PC-Compounds ::= { { id { id cid 1802513 }, 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 }, element { o, o, o, n, n, c, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 25, 29, 20, 13, 14, 43, 15, 20, 44, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 12, 11, 36, 37, 38, 13, 39, 40, 41, 42, 15, 19, 20, 21, 22, 18, 21, 24, 23, 26, 25, 45, 46, 23, 47, 48, 49, 50, 51, 27, 52, 53, 54, 28, 55, 29, 56, 57 }, order { double, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 5, lbottom 14, right 19, rtop 45, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { 21109, 10, -4 }, { 44003, 10, -4 }, { -596, 10, -3 }, { 21218, 10, -4 }, { 204, 10, -3 }, { -17146, 10, -4 }, { -2293, 10, -4 }, { -24084, 10, -4 }, { 448, 10, -3 }, { -17516, 10, -4 }, { -2523, 10, -4 }, { 19476, 10, -4 }, { 25018, 10, -4 }, { 19548, 10, -4 }, { 15404, 10, -4 }, { -21822, 10, -4 }, { -45132, 10, -4 }, { -48029, 10, -4 }, { 25229, 10, -4 }, { -7862, 10, -4 }, { -32029, 10, -4 }, { -24718, 10, -4 }, { -37822, 10, -4 }, { -55896, 10, -4 }, { 39163, 10, -4 }, { -61981, 10, -4 }, { 49387, 10, -4 }, { 61273, 10, -4 }, { 57466, 10, -4 }, { -18207, 10, -4 }, { -21993, 10, -4 }, { 2699, 10, -4 }, { -1207, 10, -4 }, { -34696, 10, -4 }, { -23635, 10, -4 }, { -20852, 10, -4 }, { -20838, 10, -4 }, { 2699, 10, -4 }, { 23355, 10, -4 }, { 23298, 10, -4 }, { 35969, 10, -4 }, { 21832, 10, -4 }, { 20401, 10, -4 }, { -362, 10, -4 }, { 22578, 10, -4 }, { -2979, 10, -3 }, { -17161, 10, -4 }, { -39923, 10, -4 }, { -51964, 10, -4 }, { -63485, 10, -4 }, { -60627, 10, -4 }, { -62527, 10, -4 }, { -65747, 10, -4 }, { -68615, 10, -4 }, { 48481, 10, -4 }, { 71353, 10, -4 }, { 62832, 10, -4 } }, y { { -1043, 10, -4 }, { -12555, 10, -4 }, { 2768, 10, -4 }, { 9725, 10, -4 }, { -16271, 10, -4 }, { 4462, 10, -3 }, { 41957, 10, -4 }, { 32248, 10, -4 }, { 34283, 10, -4 }, { 27669, 10, -4 }, { 27998, 10, -4 }, { 34054, 10, -4 }, { 22698, 10, -4 }, { -1258, 10, -4 }, { -13767, 10, -4 }, { -12316, 10, -4 }, { -12451, 10, -4 }, { -20777, 10, -4 }, { -218, 10, -2 }, { -78, 10, -2 }, { -8218, 10, -4 }, { -20643, 10, -4 }, { -24872, 10, -4 }, { -792, 10, -3 }, { -19103, 10, -4 }, { -25434, 10, -4 }, { -22444, 10, -4 }, { -17641, 10, -4 }, { -11705, 10, -4 }, { 52902, 10, -4 }, { 4779, 10, -3 }, { 51603, 10, -4 }, { 36276, 10, -4 }, { 34338, 10, -4 }, { 24183, 10, -4 }, { 1748, 10, -3 }, { 34053, 10, -4 }, { 22736, 10, -4 }, { 33088, 10, -4 }, { 43643, 10, -4 }, { 23034, 10, -4 }, { 23743, 10, -4 }, { 8447, 10, -4 }, { -25042, 10, -4 }, { -30728, 10, -4 }, { -1753, 10, -4 }, { -23789, 10, -4 }, { -31293, 10, -4 }, { -1453, 10, -4 }, { -2159, 10, -4 }, { -16497, 10, -4 }, { -31895, 10, -4 }, { -31242, 10, -4 }, { -16916, 10, -4 }, { -2768, 10, -3 }, { -18405, 10, -4 }, { -669, 10, -3 } }, z { { -19333, 10, -4 }, { -8057, 10, -4 }, { -9183, 10, -4 }, { 1177, 10, -4 }, { 151, 10, -3 }, { -3435, 10, -4 }, { -6016, 10, -4 }, { 2138, 10, -4 }, { 5068, 10, -4 }, { 15162, 10, -4 }, { 14669, 10, -4 }, { 4745, 10, -4 }, { -3744, 10, -4 }, { -7143, 10, -4 }, { 21, 10, -4 }, { -854, 10, -4 }, { -7205, 10, -4 }, { 3604, 10, -4 }, { 4495, 10, -4 }, { -3212, 10, -4 }, { -9432, 10, -4 }, { 9955, 10, -4 }, { 12185, 10, -4 }, { -16514, 10, -4 }, { 282, 10, -3 }, { 6197, 10, -4 }, { 11394, 10, -4 }, { 5399, 10, -4 }, { -641, 10, -3 }, { 3689, 10, -4 }, { -12739, 10, -4 }, { -7521, 10, -4 }, { -15339, 10, -4 }, { 3898, 10, -4 }, { -5281, 10, -4 }, { 17436, 10, -4 }, { 23435, 10, -4 }, { 22616, 10, -4 }, { 14976, 10, -4 }, { 1047, 10, -4 }, { -3647, 10, -4 }, { -14179, 10, -4 }, { 11226, 10, -4 }, { 6028, 10, -4 }, { 10116, 10, -4 }, { -17885, 10, -4 }, { 17089, 10, -4 }, { 20698, 10, -4 }, { -24436, 10, -4 }, { -11121, 10, -4 }, { -21406, 10, -4 }, { 15028, 10, -4 }, { -2285, 10, -4 }, { 8014, 10, -4 }, { 20811, 10, -4 }, { 921, 10, -3 }, { -1433, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001B811100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580605, 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 { 40602, 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 18410576197160218698", "1100329 8 18339362934011782129", "12156800 1 17905008536048600433", "12166972 35 18113622321692172487", "12516196 113 18410290328522057266", "12788726 201 18263352603913755291", "13052359 8 18049441444256356316", "13140716 1 18341899554117419576", "14866123 147 17615963314322673274", "151778 21 17327462935663619893", "1813 80 18060150841876691863", "21041028 32 18411979165681275734", "21049683 271 18189623906714305262", "2132832 1 18333737901132378132", "21344244 78 18272080651679194898", "21641784 216 18336283266445688044", "23559900 14 17894906386527021615", "4015057 19 18193265511418487687", "463206 1 18339643313413480337", "469060 322 18268727042319311099", "513202 73 17986960639810573742", "7471813 234 18271516572122636702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 1198, 10, -2 }, { 573, 10, -2 }, { 13, 10, -1 }, { 135, 10, -2 }, { 823, 10, -2 }, { -7, 10, -2 }, { -1508, 10, -2 }, { -51, 10, -2 }, { -152, 10, -2 }, { 134, 10, -2 }, { -55, 10, -2 }, { 3, 10, -2 }, { -4, 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 { 121032, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3155, 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, 114, 84, 94, 59, 82, 27, 120, 78, 64, 73, 95, 9, 91, 18, 40, 23, 58, 111, 20, 32, 105, 89, 21, 61, 115, 56, 119, 98, 92, 37, 106, 96, 26, 86, 124, 31, 103, 104, 54, 60, 118, 35, 43, 14, 47, 34, 116, 113, 53, 70, 15, 39, 122, 110, 123, 65, 85, 50, 77, 38, 74, 52, 57, 117, 19, 36, 112, 93, 44, 33, 22, 62, 51, 45, 71, 126, 2, 99, 3, 67, 72, 5, 107, 102, 109, 100, 42, 97, 24, 29, 63, 6, 13, 4, 12, 88, 79, 55, 108, 125, 101, 30, 66, 76, 17, 10, 87, 121, 7, 75, 49, 83, 48, 68, 25, 16, 28, 41, 69, 8, 46, 90, 80, 11, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.14", "11 -0.29", "12 0.14", "13 0.3", "14 0.62", "15 0.12", "16 0.09", "17 -0.14", "18 -0.14", "19 -0.11", "2 -0.28", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.09", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "38 0.15", "4 -0.73", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.54", "55 0.15", "56 0.15", "57 0.15", "7 0.14", "9 -0.28" } }, { 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 { 98, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 25 27 28 29 rings", "6 16 17 18 21 22 23 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }