41075, 10, -4 }, { -3743, 10, -3 } }, z { { -565, 10, -4 }, { 5393, 10, -4 }, { -1182, 10, -4 }, { -8499, 10, -4 }, { 16392, 10, -4 }, { 25502, 10, -4 }, { -128, 10, -3 }, { -11296, 10, -4 }, { -1248, 10, -4 }, { 1799, 10, -4 }, { -7331, 10, -4 }, { -233, 10, -4 }, { -9121, 10, -4 }, { 5776, 10, -4 }, { 14236, 10, -4 }, { 725, 10, -3 }, { -9722, 10, -4 }, { -18184, 10, -4 }, { 7274, 10, -4 }, { -9698, 10, -4 }, { 7548, 10, -4 }, { -12, 10, -2 }, { -16122, 10, -4 }, { -3239, 10, -4 }, { 7749, 10, -4 }, { 8833, 10, -4 }, { -3553, 10, -4 }, { -21456, 10, -4 }, { -11185, 10, -4 }, { -12687, 10, -4 }, { -19112, 10, -4 }, { 13917, 10, -4 }, { -16402, 10, -4 }, { -2831, 10, -3 }, { 14123, 10, -4 }, { -16326, 10, -4 }, { 1761, 10, -3 }, { -24633, 10, -4 }, { 34497, 10, -4 }, { 24279, 10, -4 }, { 644, 10, -3 }, { 5254, 10, -4 }, { 18204, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D498900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835738, 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 { 45703, 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 { "10074138 170 16772404911306717361", "10254770 206 16457120845153339394", "10319926 262 15122971520195362029", "10622 236 18340199687602802602", "10928967 22 18273211980641230694", "11069576 57 18334583451581058838", "11135609 201 8789440431948021326", "11409948 35 18409445921969526895", "11763715 3 18340226114985299372", "11991303 11 17899137114187696949", "12107183 9 18270695160361123657", "12596602 18 17704355459856584592", "12633257 1 15482662507168450068", "13533116 47 18271247252098799129", "1361 2 18336548334025114634", "13911987 19 17610926842556481652", "13955234 65 17911514617128749601", "14251757 17 17749100106374905569", "14251764 38 11893345324741681446", "14429115 67 18272933829731368572", "14429380 30 18191303785079802466", "14480069 147 18123465248948826311", "14508693 111 16269085011985164167", "14848178 5 18341603806953470802", "14848178 96 9006762177995813382", "15163728 17 13335016050054196577", "15475509 35 17914331531770084043", "15475509 8 17313377934213790797", "17134984 74 18193552500431391679", "17349148 13 18059863886690022999", "17492 89 18410290268587031398", "1813 80 18059582420393463085", "19315092 285 18131066031138990376", "20567600 247 18196929092630554039", "20645477 70 18114743853638724684", "20715895 44 9223242835801870598", "20775438 99 18048017855645037786", "20775530 9 18272922804787833038", "21285901 2 17458895045826018725", "21344244 181 17750234871733110203", "21585483 132 17842822589814056431", "21703447 108 18343011233767717264", "23366157 5 16769564065566824313", "23559900 14 17242173667777159821", "23569914 152 17905005255405834039", "314194 84 18341049734897780511", "33382 64 18338237193076108397", "345986 75 17846500339563367145", "3472631 163 10881396543421091835", "34797466 226 16660646314542494063", "351380 3 18130793390282272711", "3729539 64 18334292080942337827", "397830 11 10447654656115398813", "4017518 198 15304457674697932218", "44062 13 18263639559231636965", "46194498 28 17459469034072023181", "463206 1 18337954622350305619", "59682541 52 18263347227247132031", "6034566 193 9078530642908259898", "7970288 3 18411980252008094318", "960060 61 17894633660366817148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48968, 10, -2 }, { 1417, 10, -2 }, { 378, 10, -2 }, { 156, 10, -2 }, { 587, 10, -2 }, { 176, 10, -2 }, { 35, 10, -2 }, { 1409, 10, -2 }, { -336, 10, -2 }, { -441, 10, -2 }, { 41, 10, -2 }, { 111, 10, -2 }, { -33, 10, -2 }, { -111, 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 { 1053795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2717, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 14, 12, 17, 32, 20, 11, 29, 4, 19, 24, 7, 10, 22, 2, 16, 3, 15, 33, 23, 27, 25, 5, 6, 18, 9, 21, 13, 30, 31, 26, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.09", "12 0.54", "13 -0.15", "14 0.31", "15 0.41", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.18", "25 0.28", "3 -0.36", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.73", "40 0.4", "5 -0.62", "6 -0.9", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 11 14 18 21 23 24 rings", "6 5 10 11 13 14 15 rings", "6 9 16 17 19 20 22 rings" } } }, count { heavy-atom 25, 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 9 } } }