PC-Compounds ::= { { id { id cid 60542098 }, 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 }, element { s, s, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 14, 16, 18, 19, 13, 23, 26, 24, 27, 8, 13, 37, 17, 18, 9, 10, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 15, 38, 39, 40, 41, 17, 42, 43, 19, 20, 44, 21, 22, 23, 45, 25, 46, 24, 25, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, single, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 13, bottom 15, below 38, 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, 50, 51, 52, 53 }, conformers { { x { { -33599, 10, -4 }, { 8964, 10, -4 }, { -50194, 10, -4 }, { 34594, 10, -4 }, { 56152, 10, -4 }, { -33652, 10, -4 }, { 2624, 10, -4 }, { -404, 10, -2 }, { -36046, 10, -4 }, { -36544, 10, -4 }, { -22935, 10, -4 }, { -23446, 10, -4 }, { -39191, 10, -4 }, { -30016, 10, -4 }, { -32138, 10, -4 }, { -18175, 10, -4 }, { -6929, 10, -4 }, { 11494, 10, -4 }, { -5183, 10, -4 }, { 23, 10, -1 }, { 23299, 10, -4 }, { 33818, 10, -4 }, { 34417, 10, -4 }, { 45236, 10, -4 }, { 44936, 10, -4 }, { 23139, 10, -4 }, { 66775, 10, -4 }, { -51204, 10, -4 }, { -4346, 10, -3 }, { -34854, 10, -4 }, { -35512, 10, -4 }, { -44185, 10, -4 }, { -2166, 10, -3 }, { -14415, 10, -4 }, { -14885, 10, -4 }, { -22959, 10, -4 }, { -24295, 10, -4 }, { -19649, 10, -4 }, { -30841, 10, -4 }, { -24981, 10, -4 }, { -42262, 10, -4 }, { -19943, 10, -4 }, { -15358, 10, -4 }, { -11307, 10, -4 }, { 14632, 10, -4 }, { 34331, 10, -4 }, { 52994, 10, -4 }, { 25002, 10, -4 }, { 21766, 10, -4 }, { 14152, 10, -4 }, { 74607, 10, -4 }, { 63598, 10, -4 }, { 71228, 10, -4 } }, y { { -25251, 10, -4 }, { -22793, 10, -4 }, { 2349, 10, -4 }, { 14818, 10, -4 }, { 14827, 10, -4 }, { 8333, 10, -4 }, { -20988, 10, -4 }, { 1984, 10, -3 }, { 22615, 10, -4 }, { 3268, 10, -3 }, { 30302, 10, -4 }, { 37105, 10, -4 }, { 438, 10, -4 }, { -10947, 10, -4 }, { -14801, 10, -4 }, { -34292, 10, -4 }, { -2882, 10, -3 }, { -17252, 10, -4 }, { -30912, 10, -4 }, { -8962, 10, -4 }, { -962, 10, -4 }, { -8956, 10, -4 }, { 7044, 10, -4 }, { 7052, 10, -4 }, { -947, 10, -4 }, { 1423, 10, -3 }, { 14249, 10, -4 }, { 18129, 10, -4 }, { 2901, 10, -3 }, { 13551, 10, -4 }, { 31448, 10, -4 }, { 40348, 10, -4 }, { 37541, 10, -4 }, { 23413, 10, -4 }, { 33921, 10, -4 }, { 48008, 10, -4 }, { 621, 10, -3 }, { -7688, 10, -4 }, { -601, 10, -3 }, { -22333, 10, -4 }, { -18586, 10, -4 }, { -44703, 10, -4 }, { -34554, 10, -4 }, { -36632, 10, -4 }, { -1262, 10, -4 }, { -15143, 10, -4 }, { -1488, 10, -4 }, { 21012, 10, -4 }, { 423, 10, -3 }, { 17886, 10, -4 }, { 2105, 10, -3 }, { 17872, 10, -4 }, { 4253, 10, -4 } }, z { { 1723, 10, -4 }, { -22873, 10, -4 }, { 13381, 10, -4 }, { 21112, 10, -4 }, { 3566, 10, -4 }, { -176, 10, -3 }, { 2123, 10, -4 }, { -724, 10, -3 }, { -21572, 10, -4 }, { 8, 10, -4 }, { -20178, 10, -4 }, { -6495, 10, -4 }, { 8235, 10, -4 }, { 12442, 10, -4 }, { 27024, 10, -4 }, { 4295, 10, -4 }, { -4057, 10, -4 }, { -683, 10, -3 }, { -17577, 10, -4 }, { -4115, 10, -4 }, { 7307, 10, -4 }, { -1292, 10, -3 }, { 9926, 10, -4 }, { 1121, 10, -4 }, { -10303, 10, -4 }, { 2959, 10, -3 }, { -5934, 10, -4 }, { -6674, 10, -4 }, { -26519, 10, -4 }, { -27593, 10, -4 }, { 10836, 10, -4 }, { -1779, 10, -4 }, { -28289, 10, -4 }, { -20577, 10, -4 }, { -435, 10, -4 }, { -7366, 10, -4 }, { -5103, 10, -4 }, { 11093, 10, -4 }, { 33449, 10, -4 }, { 3044, 10, -3 }, { 28863, 10, -4 }, { 1353, 10, -4 }, { 14856, 10, -4 }, { -24403, 10, -4 }, { 13828, 10, -4 }, { -21828, 10, -4 }, { -17542, 10, -4 }, { 37984, 10, -4 }, { 33846, 10, -4 }, { 24504, 10, -4 }, { -2424, 10, -4 }, { -15771, 10, -4 }, { -6407, 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 "039BCC9200000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732462, 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 { 45676, 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 17035273793285524987", "11595378 159 17894907451277678954", "11725454 13 18412265012814121459", "12100795 323 18055902440647887105", "12128747 34 17969509208244445226", "12156800 1 16184867872207040823", "12596602 18 16588314945961235034", "13402501 40 18411986832314183937", "13422730 73 17200758243165934121", "13642711 20 17417268549374023798", "13947920 24 18341617022921723784", "14251764 38 18047184147116316023", "14279260 333 17129605440224527070", "14347329 18 18409726236481485496", "14468879 13 18336264518981680899", "14950920 106 16878512374385158850", "16067690 210 17894630400086057008", "17921350 177 18339626893984830864", "17974551 9 17751913632045386755", "21033648 144 18272940426875475742", "21033648 29 18343293765058066640", "23536364 44 17410241416169119982", "238 59 17844233035054691427", "24771293 8 18340221743535883923", "25019877 29 16986896746591089103", "3187 122 18120089735424297459", "469060 322 18265049305496507967", "508706 21 18341045315281578243", "5252454 2 18342178830381825299", "550186 7 18187093857618707498", "574716 61 15913317001190935249", "7399639 24 18265631905146815395", "7808743 9 18408041831738020252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1175, 10, -2 }, { 468, 10, -2 }, { 243, 10, -2 }, { 1154, 10, -2 }, { 51, 10, -2 }, { 84, 10, -2 }, { 841, 10, -2 }, { 128, 10, -2 }, { -537, 10, -2 }, { -189, 10, -2 }, { -42, 10, -2 }, { 27, 10, -2 }, { 345, 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 { 1097896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 261, 97, 354, 144, 129, 167, 263, 106, 13, 24, 361, 58, 281, 15, 200, 266, 170, 359, 134, 325, 218, 242, 178, 61, 329, 277, 219, 246, 54, 230, 62, 179, 222, 341, 73, 294, 265, 284, 105, 138, 244, 38, 336, 120, 119, 221, 323, 225, 213, 333, 50, 349, 175, 7, 44, 74, 256, 202, 40, 356, 123, 260, 243, 25, 187, 157, 87, 11, 111, 303, 18, 84, 291, 10, 267, 1, 239, 204, 270, 358, 126, 285, 357, 48, 3, 156, 47, 150, 52, 57, 236, 337, 300, 117, 304, 180, 240, 159, 317, 49, 63, 315, 127, 331, 28, 362, 345, 193, 220, 327, 152, 39, 340, 27, 184, 35, 125, 122, 104, 68, 310, 29, 69, 208, 228, 66, 198, 51, 307, 348, 273, 72, 287, 109, 19, 321, 176, 274, 231, 140, 203, 238, 264, 59, 227, 164, 23, 94, 89, 258, 206, 37, 95, 224, 91, 272, 26, 275, 229, 139, 98, 278, 155, 189, 339, 71, 86, 190, 42, 283, 259, 78, 163, 364, 185, 352, 226, 90, 81, 82, 107, 216, 201, 31, 314, 115, 174, 151, 30, 181, 4, 250, 210, 194, 271, 75, 116, 215, 346, 254, 365, 77, 141, 136, 234, 41, 363, 56, 209, 36, 16, 351, 177, 214, 290, 296, 186, 299, 64, 211, 113, 158, 276, 142, 344, 88, 355, 146, 118, 99, 96, 322, 288, 34, 330, 235, 255, 289, 9, 46, 245, 70, 335, 312, 161, 21, 165, 2, 103, 55, 145, 305, 217, 309, 22, 135, 60, 297, 319, 311, 247, 326, 286, 233, 162, 14, 212, 188, 253, 172, 298, 33, 205, 12, 92, 147, 133, 262, 252, 360, 316, 8, 43, 182, 308, 79, 195, 343, 65, 338, 143, 153, 295, 32, 148, 306, 93, 279, 320, 80, 131, 101, 280, 67, 248, 124, 324, 334, 128, 350, 197, 301, 149, 20, 112, 251, 160, 130, 292, 121, 17, 313, 207, 85, 232, 191, 83, 137, 166, 302, 237, 293, 132, 100, 249, 269, 282, 76, 45, 53, 192, 196, 168, 5, 342, 154, 183, 353, 114, 328, 223, 173, 169, 199, 102, 347, 171, 332, 318, 110, 241, 268, 108, 257 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.46", "13 0.57", "14 0.29", "16 0.41", "17 0.05", "18 0.33", "19 -0.11", "2 -0.08", "20 0.05", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.57", "37 0.37", "4 -0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.73", "7 -0.57", "8 0.3" } }, { 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 { "9", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 17 18 19 rings", "5 8 9 10 11 12 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 2 } } }