PC-Compounds ::= { { id { id cid 25273570 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 11, 48, 20, 31, 34, 33, 35, 7, 12, 14, 12, 17, 18, 47, 18, 20, 10, 11, 12, 36, 13, 37, 38, 16, 39, 15, 40, 41, 17, 20, 19, 42, 43, 44, 45, 46, 21, 22, 23, 24, 49, 50, 51, 25, 52, 53, 26, 54, 27, 55, 28, 29, 30, 56, 30, 57, 31, 58, 32, 59, 60, 33, 33, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 16, below 39, parity clockwise, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 41459, 10, -4 }, { 3565, 10, -3 }, { -33118, 10, -4 }, { -478, 10, -2 }, { 24151, 10, -4 }, { 3737, 10, -3 }, { 14942, 10, -4 }, { 19857, 10, -4 }, { 22186, 10, -4 }, { 14693, 10, -4 }, { 33199, 10, -4 }, { 28095, 10, -4 }, { 2946, 10, -4 }, { 31254, 10, -4 }, { -4381, 10, -4 }, { 27412, 10, -4 }, { 39396, 10, -4 }, { 13432, 10, -4 }, { -16463, 10, -4 }, { 29396, 10, -4 }, { 49265, 10, -4 }, { 325, 10, -3 }, { -28978, 10, -4 }, { -15122, 10, -4 }, { -10263, 10, -4 }, { -40154, 10, -4 }, { -26297, 10, -4 }, { -15499, 10, -4 }, { -17633, 10, -4 }, { -38813, 10, -4 }, { -28103, 10, -4 }, { -30239, 10, -4 }, { -35474, 10, -4 }, { -24947, 10, -4 }, { -54672, 10, -4 }, { 14749, 10, -4 }, { 10842, 10, -4 }, { 21631, 10, -4 }, { 39626, 10, -4 }, { 6494, 10, -4 }, { -4114, 10, -4 }, { -7503, 10, -4 }, { 2564, 10, -4 }, { 2191, 10, -3 }, { 3549, 10, -3 }, { 20773, 10, -4 }, { 9993, 10, -4 }, { 48371, 10, -4 }, { 57026, 10, -4 }, { 54157, 10, -4 }, { 44441, 10, -4 }, { 2809, 10, -4 }, { 6631, 10, -4 }, { -30144, 10, -4 }, { -542, 10, -3 }, { -49894, 10, -4 }, { -25253, 10, -4 }, { -9323, 10, -4 }, { -13651, 10, -4 }, { -47513, 10, -4 }, { -35387, 10, -4 }, { -30482, 10, -4 }, { -23228, 10, -4 }, { -15612, 10, -4 }, { -64274, 10, -4 }, { -49286, 10, -4 }, { -56919, 10, -4 } }, y { { -20853, 10, -4 }, { 19237, 10, -4 }, { 21146, 10, -4 }, { 13097, 10, -4 }, { 6158, 10, -4 }, { -11556, 10, -4 }, { 15447, 10, -4 }, { 27385, 10, -4 }, { -9474, 10, -4 }, { -22999, 10, -4 }, { -9277, 10, -4 }, { -5169, 10, -4 }, { -22657, 10, -4 }, { 7157, 10, -4 }, { -36093, 10, -4 }, { -8744, 10, -4 }, { -3944, 10, -4 }, { 2579, 10, -3 }, { -35724, 10, -4 }, { 18133, 10, -4 }, { -8139, 10, -4 }, { 36317, 10, -4 }, { -3248, 10, -3 }, { -38626, 10, -4 }, { 30155, 10, -4 }, { -32138, 10, -4 }, { -38284, 10, -4 }, { 28463, 10, -4 }, { 26118, 10, -4 }, { -35041, 10, -4 }, { 22732, 10, -4 }, { 20388, 10, -4 }, { 18696, 10, -4 }, { 25535, 10, -4 }, { 9246, 10, -4 }, { -1999, 10, -4 }, { -2576, 10, -3 }, { -30925, 10, -4 }, { -496, 10, -4 }, { -19863, 10, -4 }, { -14845, 10, -4 }, { -39346, 10, -4 }, { -43819, 10, -4 }, { -17884, 10, -4 }, { -7965, 10, -4 }, { -142, 10, -4 }, { 14772, 10, -4 }, { -20158, 10, -4 }, { -518, 10, -4 }, { -17485, 10, -4 }, { -9753, 10, -4 }, { 44055, 10, -4 }, { 41289, 10, -4 }, { -30169, 10, -4 }, { -41144, 10, -4 }, { -29589, 10, -4 }, { -40535, 10, -4 }, { 31767, 10, -4 }, { 27396, 10, -4 }, { -34764, 10, -4 }, { 17491, 10, -4 }, { 23508, 10, -4 }, { 36346, 10, -4 }, { 19832, 10, -4 }, { 4971, 10, -4 }, { 1389, 10, -4 }, { 17889, 10, -4 } }, z { { 27807, 10, -4 }, { -33238, 10, -4 }, { 25167, 10, -4 }, { 2982, 10, -4 }, { -193, 10, -3 }, { -2289, 10, -4 }, { 1646, 10, -4 }, { -18648, 10, -4 }, { 17928, 10, -4 }, { 1707, 10, -3 }, { 28846, 10, -4 }, { 453, 10, -3 }, { 7156, 10, -4 }, { -13566, 10, -4 }, { 6147, 10, -4 }, { 42963, 10, -4 }, { -13576, 10, -4 }, { -7381, 10, -4 }, { -2874, 10, -4 }, { -22751, 10, -4 }, { -23657, 10, -4 }, { -3707, 10, -4 }, { 2362, 10, -4 }, { -16451, 10, -4 }, { -1901, 10, -4 }, { -5979, 10, -4 }, { -24792, 10, -4 }, { 10916, 10, -4 }, { -13035, 10, -4 }, { -19556, 10, -4 }, { 126, 10, -2 }, { -11351, 10, -4 }, { 1467, 10, -4 }, { 36004, 10, -4 }, { -891, 10, -3 }, { 20928, 10, -4 }, { 26949, 10, -4 }, { 13997, 10, -4 }, { 27433, 10, -4 }, { -2836, 10, -4 }, { 10256, 10, -4 }, { 16157, 10, -4 }, { 2597, 10, -4 }, { 4541, 10, -3 }, { 50326, 10, -4 }, { 44235, 10, -4 }, { 10451, 10, -4 }, { 34611, 10, -4 }, { -24873, 10, -4 }, { -20737, 10, -4 }, { -33348, 10, -4 }, { -11466, 10, -4 }, { 5466, 10, -4 }, { 12917, 10, -4 }, { -2065, 10, -3 }, { -1906, 10, -4 }, { -35367, 10, -4 }, { 192, 10, -2 }, { -23067, 10, -4 }, { -26052, 10, -4 }, { -20446, 10, -4 }, { 45233, 10, -4 }, { 35648, 10, -4 }, { 3659, 10, -3 }, { -584, 10, -3 }, { -14319, 10, -4 }, { -15251, 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 "0181A4E200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965586, 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 { 66116, 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 { "10675989 125 17470724872598439589", "11434127 23 17129264659964678464", "11578080 2 17631747057816883152", "12160290 23 18413383233482813675", "12788726 201 18267021850335591927", "14117953 113 18047739409289222647", "14537116 161 18052248790254784847", "14674994 50 17770254607684612150", "15297060 5 17987532433000702579", "161222 10 18271801289799857005", "19319366 153 17749972027807174164", "20567600 299 16903280171028889607", "20764821 26 18266439075282357799", "21315764 371 17986373508868983089", "244849 19 16988835078073730506", "27425 322 17345761763375157057", "437795 70 18270979997495439207", "463206 1 18408322194439903845", "474144 1 18041269998408490531", "50150288 127 18124343694197897189", "57527452 28 17548929496301521901", "6287921 2 17623012292416533403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67688, 10, -2 }, { 92, 10, -1 }, { 635, 10, -2 }, { 371, 10, -2 }, { 127, 10, -2 }, { 269, 10, -2 }, { 278, 10, -2 }, { 188, 10, -2 }, { -236, 10, -2 }, { 706, 10, -2 }, { -129, 10, -2 }, { -378, 10, -2 }, { -19, 10, -2 }, { -496, 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 { 1447031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3742, 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 { 2, 266, 99, 170, 229, 155, 152, 150, 199, 43, 223, 238, 160, 141, 125, 172, 240, 115, 27, 82, 197, 111, 50, 1, 105, 277, 206, 202, 252, 38, 91, 46, 218, 220, 191, 189, 224, 185, 13, 248, 143, 242, 166, 110, 253, 251, 53, 168, 32, 245, 193, 205, 235, 163, 217, 132, 187, 95, 239, 186, 49, 101, 33, 47, 128, 159, 213, 164, 258, 255, 275, 260, 92, 167, 226, 276, 280, 263, 104, 65, 120, 236, 207, 96, 131, 254, 35, 15, 182, 66, 171, 247, 70, 40, 62, 278, 237, 219, 148, 200, 59, 183, 194, 188, 138, 244, 151, 146, 80, 117, 114, 271, 147, 208, 127, 85, 246, 10, 204, 109, 196, 211, 108, 179, 216, 64, 18, 157, 68, 261, 273, 19, 142, 106, 177, 72, 265, 181, 232, 176, 268, 102, 119, 24, 140, 69, 89, 184, 135, 198, 54, 16, 124, 75, 81, 262, 169, 5, 195, 90, 87, 225, 203, 153, 154, 48, 79, 74, 123, 190, 112, 269, 165, 209, 259, 67, 55, 71, 21, 161, 233, 42, 7, 274, 222, 175, 39, 41, 129, 103, 215, 214, 83, 133, 100, 192, 107, 94, 134, 162, 76, 56, 25, 139, 174, 210, 130, 93, 23, 97, 180, 98, 212, 84, 88, 6, 250, 86, 26, 14, 156, 77, 264, 30, 29, 230, 256, 241, 57, 231, 178, 145, 61, 3, 126, 270, 34, 137, 158, 136, 149, 144, 257, 58, 227, 228, 118, 272, 73, 243, 121, 52, 8, 60, 173, 45, 22, 78, 11, 201, 28, 267, 113, 12, 44, 116, 234, 37, 9, 249, 4, 221, 63, 51, 36, 122, 279, 17, 31, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.68", "11 0.28", "12 0.01", "14 -0.24", "15 0.14", "17 0.05", "18 0.44", "19 -0.14", "2 -0.57", "20 0.87", "21 0.18", "22 0.2", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "47 0.4", "48 0.4", "5 0.46", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.61", "8 -0.66", "9 0.18" } }, { 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 { 1, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "3 5 6 12 cation", "4 9 10 13 15 hydrophobe", "5 5 6 12 14 17 rings", "6 19 23 24 26 27 30 rings", "6 25 28 29 31 32 33 rings", "6 5 7 8 14 18 20 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }