PC-Compounds ::= { { id { id cid 3110915 }, 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 }, element { s, s, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 4, 5, 9, 11, 12, 13, 12, 14, 15, 8, 12, 28, 9, 10, 21, 22, 23, 11, 24, 25, 26, 27, 14, 29, 30, 31, 32, 16, 17, 18, 33, 19, 34, 20, 35, 20, 36, 37 }, order { double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 10, below 21, 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 }, conformers { { x { { -42864, 10, -4 }, { 1993, 10, -4 }, { -1998, 10, -3 }, { -56159, 10, -4 }, { -31311, 10, -4 }, { 23611, 10, -4 }, { -23092, 10, -4 }, { -37484, 10, -4 }, { -43524, 10, -4 }, { -41911, 10, -4 }, { -39247, 10, -4 }, { -15022, 10, -4 }, { 5945, 10, -4 }, { 20588, 10, -4 }, { 36598, 10, -4 }, { 46903, 10, -4 }, { 39334, 10, -4 }, { 60123, 10, -4 }, { 52552, 10, -4 }, { 62946, 10, -4 }, { -41516, 10, -4 }, { -54088, 10, -4 }, { -38172, 10, -4 }, { -36776, 10, -4 }, { -52672, 10, -4 }, { -45585, 10, -4 }, { -28719, 10, -4 }, { -18334, 10, -4 }, { -363, 10, -4 }, { 3622, 10, -4 }, { 26707, 10, -4 }, { 22465, 10, -4 }, { 45162, 10, -4 }, { 31266, 10, -4 }, { 68225, 10, -4 }, { 54751, 10, -4 }, { 7324, 10, -3 } }, y { { -17468, 10, -4 }, { 14622, 10, -4 }, { 35078, 10, -4 }, { -2294, 10, -3 }, { -25849, 10, -4 }, { -19, 10, -2 }, { 7884, 10, -4 }, { 7754, 10, -4 }, { -473, 10, -3 }, { 7464, 10, -4 }, { -6651, 10, -4 }, { 19097, 10, -4 }, { 14195, 10, -4 }, { 10824, 10, -4 }, { -4048, 10, -4 }, { 2422, 10, -4 }, { -12682, 10, -4 }, { 227, 10, -4 }, { -14876, 10, -4 }, { -8421, 10, -4 }, { 16607, 10, -4 }, { -3123, 10, -4 }, { -8103, 10, -4 }, { 1491, 10, -3 }, { 9537, 10, -4 }, { -9235, 10, -4 }, { -7974, 10, -4 }, { -1092, 10, -4 }, { 6557, 10, -4 }, { 2386, 10, -3 }, { 18808, 10, -4 }, { 10503, 10, -4 }, { 9011, 10, -4 }, { -17726, 10, -4 }, { 5201, 10, -4 }, { -21613, 10, -4 }, { -10142, 10, -4 } }, z { { -856, 10, -4 }, { 81, 10, -2 }, { 6808, 10, -4 }, { -2597, 10, -4 }, { 1595, 10, -4 }, { -63, 10, -2 }, { 642, 10, -3 }, { 5246, 10, -4 }, { 11697, 10, -4 }, { -9426, 10, -4 }, { -14597, 10, -4 }, { 7124, 10, -4 }, { -9542, 10, -4 }, { -11873, 10, -4 }, { -2486, 10, -4 }, { -921, 10, -3 }, { 8059, 10, -4 }, { -5335, 10, -4 }, { 11935, 10, -4 }, { 5237, 10, -4 }, { 10257, 10, -4 }, { 1407, 10, -3 }, { 20606, 10, -4 }, { -15588, 10, -4 }, { -9983, 10, -4 }, { -23105, 10, -4 }, { -17252, 10, -4 }, { 6321, 10, -4 }, { -14217, 10, -4 }, { -14121, 10, -4 }, { -7457, 10, -4 }, { -22671, 10, -4 }, { -17659, 10, -4 }, { 13301, 10, -4 }, { -10587, 10, -4 }, { 20165, 10, -4 }, { 8245, 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 "002F780300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447657, 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 { 30465, 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 { "10447042 23 17313104125658549338", "10803635 8 18187078438965462509", "11056379 131 18198917919822811628", "11370993 144 15195020292481038901", "12523318 42 18271520901550203384", "12596602 18 18409165520000293408", "12633257 1 16056596616269212223", "13583140 156 17559098896795852272", "13911882 115 17632307739758741846", "14251740 79 18040152942066216011", "14251751 18 18412542115550398688", "14251757 5 18261674860707075987", "14848178 5 18335976506611266274", "15183329 4 13551464848563160128", "17349148 13 18260839189225695696", "17857418 61 18335420158170259024", "18927931 339 18273219677137741549", "200 152 17894634721244974220", "20028762 73 18115863015501951482", "20511986 3 18041831818933297160", "20621476 66 9655571929410015370", "20621476 91 18272641364276063808", "20645477 70 16298398954787743732", "21054139 6 18333170553549280674", "21403212 168 18058746723938826273", "21424621 283 17127342580765437041", "21728266 224 18410292488737080680", "2303208 19 16917076517012561460", "23402539 116 18408324367223662156", "23557571 272 17559968627415082736", "23559900 14 18339915004306829049", "3004659 81 18260263088003240805", "314194 84 18114188523252179008", "32948 21 11169919381656346052", "329604 57 18337394945135375830", "339767 52 18411412895364830174", "351380 3 18411140250846245582", "4015057 19 16805900562390149932", "439807 62 18114748256507834211", "5104073 3 18060422447176838361", "5283173 99 15936683766807453564", "531348 171 17604983711260369348", "559249 180 18407758119473601935", "5924683 9 18337671901981032096", "59682541 52 15720213064002384715", "6431902 208 18334016102953898202", "7495541 125 17989201547776495928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40055, 10, -2 }, { 1558, 10, -2 }, { 282, 10, -2 }, { 128, 10, -2 }, { 1373, 10, -2 }, { 98, 10, -2 }, { -12, 10, -2 }, { -953, 10, -2 }, { 31, 10, -2 }, { -402, 10, -2 }, { 64, 10, -2 }, { 1, 10, -2 }, { 9, 10, -2 }, { -151, 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 { 784806, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2413, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 186, 31, 297, 348, 159, 331, 222, 58, 117, 18, 284, 33, 36, 308, 179, 197, 199, 121, 80, 256, 253, 145, 340, 157, 144, 108, 43, 252, 140, 299, 172, 259, 272, 38, 52, 126, 191, 37, 29, 311, 51, 193, 240, 332, 339, 115, 324, 63, 254, 67, 334, 35, 341, 111, 21, 60, 210, 50, 7, 182, 110, 102, 24, 49, 85, 306, 177, 4, 246, 12, 262, 17, 185, 6, 316, 236, 66, 78, 292, 181, 239, 300, 15, 333, 14, 258, 118, 79, 139, 304, 321, 77, 330, 257, 195, 280, 234, 53, 211, 225, 283, 264, 158, 147, 232, 290, 233, 242, 93, 286, 149, 170, 216, 322, 162, 119, 205, 127, 327, 315, 125, 19, 208, 309, 22, 94, 249, 48, 337, 192, 146, 86, 250, 271, 342, 248, 180, 245, 75, 169, 105, 71, 151, 176, 328, 97, 201, 184, 95, 62, 104, 90, 291, 313, 265, 255, 26, 156, 65, 261, 282, 183, 267, 338, 178, 32, 173, 166, 161, 312, 59, 130, 229, 213, 325, 200, 335, 347, 323, 83, 45, 120, 174, 263, 73, 288, 64, 209, 40, 91, 276, 152, 112, 106, 314, 226, 3, 109, 231, 294, 155, 87, 81, 131, 141, 103, 128, 344, 346, 295, 260, 46, 345, 101, 281, 273, 163, 55, 317, 137, 13, 270, 230, 34, 132, 135, 285, 99, 318, 41, 307, 287, 336, 298, 9, 113, 160, 251, 190, 82, 44, 88, 241, 343, 275, 198, 129, 218, 92, 138, 74, 277, 223, 134, 2, 326, 42, 72, 143, 114, 76, 153, 220, 25, 196, 303, 247, 228, 39, 279, 116, 188, 202, 54, 243, 89, 30, 11, 224, 214, 235, 204, 278, 175, 268, 244, 189, 107, 122, 164, 171, 150, 293, 20, 219, 206, 154, 215, 61, 187, 123, 289, 305, 84, 167, 212, 10, 203, 301, 221, 57, 8, 329, 142, 124, 319, 165, 266, 269, 274, 296, 68, 148, 96, 5, 227, 28, 98, 207, 310, 27, 168, 56, 320, 238, 133, 69, 70, 237, 217, 100, 23, 136, 302, 16, 47, 194 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.09", "11 0.11", "12 0.58", "13 0.23", "14 0.28", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.37", "20 -0.15", "28 0.37", "3 -0.38", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "5 -0.65", "6 -0.36", "7 -0.73", "8 0.3", "9 0.11" } }, { 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 { 78, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 8 9 10 11 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }