PC-Compounds ::= { { id { id cid 24952580 }, 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 }, element { cl, cl, cl, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 19, 20, 26, 19, 20, 15, 29, 45, 29, 9, 15, 33, 10, 14, 30, 17, 18, 12, 13, 19, 15, 20, 16, 31, 32, 34, 35, 36, 24, 25, 21, 37, 22, 38, 23, 39, 23, 40, 29, 26, 41, 27, 42, 28, 28, 43, 44 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 14, bottom 10, below 30, 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 }, conformers { { x { { 56763, 10, -4 }, { 21852, 10, -4 }, { -8436, 10, -4 }, { 42632, 10, -4 }, { 18381, 10, -4 }, { -59589, 10, -4 }, { -62998, 10, -4 }, { 3026, 10, -4 }, { -8669, 10, -4 }, { -21046, 10, -4 }, { 35274, 10, -4 }, { 26611, 10, -4 }, { 34451, 10, -4 }, { -9865, 10, -4 }, { 15673, 10, -4 }, { 22827, 10, -4 }, { -27791, 10, -4 }, { -25874, 10, -4 }, { 44466, 10, -4 }, { 29511, 10, -4 }, { -39363, 10, -4 }, { -37446, 10, -4 }, { -44191, 10, -4 }, { 13613, 10, -4 }, { 21362, 10, -4 }, { 2933, 10, -4 }, { 10683, 10, -4 }, { 1468, 10, -4 }, { -56259, 10, -4 }, { -6762, 10, -4 }, { 33876, 10, -4 }, { 43625, 10, -4 }, { 1871, 10, -4 }, { -10823, 10, -4 }, { -18602, 10, -4 }, { -979, 10, -4 }, { -24159, 10, -4 }, { -20734, 10, -4 }, { -44465, 10, -4 }, { -40849, 10, -4 }, { 14743, 10, -4 }, { 28459, 10, -4 }, { 9551, 10, -4 }, { -6804, 10, -4 }, { -67741, 10, -4 } }, y { { 606, 10, -3 }, { -38697, 10, -4 }, { 37853, 10, -4 }, { -19969, 10, -4 }, { -11488, 10, -4 }, { -6198, 10, -4 }, { 11476, 10, -4 }, { -15419, 10, -4 }, { -16302, 10, -4 }, { -11644, 10, -4 }, { -1628, 10, -4 }, { -12702, 10, -4 }, { 11195, 10, -4 }, { -30531, 10, -4 }, { -13055, 10, -4 }, { 20041, 10, -4 }, { -36, 10, -3 }, { -18559, 10, -4 }, { -4229, 10, -4 }, { -23345, 10, -4 }, { 4008, 10, -4 }, { -14189, 10, -4 }, { -2906, 10, -4 }, { 24378, 10, -4 }, { 23826, 10, -4 }, { 32499, 10, -4 }, { 31948, 10, -4 }, { 36285, 10, -4 }, { 165, 10, -3 }, { -9746, 10, -4 }, { 9063, 10, -4 }, { 1711, 10, -3 }, { -16881, 10, -4 }, { -3801, 10, -3 }, { -31421, 10, -4 }, { -33162, 10, -4 }, { 5151, 10, -4 }, { -27343, 10, -4 }, { 12827, 10, -4 }, { -19859, 10, -4 }, { 21418, 10, -4 }, { 20646, 10, -4 }, { 34911, 10, -4 }, { 42611, 10, -4 }, { -3045, 10, -4 } }, z { { 17081, 10, -4 }, { 7796, 10, -4 }, { -19755, 10, -4 }, { 17452, 10, -4 }, { -23192, 10, -4 }, { 22246, 10, -4 }, { 8366, 10, -4 }, { -628, 10, -3 }, { -14862, 10, -4 }, { -7974, 10, -4 }, { 1035, 10, -4 }, { -1268, 10, -4 }, { -6411, 10, -4 }, { -20521, 10, -4 }, { -11315, 10, -4 }, { -2276, 10, -4 }, { -12639, 10, -4 }, { 3137, 10, -4 }, { 10961, 10, -4 }, { 6982, 10, -4 }, { -6193, 10, -4 }, { 9583, 10, -4 }, { 4918, 10, -4 }, { -11808, 10, -4 }, { 1107, 10, -3 }, { -7996, 10, -4 }, { 14882, 10, -4 }, { 5349, 10, -4 }, { 11634, 10, -4 }, { -23465, 10, -4 }, { -17163, 10, -4 }, { -5309, 10, -4 }, { 3711, 10, -4 }, { -1257, 10, -3 }, { -2707, 10, -3 }, { -26367, 10, -4 }, { -21273, 10, -4 }, { 6948, 10, -4 }, { -9979, 10, -4 }, { 18202, 10, -4 }, { -22213, 10, -4 }, { 18646, 10, -4 }, { 25269, 10, -4 }, { 8465, 10, -4 }, { 26702, 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 "017CBF0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667357, 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 { 40654, 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 { "10119406 146 15462976438753798950", "10190108 129 18335141939438441058", "10688039 33 18113896018235488972", "11828532 37 16806179894594138907", "12422481 6 18196660596871042777", "12597179 24 12541852671856306670", "12633257 1 18272364304230399125", "13075007 39 18188788244076827697", "13140716 1 18196080260710191060", "13402501 40 18265597802610724061", "13583140 156 18261102011349993751", "13965767 371 17988913475461135610", "14765038 42 18199463441183989976", "14790565 3 17830731320514760364", "14866123 147 16389010471947041187", "150020 26 18335425711726743609", "151778 21 18045230589658033565", "15238133 3 18335426789731710878", "15420108 30 17843951770884851908", "15475509 84 18045498616907472242", "1601671 61 18202283649832878420", "16110190 28 18339356482812537432", "17980427 23 17702932746895828639", "1979834 28 18131361773675369319", "21033648 29 17203602718339035450", "2132832 1 17483363667821853798", "21927370 108 17824527593017441954", "3472631 163 15554445206525825027", "3680242 22 18338244747802250371", "392239 28 18055321822148283888", "513532 50 17060071345177781348", "5283268 108 18340773624372119854", "6009941 240 17169251660025340620", "60111433 81 17203316845416126385", "8509985 295 18410294705156242887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58368, 10, -2 }, { 1102, 10, -2 }, { 484, 10, -2 }, { 204, 10, -2 }, { 109, 10, -1 }, { 265, 10, -2 }, { 24, 10, -2 }, { -256, 10, -2 }, { -828, 10, -2 }, { -223, 10, -2 }, { 71, 10, -2 }, { 56, 10, -2 }, { -13, 10, -2 }, { -18, 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 { 1219756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3327, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 184, 155, 280, 274, 354, 317, 151, 246, 364, 71, 319, 223, 303, 97, 248, 355, 273, 284, 144, 211, 379, 137, 129, 148, 219, 287, 66, 337, 205, 237, 95, 169, 217, 290, 353, 375, 321, 258, 130, 393, 376, 263, 231, 309, 197, 203, 36, 305, 276, 176, 62, 360, 329, 139, 220, 349, 306, 185, 365, 98, 199, 69, 323, 131, 363, 238, 373, 335, 177, 310, 322, 91, 122, 212, 357, 183, 326, 196, 108, 285, 48, 233, 242, 386, 215, 282, 299, 283, 245, 172, 186, 96, 14, 19, 336, 123, 369, 281, 216, 265, 308, 200, 180, 174, 195, 40, 307, 380, 372, 105, 358, 316, 160, 132, 39, 377, 366, 109, 143, 259, 271, 194, 391, 362, 82, 164, 141, 374, 213, 298, 311, 55, 224, 120, 80, 239, 250, 41, 256, 23, 378, 244, 384, 116, 320, 370, 350, 341, 260, 209, 189, 367, 394, 218, 72, 49, 28, 32, 93, 395, 54, 140, 324, 270, 74, 229, 113, 127, 313, 88, 134, 138, 292, 206, 277, 165, 107, 388, 166, 18, 342, 296, 16, 225, 161, 198, 222, 5, 112, 181, 339, 163, 334, 115, 330, 76, 154, 251, 304, 392, 84, 35, 382, 126, 312, 146, 264, 289, 3, 381, 81, 57, 92, 86, 351, 100, 87, 119, 359, 136, 187, 286, 234, 275, 37, 297, 338, 142, 235, 52, 315, 173, 268, 252, 253, 301, 75, 38, 25, 356, 128, 346, 124, 167, 347, 153, 179, 344, 368, 30, 67, 8, 33, 279, 247, 46, 345, 348, 266, 133, 269, 34, 272, 210, 188, 325, 145, 192, 227, 214, 385, 300, 201, 208, 371, 65, 104, 13, 182, 70, 383, 150, 110, 117, 89, 149, 171, 101, 152, 59, 24, 294, 6, 318, 125, 295, 162, 343, 331, 193, 352, 255, 261, 83, 168, 262, 20, 243, 288, 61, 60, 50, 44, 170, 178, 106, 27, 333, 7, 157, 387, 77, 228, 249, 278, 159, 314, 102, 226, 328, 90, 103, 118, 254, 68, 240, 361, 9, 389, 73, 340, 221, 204, 22, 15, 47, 56, 121, 99, 232, 332, 2, 31, 17, 64, 11, 85, 43, 207, 291, 63, 78, 111, 390, 21, 114, 267, 10, 230, 53, 190, 79, 158, 202, 327, 42, 51, 12, 257, 156, 191, 147, 4, 241, 302, 236, 175, 29, 26, 45, 94, 293, 58, 135 } } } } }, 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 -0.12", "10 -0.14", "11 -0.18", "12 -0.09", "13 0.32", "15 0.72", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.12", "20 0.16", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.18", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.08", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.73", "9 0.44" } }, { 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 { 7, 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 6 7 29 anion", "5 4 11 12 19 20 rings", "6 10 17 18 21 22 23 rings", "6 16 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 2 } } }