PC-Compounds ::= { { id { id cid 41038339 }, 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, 58 }, element { o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32 }, aid2 { 12, 18, 7, 8, 12, 9, 13, 15, 18, 43, 29, 32, 11, 33, 34, 13, 17, 10, 12, 14, 35, 36, 16, 37, 38, 19, 18, 39, 40, 20, 23, 41, 24, 25, 21, 42, 22, 44, 26, 29, 22, 45, 46, 47, 48, 49, 27, 50, 28, 51, 31, 52, 30, 53, 30, 54, 55, 56, 32, 57, 58 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 23, bottom 20, below 41, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 233, 10, -4 }, { 48671, 10, -4 }, { -5, 10, -1 }, { 22738, 10, -4 }, { 26836, 10, -4 }, { -4275, 10, -4 }, { -19297, 10, -4 }, { 15, 10, -3 }, { 1808, 10, -3 }, { 27454, 10, -4 }, { -23749, 10, -4 }, { 3456, 10, -4 }, { 13939, 10, -4 }, { 30377, 10, -4 }, { 29924, 10, -4 }, { -38583, 10, -4 }, { -8058, 10, -4 }, { 36561, 10, -4 }, { 19299, 10, -4 }, { 18819, 10, -4 }, { -2604, 10, -4 }, { 11076, 10, -4 }, { 3285, 10, -3 }, { -43578, 10, -4 }, { -47299, 10, -4 }, { 2113, 10, -3 }, { -57291, 10, -4 }, { -6101, 10, -3 }, { 6055, 10, -4 }, { -66006, 10, -4 }, { 10753, 10, -4 }, { -165, 10, -3 }, { -24867, 10, -4 }, { -21729, 10, -4 }, { 23138, 10, -4 }, { 36761, 10, -4 }, { -21046, 10, -4 }, { -18317, 10, -4 }, { 21318, 10, -4 }, { 37437, 10, -4 }, { 39117, 10, -4 }, { -18814, 10, -4 }, { 17086, 10, -4 }, { 29992, 10, -4 }, { -9064, 10, -4 }, { 1534, 10, -3 }, { 24385, 10, -4 }, { 4146, 10, -3 }, { 35123, 10, -4 }, { -36888, 10, -4 }, { -43525, 10, -4 }, { 3095, 10, -3 }, { -61182, 10, -4 }, { -67798, 10, -4 }, { 3554, 10, -4 }, { -76683, 10, -4 }, { 12319, 10, -4 }, { -10079, 10, -4 } }, y { { 31499, 10, -4 }, { 14767, 10, -4 }, { 10329, 10, -4 }, { 8024, 10, -4 }, { 7634, 10, -4 }, { -22025, 10, -4 }, { 11521, 10, -4 }, { -1542, 10, -4 }, { 18805, 10, -4 }, { 30017, 10, -4 }, { 3403, 10, -4 }, { 20844, 10, -4 }, { -2365, 10, -4 }, { 29811, 10, -4 }, { -5572, 10, -4 }, { 4359, 10, -4 }, { -12374, 10, -4 }, { 16758, 10, -4 }, { -13938, 10, -4 }, { -15422, 10, -4 }, { -23844, 10, -4 }, { -24632, 10, -4 }, { -4792, 10, -4 }, { 14393, 10, -4 }, { -4794, 10, -4 }, { -26556, 10, -4 }, { 15275, 10, -4 }, { -3914, 10, -4 }, { -13624, 10, -4 }, { 612, 10, -3 }, { -35429, 10, -4 }, { -32737, 10, -4 }, { 8798, 10, -4 }, { 2208, 10, -3 }, { 39613, 10, -4 }, { 28702, 10, -4 }, { -7167, 10, -4 }, { 6895, 10, -4 }, { 31868, 10, -4 }, { 37843, 10, -4 }, { -8904, 10, -4 }, { -12252, 10, -4 }, { 10479, 10, -4 }, { -14664, 10, -4 }, { -32144, 10, -4 }, { -33545, 10, -4 }, { -696, 10, -4 }, { 1698, 10, -4 }, { -14704, 10, -4 }, { 21594, 10, -4 }, { -12645, 10, -4 }, { -28435, 10, -4 }, { 23091, 10, -4 }, { -11038, 10, -4 }, { -5127, 10, -4 }, { 6807, 10, -4 }, { -44167, 10, -4 }, { -39334, 10, -4 } }, z { { -4323, 10, -4 }, { 1113, 10, -3 }, { -128, 10, -2 }, { -17829, 10, -4 }, { 14596, 10, -4 }, { 19259, 10, -4 }, { -10211, 10, -4 }, { -18722, 10, -4 }, { -12447, 10, -4 }, { -8918, 10, -4 }, { 1928, 10, -4 }, { -9439, 10, -4 }, { -21083, 10, -4 }, { 5992, 10, -4 }, { 19586, 10, -4 }, { 4529, 10, -4 }, { -22257, 10, -4 }, { 10759, 10, -4 }, { -26911, 10, -4 }, { 16516, 10, -4 }, { -28054, 10, -4 }, { -30383, 10, -4 }, { 34588, 10, -4 }, { 1283, 10, -3 }, { -1371, 10, -4 }, { 8515, 10, -4 }, { 15234, 10, -4 }, { 1032, 10, -4 }, { 216, 10, -2 }, { 9334, 10, -4 }, { 5881, 10, -4 }, { 11439, 10, -4 }, { -1926, 10, -3 }, { -8467, 10, -4 }, { -11936, 10, -4 }, { -14568, 10, -4 }, { 1042, 10, -4 }, { 10816, 10, -4 }, { 11816, 10, -4 }, { 8424, 10, -4 }, { 14603, 10, -4 }, { -20843, 10, -4 }, { 14326, 10, -4 }, { -28764, 10, -4 }, { -30767, 10, -4 }, { -34883, 10, -4 }, { 40216, 10, -4 }, { 36547, 10, -4 }, { 38664, 10, -4 }, { 17467, 10, -4 }, { -7869, 10, -4 }, { 4264, 10, -4 }, { 21694, 10, -4 }, { -3565, 10, -4 }, { 27875, 10, -4 }, { 11203, 10, -4 }, { -339, 10, -4 }, { 9668, 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 "0272320300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792089, 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 { "10816530 23 17628921424022906200", "11112662 9 18341327889616864474", "11578080 2 16557910189583821631", "12156800 1 17535216606581784718", "13583140 156 17969479615782470229", "13965767 371 17917132919181516084", "14863182 85 17821736013348351746", "17492 54 14998572723469570558", "21421861 104 18043547035835395249", "23559900 14 17701273434348481509", "25222932 49 17898022467268404659", "27425 322 16700020933612988600", "35225 105 17755297117091460902", "392239 28 18042102354338154962", "469060 322 17253365450564945538", "513532 50 18340499880331488027", "563151 248 18129645496612733304", "6287921 2 18337946784161643499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62688, 10, -2 }, { 967, 10, -2 }, { 388, 10, -2 }, { 332, 10, -2 }, { 2039, 10, -2 }, { 72, 10, -2 }, { -2, 10, -1 }, { -566, 10, -2 }, { 589, 10, -2 }, { -326, 10, -2 }, { -45, 10, -2 }, { -301, 10, -2 }, { 204, 10, -2 }, { -71, 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 { 1351904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 133, 145, 27, 98, 275, 168, 15, 53, 298, 19, 232, 128, 123, 100, 200, 29, 50, 93, 167, 175, 292, 269, 246, 280, 116, 205, 264, 262, 127, 194, 150, 182, 33, 97, 48, 63, 106, 271, 2, 91, 253, 286, 79, 270, 7, 118, 179, 109, 241, 251, 234, 111, 244, 250, 107, 255, 289, 144, 159, 265, 120, 236, 302, 131, 162, 266, 16, 201, 238, 259, 226, 30, 78, 169, 143, 171, 75, 137, 291, 69, 248, 54, 80, 124, 10, 274, 149, 130, 24, 148, 276, 142, 155, 84, 67, 14, 59, 28, 44, 64, 95, 108, 195, 31, 45, 228, 121, 300, 82, 207, 126, 88, 87, 301, 85, 9, 178, 166, 173, 212, 204, 196, 211, 114, 208, 219, 23, 184, 249, 172, 8, 192, 71, 22, 115, 11, 245, 147, 164, 132, 213, 217, 186, 180, 68, 102, 13, 140, 77, 92, 190, 135, 299, 185, 21, 112, 73, 258, 49, 176, 216, 157, 284, 183, 110, 99, 20, 25, 165, 227, 233, 139, 41, 230, 221, 42, 243, 240, 161, 261, 119, 58, 76, 193, 103, 5, 105, 242, 202, 138, 199, 222, 43, 198, 215, 65, 223, 55, 60, 104, 101, 146, 273, 218, 47, 282, 86, 237, 188, 257, 181, 141, 290, 287, 26, 256, 72, 214, 52, 297, 3, 187, 279, 90, 210, 18, 6, 134, 96, 225, 203, 252, 122, 209, 158, 268, 277, 81, 70, 220, 17, 125, 170, 61, 206, 37, 272, 35, 283, 293, 56, 151, 129, 117, 51, 288, 136, 260, 189, 36, 174, 267, 113, 46, 57, 281, 177, 160, 285, 62, 278, 231, 153, 12, 294, 163, 235, 38, 66, 156, 83, 191, 40, 34, 32, 263, 247, 4, 229, 254, 94, 239, 89, 295, 152, 296, 39, 224, 154, 197 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.06", "11 0.14", "12 0.63", "13 0.18", "14 0.06", "15 0.44", "16 -0.14", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.48", "30 -0.15", "31 -0.15", "32 0.16", "4 -0.63", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "7 0.3", "8 0.12", "9 0.39" } }, { 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 { 9, 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 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 16 24 25 27 28 30 rings", "6 3 4 8 9 12 13 rings", "6 6 20 26 29 31 32 rings", "6 8 13 17 19 21 22 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }