PC-Compounds ::= { { id { id cid 67554612 }, 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 }, element { cl, cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 23, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 20, 29, 18, 21, 22, 13, 15, 18, 16, 22, 42, 21, 23, 43, 24, 25, 46, 24, 26, 12, 19, 21, 31, 17, 32, 33, 16, 34, 35, 17, 18, 20, 22, 36, 37, 38, 39, 40, 20, 41, 24, 44, 45, 26, 27, 28, 29, 47, 30, 48, 30, 49 }, order { single, single, double, double, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 19, bottom 21, below 31, parity any, 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 }, conformers { { x { { 18247, 10, -4 }, { -45402, 10, -4 }, { 49968, 10, -4 }, { -191, 10, -4 }, { 50728, 10, -4 }, { 38275, 10, -4 }, { 29682, 10, -4 }, { -16092, 10, -4 }, { -28579, 10, -4 }, { -45147, 10, -4 }, { 703, 10, -3 }, { 20288, 10, -4 }, { 26754, 10, -4 }, { 29287, 10, -4 }, { 48621, 10, -4 }, { 20099, 10, -4 }, { 30361, 10, -4 }, { 40064, 10, -4 }, { 7888, 10, -4 }, { 1826, 10, -3 }, { -327, 10, -3 }, { 43122, 10, -4 }, { -27782, 10, -4 }, { -34123, 10, -4 }, { -36555, 10, -4 }, { -46826, 10, -4 }, { -35693, 10, -4 }, { -56923, 10, -4 }, { -45827, 10, -4 }, { -56263, 10, -4 }, { 3573, 10, -4 }, { 24952, 10, -4 }, { 18574, 10, -4 }, { 19594, 10, -4 }, { 3047, 10, -3 }, { 55931, 10, -4 }, { 53763, 10, -4 }, { 15657, 10, -4 }, { 12221, 10, -4 }, { 38777, 10, -4 }, { -356, 10, -4 }, { 26043, 10, -4 }, { -17551, 10, -4 }, { -25041, 10, -4 }, { -34898, 10, -4 }, { -20104, 10, -4 }, { -27524, 10, -4 }, { -65072, 10, -4 }, { -64074, 10, -4 } }, y { { -1541, 10, -4 }, { 44942, 10, -4 }, { -5569, 10, -4 }, { -20759, 10, -4 }, { 41031, 10, -4 }, { 7061, 10, -4 }, { 33134, 10, -4 }, { -31137, 10, -4 }, { -2858, 10, -4 }, { -13733, 10, -4 }, { -32273, 10, -4 }, { -35156, 10, -4 }, { 9525, 10, -4 }, { -13873, 10, -4 }, { 17284, 10, -4 }, { 22286, 10, -4 }, { -23997, 10, -4 }, { -3798, 10, -4 }, { -21748, 10, -4 }, { -13261, 10, -4 }, { -27298, 10, -4 }, { 31468, 10, -4 }, { -27808, 10, -4 }, { -14985, 10, -4 }, { 6867, 10, -4 }, { -174, 10, -4 }, { 20793, 10, -4 }, { 6939, 10, -4 }, { 27711, 10, -4 }, { 20927, 10, -4 }, { -4168, 10, -3 }, { -44005, 10, -4 }, { -37712, 10, -4 }, { 1289, 10, -4 }, { 10514, 10, -4 }, { 16109, 10, -4 }, { 15985, 10, -4 }, { 20992, 10, -4 }, { 25404, 10, -4 }, { -24538, 10, -4 }, { -21192, 10, -4 }, { 42613, 10, -4 }, { -36364, 10, -4 }, { -271, 10, -2 }, { -36052, 10, -4 }, { -1309, 10, -4 }, { 25922, 10, -4 }, { 1759, 10, -4 }, { 26447, 10, -4 } }, z { { -27545, 10, -4 }, { -334, 10, -3 }, { -11926, 10, -4 }, { 16518, 10, -4 }, { 2369, 10, -4 }, { 3698, 10, -4 }, { 6611, 10, -4 }, { 3047, 10, -4 }, { 932, 10, -3 }, { -74, 10, -3 }, { -3118, 10, -4 }, { 4132, 10, -4 }, { 12366, 10, -4 }, { -5423, 10, -4 }, { 4549, 10, -4 }, { 7692, 10, -4 }, { 3349, 10, -4 }, { -4814, 10, -4 }, { -1381, 10, -3 }, { -1482, 10, -3 }, { 6586, 10, -4 }, { 4001, 10, -4 }, { 10863, 10, -4 }, { 6304, 10, -4 }, { 3856, 10, -4 }, { -2367, 10, -4 }, { 3825, 10, -4 }, { -9066, 10, -4 }, { -289, 10, -3 }, { -9227, 10, -4 }, { -7591, 10, -4 }, { -398, 10, -4 }, { 1466, 10, -3 }, { 12206, 10, -4 }, { 22634, 10, -4 }, { -3508, 10, -4 }, { 14137, 10, -4 }, { -2237, 10, -4 }, { 14613, 10, -4 }, { 10213, 10, -4 }, { -20888, 10, -4 }, { 6586, 10, -4 }, { -5541, 10, -4 }, { 21446, 10, -4 }, { 9739, 10, -4 }, { 14619, 10, -4 }, { 8789, 10, -4 }, { -14021, 10, -4 }, { -14411, 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 "0406CD3400000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585746, 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 { 55929, 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 { "10439779 11 18192707852057082203", "11331351 85 17039779574672951203", "13402501 40 18411982463973767113", "13617811 41 18187088343783215157", "13965767 371 17822281362705616046", "14251764 38 18411980247960494561", "14705955 166 17388828762183277818", "14739800 52 18260820501580878995", "15320467 1 18194400224044483329", "15961568 22 17835806674197610351", "20398071 114 18410011018398092401", "20764821 26 18339366240772460457", "21033648 144 18198635512579721962", "21388113 180 18411136965296724793", "21475661 188 18411980295316015006", "21859007 373 17983287420950078792", "21860390 5 18057323890270988926", "22393880 68 18342462517034779631", "23559900 14 18340765919084850267", "2838139 119 18411415128901227118", "325973 47 18339080501009736833", "3298306 158 18200867491192903753", "376196 1 18408604742863487595", "437795 96 18260821584171366781", "46194498 28 17988374740232876679", "508706 21 18409731789699774971", "5895379 119 17969238869969506166", "5951187 136 17912651198740135013", "6328613 192 17968396554333209438", "6608658 132 17118324841427796910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57861, 10, -2 }, { 1314, 10, -2 }, { 574, 10, -2 }, { 145, 10, -2 }, { 977, 10, -2 }, { 299, 10, -2 }, { 77, 10, -2 }, { 1213, 10, -2 }, { 155, 10, -2 }, { -152, 10, -2 }, { -123, 10, -2 }, { -72, 10, -2 }, { -38, 10, -2 }, { 221, 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 { 1236566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 87, 231, 209, 8, 200, 126, 83, 91, 122, 188, 134, 243, 127, 173, 115, 184, 217, 206, 145, 221, 253, 152, 161, 25, 23, 81, 165, 151, 129, 259, 33, 108, 45, 213, 192, 219, 131, 94, 241, 61, 244, 135, 197, 104, 138, 178, 48, 57, 65, 24, 211, 28, 227, 133, 31, 79, 40, 201, 157, 82, 34, 116, 27, 123, 112, 235, 154, 70, 60, 15, 167, 103, 212, 163, 250, 147, 18, 114, 230, 53, 260, 75, 43, 193, 6, 238, 51, 175, 95, 77, 198, 204, 52, 142, 140, 214, 110, 101, 119, 139, 158, 63, 256, 234, 113, 41, 226, 191, 69, 72, 32, 216, 170, 86, 225, 36, 181, 146, 90, 102, 252, 1, 166, 171, 179, 68, 99, 228, 177, 10, 251, 78, 169, 130, 71, 88, 155, 176, 106, 5, 92, 62, 232, 128, 30, 261, 224, 20, 215, 29, 46, 76, 14, 107, 73, 54, 159, 229, 111, 12, 172, 164, 239, 246, 233, 39, 190, 13, 203, 44, 202, 218, 153, 205, 148, 117, 21, 144, 121, 245, 84, 35, 124, 64, 3, 132, 11, 180, 220, 136, 97, 143, 237, 258, 4, 189, 249, 118, 236, 247, 208, 137, 125, 168, 255, 254, 58, 149, 89, 183, 207, 49, 196, 210, 74, 100, 187, 186, 66, 257, 109, 162, 2, 156, 242, 47, 93, 85, 223, 141, 38, 182, 56, 19, 50, 240, 67, 42, 96, 174, 194, 98, 26, 185, 150, 248, 22, 120, 160, 105, 199, 37, 16, 80, 9, 222, 17, 59, 55, 195 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.14", "10 -0.57", "11 0.2", "12 0.14", "13 0.3", "14 0.01", "15 0.36", "16 0.3", "17 -0.29", "18 0.62", "19 -0.29", "2 -0.18", "20 0.14", "21 0.57", "22 0.57", "23 0.48", "24 0.01", "25 -0.15", "26 0.23", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 -0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "46 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.66", "7 -0.73", "8 -0.73", "9 0.03" } }, { 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 { 74, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "3 9 10 24 cation", "5 9 10 24 25 26 rings", "6 11 12 14 17 19 20 rings", "6 25 26 27 28 29 30 rings", "6 6 7 13 15 16 22 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }