PC-Compounds ::= { { id { id cid 54691645 }, 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 }, element { cl, s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 25, 26, 27, 27, 27 }, aid2 { 25, 12, 14, 14, 18, 15, 36, 21, 27, 17, 20, 11, 17, 28, 19, 20, 32, 24, 12, 13, 15, 14, 24, 16, 17, 29, 20, 30, 31, 21, 22, 23, 25, 33, 26, 34, 26, 35, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -50229, 10, -4 }, { 23698, 10, -4 }, { 946, 10, -4 }, { 45684, 10, -4 }, { -166, 10, -3 }, { 2942, 10, -3 }, { -29841, 10, -4 }, { 18413, 10, -4 }, { -14553, 10, -4 }, { -11145, 10, -4 }, { 17557, 10, -4 }, { 26708, 10, -4 }, { 8018, 10, -4 }, { 10215, 10, -4 }, { 37135, 10, -4 }, { 38014, 10, -4 }, { 28305, 10, -4 }, { -11767, 10, -4 }, { -19489, 10, -4 }, { -19895, 10, -4 }, { -12939, 10, -4 }, { -31019, 10, -4 }, { -17918, 10, -4 }, { -2567, 10, -4 }, { -35999, 10, -4 }, { -29449, 10, -4 }, { 4356, 10, -4 }, { 11588, 10, -4 }, { 45748, 10, -4 }, { -18393, 10, -4 }, { -7113, 10, -4 }, { -6204, 10, -4 }, { -36572, 10, -4 }, { -13377, 10, -4 }, { -33225, 10, -4 }, { 52198, 10, -4 }, { 13191, 10, -4 }, { 7908, 10, -4 }, { -2271, 10, -4 } }, y { { -17804, 10, -4 }, { 20826, 10, -4 }, { 38567, 10, -4 }, { 44, 10, -3 }, { -13158, 10, -4 }, { -29092, 10, -4 }, { 24598, 10, -4 }, { -9066, 10, -4 }, { 10262, 10, -4 }, { 12726, 10, -4 }, { 2891, 10, -4 }, { 5627, 10, -4 }, { 13229, 10, -4 }, { 2366, 10, -3 }, { -3308, 10, -4 }, { -14901, 10, -4 }, { -18385, 10, -4 }, { 34123, 10, -4 }, { -2607, 10, -4 }, { 22546, 10, -4 }, { -14071, 10, -4 }, { -3759, 10, -4 }, { -26684, 10, -4 }, { 12952, 10, -4 }, { -16372, 10, -4 }, { -27836, 10, -4 }, { -25404, 10, -4 }, { -10914, 10, -4 }, { -22184, 10, -4 }, { 42677, 10, -4 }, { 31607, 10, -4 }, { 10269, 10, -4 }, { 4697, 10, -4 }, { -36024, 10, -4 }, { -37726, 10, -4 }, { -6686, 10, -4 }, { -22794, 10, -4 }, { -31255, 10, -4 }, { -31156, 10, -4 } }, z { { -13262, 10, -4 }, { 8836, 10, -4 }, { 23, 10, -4 }, { 15256, 10, -4 }, { 19444, 10, -4 }, { -18427, 10, -4 }, { -46, 10, -4 }, { -15285, 10, -4 }, { 10569, 10, -4 }, { -27569, 10, -4 }, { -8295, 10, -4 }, { 166, 10, -3 }, { -10113, 10, -4 }, { -1375, 10, -4 }, { 5184, 10, -4 }, { -1546, 10, -4 }, { -12482, 10, -4 }, { 12257, 10, -4 }, { 7343, 10, -4 }, { 6868, 10, -4 }, { 11844, 10, -4 }, { -424, 10, -4 }, { 8577, 10, -4 }, { -19755, 10, -4 }, { -3688, 10, -4 }, { 813, 10, -4 }, { 23591, 10, -4 }, { -22569, 10, -4 }, { 651, 10, -4 }, { 13884, 10, -4 }, { 21837, 10, -4 }, { 16388, 10, -4 }, { -4219, 10, -4 }, { 11702, 10, -4 }, { -166, 10, -3 }, { 16465, 10, -4 }, { 29513, 10, -4 }, { 15038, 10, -4 }, { 30145, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342873D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702665, 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 { 50818, 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 { "10366900 7 18198913680726624056", "10906281 52 18120387706790247281", "11370993 70 18059851804921372902", "11578080 2 15982529016044107177", "12035759 4 18263352625941979083", "12156800 1 16819322330377834222", "12553582 1 18195269885958943995", "12633257 1 18411425015963214240", "12788726 201 18336559294971304721", "13583140 156 17418082188189359592", "14081887 123 18339919299716457120", "14223421 5 18273500082778494856", "14251757 17 18115849919702742063", "15420108 30 17761489188981208649", "192875 21 18336824298574264250", "19591789 44 17401780622247119129", "19930381 70 18200029680744606879", "20600515 1 17894910762950594004", "20642791 13 18412538816815399504", "21285901 2 17970330715402347421", "229495 10 17131823236444233270", "23184049 29 18339091461496549352", "23419403 2 17975661160094802148", "23559900 14 18121493823966844224", "238 59 17476930515544995163", "3380486 77 17530959198706132074", "35225 105 17832154818166569476", "3797600 57 15983988209792248326", "463206 1 18054224603426869311", "469060 322 17200475728833335708", "513532 50 17544427224462559183", "5262128 65 18338812224245383242", "5265222 85 17257975527174593950", "57527452 28 16589121962185227264", "81228 2 18188505570503359310", "9709674 26 18341900692315102450", "9925002 15 17685752658953645083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5268, 10, -1 }, { 69, 10, -1 }, { 442, 10, -2 }, { 2, 10, 0 }, { 199, 10, -2 }, { 226, 10, -2 }, { 41, 10, -2 }, { -485, 10, -2 }, { 9, 10, -1 }, { 19, 10, -2 }, { -59, 10, -2 }, { -15, 10, -2 }, { -61, 10, -2 }, { 53, 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 { 1108533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 22, 163, 74, 169, 18, 155, 1, 328, 70, 146, 286, 39, 101, 339, 221, 25, 61, 17, 3, 56, 359, 192, 27, 68, 153, 195, 370, 189, 323, 372, 63, 107, 335, 352, 268, 278, 138, 267, 350, 65, 2, 203, 376, 72, 156, 84, 301, 40, 57, 173, 392, 223, 91, 297, 12, 234, 385, 358, 20, 95, 15, 354, 121, 373, 7, 181, 168, 193, 106, 344, 309, 253, 342, 83, 384, 179, 242, 388, 269, 69, 188, 190, 158, 378, 115, 41, 326, 331, 322, 102, 262, 271, 46, 161, 199, 88, 308, 176, 26, 264, 177, 321, 51, 379, 194, 81, 16, 143, 64, 33, 279, 319, 160, 144, 8, 183, 13, 272, 202, 135, 167, 239, 113, 377, 10, 283, 44, 315, 92, 24, 99, 333, 162, 349, 300, 150, 343, 266, 31, 35, 345, 75, 225, 174, 5, 184, 348, 14, 222, 249, 172, 247, 364, 340, 100, 48, 73, 117, 294, 288, 347, 133, 336, 166, 230, 89, 45, 52, 148, 49, 38, 313, 76, 260, 23, 250, 60, 312, 293, 374, 36, 104, 263, 165, 295, 123, 214, 338, 11, 157, 128, 299, 178, 122, 32, 182, 375, 164, 371, 287, 270, 334, 273, 208, 245, 137, 80, 180, 274, 207, 290, 368, 233, 191, 257, 341, 105, 261, 314, 186, 320, 204, 317, 265, 151, 306, 9, 139, 285, 198, 391, 28, 302, 228, 337, 159, 296, 318, 332, 149, 50, 220, 42, 380, 241, 134, 289, 6, 21, 238, 127, 109, 304, 93, 129, 281, 361, 201, 246, 236, 114, 235, 98, 120, 387, 78, 365, 369, 329, 240, 205, 386, 126, 211, 363, 292, 29, 54, 79, 367, 215, 53, 390, 251, 355, 37, 254, 356, 324, 219, 277, 136, 87, 47, 353, 185, 255, 58, 307, 382, 231, 360, 19, 94, 206, 280, 298, 227, 62, 196, 256, 110, 383, 77, 258, 282, 366, 85, 141, 175, 209, 276, 170, 213, 66, 325, 103, 311, 132, 381, 275, 67, 210, 284, 147, 55, 305, 226, 86, 248, 244, 351, 224, 90, 171, 259, 197, 82, 232, 71, 218, 357, 252, 125, 330, 187, 291, 112, 389, 217, 140, 108, 327, 229, 34, 43, 303, 243, 131, 362, 59, 124, 346, 97, 116, 216, 310, 152, 118, 154, 142, 30, 96, 130, 237, 316, 200, 145, 119, 111, 212 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.56", "11 0.06", "12 -0.01", "13 0.02", "14 0.1", "15 0.12", "16 -0.14", "17 0.62", "18 0.29", "19 0.12", "2 -0.08", "20 0.57", "21 0.08", "22 -0.15", "23 -0.15", "24 0.54", "25 0.18", "26 -0.15", "27 0.28", "28 0.37", "29 0.15", "3 -0.29", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.53", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.55" } }, { 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 { 6, 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 { "10", "1 10 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 2 11 12 13 14 rings", "6 19 21 22 23 25 26 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }