PC-Compounds ::= { { id { id cid 70244756 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 47, 17, 18, 56, 26, 61, 26, 17, 19, 48, 28, 29, 58, 9, 10, 11, 34, 12, 35, 36, 13, 37, 38, 15, 39, 14, 40, 41, 14, 42, 43, 44, 45, 16, 17, 46, 18, 20, 22, 21, 26, 49, 23, 50, 24, 51, 52, 25, 53, 25, 54, 27, 28, 55, 29, 30, 57, 31, 32, 59, 33, 60, 33, 62, 63 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 15, below 39, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 16, bottom 17, below 46, parity any, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 26, below 49, 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 }, conformers { { x { { 28457, 10, -4 }, { 10918, 10, -4 }, { -1004, 10, -4 }, { 14908, 10, -4 }, { 4477, 10, -4 }, { 291, 10, -3 }, { -34211, 10, -4 }, { 37626, 10, -4 }, { 43032, 10, -4 }, { 48543, 10, -4 }, { 25463, 10, -4 }, { 55524, 10, -4 }, { 61027, 10, -4 }, { 66319, 10, -4 }, { 12651, 10, -4 }, { 771, 10, -4 }, { 8911, 10, -4 }, { -5445, 10, -4 }, { -1703, 10, -4 }, { -3904, 10, -4 }, { -1672, 10, -3 }, { -16337, 10, -4 }, { -14797, 10, -4 }, { -25127, 10, -4 }, { -21014, 10, -4 }, { 6064, 10, -4 }, { -34194, 10, -4 }, { -25357, 10, -4 }, { -39757, 10, -4 }, { -38213, 10, -4 }, { -49178, 10, -4 }, { -47628, 10, -4 }, { -53013, 10, -4 }, { 34838, 10, -4 }, { 35494, 10, -4 }, { 45708, 10, -4 }, { 51369, 10, -4 }, { 44751, 10, -4 }, { 23707, 10, -4 }, { 5946, 10, -3 }, { 52848, 10, -4 }, { 58677, 10, -4 }, { 68812, 10, -4 }, { 74844, 10, -4 }, { 70015, 10, -4 }, { 14875, 10, -4 }, { 35257, 10, -4 }, { 1893, 10, -4 }, { 385, 10, -4 }, { 743, 10, -4 }, { -18579, 10, -4 }, { -20041, 10, -4 }, { -21288, 10, -4 }, { -18457, 10, -4 }, { -29509, 10, -4 }, { -6546, 10, -4 }, { -20034, 10, -4 }, { -3636, 10, -3 }, { -34121, 10, -4 }, { -53363, 10, -4 }, { 19663, 10, -4 }, { -50756, 10, -4 }, { -603, 10, -2 } }, y { { 26253, 10, -4 }, { -7166, 10, -4 }, { 17432, 10, -4 }, { -3394, 10, -3 }, { -50093, 10, -4 }, { -14098, 10, -4 }, { -5757, 10, -4 }, { 5002, 10, -4 }, { 5108, 10, -4 }, { 91, 10, -2 }, { 14158, 10, -4 }, { -3565, 10, -4 }, { 423, 10, -4 }, { 481, 10, -4 }, { 8104, 10, -4 }, { 17569, 10, -4 }, { -5097, 10, -4 }, { 21744, 10, -4 }, { -27128, 10, -4 }, { 22088, 10, -4 }, { -28798, 10, -4 }, { 30439, 10, -4 }, { 30783, 10, -4 }, { -18361, 10, -4 }, { 34959, 10, -4 }, { -382, 10, -2 }, { -9296, 10, -4 }, { -15941, 10, -4 }, { -1504, 10, -4 }, { -6966, 10, -4 }, { 8543, 10, -4 }, { 305, 10, -3 }, { 10673, 10, -4 }, { -5296, 10, -4 }, { 1417, 10, -4 }, { 15252, 10, -4 }, { 19592, 10, -4 }, { 826, 10, -3 }, { 16728, 10, -4 }, { -2771, 10, -4 }, { -14087, 10, -4 }, { -9869, 10, -4 }, { 4019, 10, -4 }, { -6357, 10, -4 }, { 10507, 10, -4 }, { 5812, 10, -4 }, { 31028, 10, -4 }, { -11646, 10, -4 }, { -28284, 10, -4 }, { 18942, 10, -4 }, { -28498, 10, -4 }, { -38705, 10, -4 }, { 3376, 10, -3 }, { 34281, 10, -4 }, { 41709, 10, -4 }, { 21333, 10, -4 }, { -20534, 10, -4 }, { -1903, 10, -4 }, { -12789, 10, -4 }, { 14493, 10, -4 }, { -41405, 10, -4 }, { 4901, 10, -4 }, { 18411, 10, -4 } }, z { { -211, 10, -3 }, { 17601, 10, -4 }, { -2473, 10, -3 }, { -15156, 10, -4 }, { -3268, 10, -4 }, { -3047, 10, -4 }, { 21289, 10, -4 }, { 3685, 10, -4 }, { -10678, 10, -4 }, { 13662, 10, -4 }, { 4936, 10, -4 }, { -12062, 10, -4 }, { 12237, 10, -4 }, { -2072, 10, -4 }, { -1252, 10, -4 }, { -824, 10, -4 }, { 565, 10, -3 }, { -12591, 10, -4 }, { 1146, 10, -4 }, { 11517, 10, -4 }, { -1515, 10, -4 }, { -12019, 10, -4 }, { 12089, 10, -4 }, { 5436, 10, -4 }, { 322, 10, -4 }, { -5824, 10, -4 }, { -738, 10, -4 }, { 18978, 10, -4 }, { 9428, 10, -4 }, { -1404, 10, -3 }, { 6947, 10, -4 }, { -16672, 10, -4 }, { -6326, 10, -4 }, { 6235, 10, -4 }, { -17712, 10, -4 }, { -13871, 10, -4 }, { 12174, 10, -4 }, { 23918, 10, -4 }, { 15452, 10, -4 }, { -2226, 10, -3 }, { -10487, 10, -4 }, { 15218, 10, -4 }, { 1906, 10, -3 }, { -288, 10, -3 }, { -4553, 10, -4 }, { -11733, 10, -4 }, { 2931, 10, -4 }, { -12854, 10, -4 }, { 1185, 10, -3 }, { 20818, 10, -4 }, { -12325, 10, -4 }, { 1855, 10, -4 }, { -21105, 10, -4 }, { 21697, 10, -4 }, { 77, 10, -3 }, { -31705, 10, -4 }, { 27191, 10, -4 }, { 30381, 10, -4 }, { -22244, 10, -4 }, { 14994, 10, -4 }, { -19384, 10, -4 }, { -26914, 10, -4 }, { -8598, 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 "042FD99400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 654193, 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 { 712, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10906281 52 18188494566976819817", "11488393 25 18123750855478113106", "12422481 6 18263096439257817650", "12788726 201 18265041454117085817", "14840074 17 18260556622958247832", "14856354 85 16153430579394507243", "14955137 171 18192731144092094003", "15361156 5 18059297686232563220", "15815584 197 18338536195572735503", "19311894 1 18339641273219300427", "19958102 18 18411707561072460326", "20028762 73 18201432601451311742", "20600515 1 17986974005315852977", "20764821 26 17979918202803029042", "20775438 99 16474550879350427199", "21033648 29 18200026386361890001", "21796203 349 16469001089554636555", "23559900 14 18339358690584295168", "238918 7 18413390917173868678", "3027735 51 18341897346493147083", "350125 39 18409168822920490552", "508706 21 18265912284484385414", "5171179 24 17982171115192910430", "5265222 85 18335988639783803285", "59755656 215 18340769247979747790", "7226269 152 18408041840312111040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63982, 10, -2 }, { 1144, 10, -2 }, { 455, 10, -2 }, { 173, 10, -2 }, { 1241, 10, -2 }, { 328, 10, -2 }, { 3, 10, -2 }, { -191, 10, -2 }, { 1, 10, -2 }, { -145, 10, -2 }, { 85, 10, -2 }, { -58, 10, -2 }, { -2, 10, -1 }, { 86, 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 { 1376152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3496, 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 { 1, 129, 246, 277, 177, 234, 45, 84, 103, 55, 211, 59, 56, 162, 271, 107, 120, 152, 72, 82, 279, 109, 141, 142, 282, 125, 202, 209, 97, 212, 71, 195, 276, 6, 274, 149, 239, 232, 106, 9, 226, 243, 22, 164, 267, 47, 256, 260, 137, 179, 235, 215, 249, 248, 218, 221, 48, 270, 160, 168, 10, 38, 31, 233, 145, 132, 78, 89, 138, 231, 216, 242, 95, 214, 280, 192, 44, 68, 205, 90, 115, 41, 250, 264, 127, 281, 51, 228, 178, 144, 143, 206, 213, 191, 278, 219, 110, 46, 88, 272, 236, 3, 131, 4, 130, 167, 64, 197, 49, 8, 17, 136, 204, 273, 151, 237, 29, 66, 261, 200, 122, 283, 266, 121, 171, 252, 157, 102, 284, 174, 184, 20, 269, 76, 15, 30, 32, 79, 69, 81, 208, 245, 108, 86, 54, 63, 118, 230, 257, 265, 186, 147, 74, 99, 37, 80, 154, 240, 100, 268, 253, 12, 111, 7, 101, 220, 238, 133, 193, 153, 262, 35, 148, 94, 98, 52, 156, 251, 176, 194, 27, 175, 203, 18, 166, 185, 275, 128, 92, 169, 93, 170, 155, 225, 222, 75, 42, 190, 247, 188, 26, 255, 83, 5, 57, 36, 210, 227, 163, 199, 91, 23, 217, 67, 165, 139, 172, 16, 180, 21, 39, 207, 43, 189, 183, 62, 117, 33, 124, 73, 224, 14, 173, 113, 50, 259, 182, 140, 85, 116, 198, 159, 104, 223, 53, 114, 61, 105, 187, 258, 123, 34, 13, 60, 181, 134, 19, 254, 150, 263, 126, 96, 2, 158, 58, 161, 196, 119, 25, 40, 24, 229, 77, 65, 11, 241, 146, 70, 87, 112, 244, 135, 201, 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 { "40", "1 -0.68", "11 0.28", "15 0.2", "16 -0.14", "17 0.57", "18 0.08", "19 0.36", "2 -0.57", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.18", "25 -0.15", "26 0.66", "28 -0.3", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.65", "47 0.4", "48 0.37", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.45", "57 0.15", "58 0.27", "59 0.15", "6 -0.73", "60 0.15", "61 0.5", "62 0.15", "63 0.15", "7 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 { 102, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 4 5 26 anion", "5 7 24 27 28 29 rings", "6 16 18 20 22 23 25 rings", "6 27 29 30 31 32 33 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }