PC-Compound ::= { id { id cid 9548882 }, 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 }, element { o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 35, 9, 36, 16, 49, 21, 55, 21, 7, 8, 11, 24, 9, 12, 25, 10, 26, 10, 27, 28, 29, 13, 30, 31, 15, 32, 14, 33, 34, 17, 37, 38, 16, 39, 18, 40, 21, 41, 42, 19, 43, 44, 20, 45, 46, 22, 47, 48, 23, 50, 51, 52, 53, 54 }, order { 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 18, bottom 15, below 40, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 32, right 15, rtop 39, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { -48142, 10, -4 }, { -47713, 10, -4 }, { 11258, 10, -4 }, { 24391, 10, -4 }, { 21001, 10, -4 }, { -30583, 10, -4 }, { -26011, 10, -4 }, { -38403, 10, -4 }, { -38509, 10, -4 }, { -44937, 10, -4 }, { -19505, 10, -4 }, { -14109, 10, -4 }, { -11526, 10, -4 }, { -61, 10, -3 }, { -2809, 10, -4 }, { 9095, 10, -4 }, { 6605, 10, -4 }, { 21977, 10, -4 }, { 33984, 10, -4 }, { 46665, 10, -4 }, { 17908, 10, -4 }, { 5885, 10, -3 }, { 71122, 10, -4 }, { -37526, 10, -4 }, { -24044, 10, -4 }, { -31832, 10, -4 }, { -36325, 10, -4 }, { -4255, 10, -3 }, { -55846, 10, -4 }, { -23976, 10, -4 }, { -12619, 10, -4 }, { -14776, 10, -4 }, { -682, 10, -3 }, { -18528, 10, -4 }, { -54213, 10, -4 }, { -55534, 10, -4 }, { -505, 10, -3 }, { 666, 10, -3 }, { -2047, 10, -4 }, { 7212, 10, -4 }, { -46, 10, -3 }, { 10834, 10, -4 }, { 20312, 10, -4 }, { 24489, 10, -4 }, { 31462, 10, -4 }, { 36075, 10, -4 }, { 48921, 10, -4 }, { 44736, 10, -4 }, { 13214, 10, -4 }, { 60966, 10, -4 }, { 56726, 10, -4 }, { 79722, 10, -4 }, { 7368, 10, -3 }, { 69421, 10, -4 }, { 31724, 10, -4 } }, y { { -4571, 10, -4 }, { 11729, 10, -4 }, { 35885, 10, -4 }, { -51122, 10, -4 }, { -46168, 10, -4 }, { -3267, 10, -4 }, { 8047, 10, -4 }, { 4027, 10, -4 }, { 1695, 10, -3 }, { 16039, 10, -4 }, { -12196, 10, -4 }, { 15863, 10, -4 }, { -19346, 10, -4 }, { -2889, 10, -3 }, { 17225, 10, -4 }, { 25084, 10, -4 }, { -36218, 10, -4 }, { 16751, 10, -4 }, { 24454, 10, -4 }, { 15934, 10, -4 }, { -44821, 10, -4 }, { 23769, 10, -4 }, { 14841, 10, -4 }, { -9769, 10, -4 }, { 3833, 10, -4 }, { 7461, 10, -4 }, { 27298, 10, -4 }, { 25083, 10, -4 }, { 15177, 10, -4 }, { -19752, 10, -4 }, { -6427, 10, -4 }, { 20662, 10, -4 }, { -12002, 10, -4 }, { -25042, 10, -4 }, { -7362, 10, -4 }, { 17509, 10, -4 }, { -36245, 10, -4 }, { -23184, 10, -4 }, { 12518, 10, -4 }, { 29464, 10, -4 }, { -42649, 10, -4 }, { -28932, 10, -4 }, { 7817, 10, -4 }, { 13268, 10, -4 }, { 28421, 10, -4 }, { 3309, 10, -3 }, { 11554, 10, -4 }, { 7565, 10, -4 }, { 32142, 10, -4 }, { 32028, 10, -4 }, { 28177, 10, -4 }, { 20629, 10, -4 }, { 10517, 10, -4 }, { 6656, 10, -4 }, { -56748, 10, -4 } }, z { { -19872, 10, -4 }, { 16245, 10, -4 }, { 12927, 10, -4 }, { 13572, 10, -4 }, { -8329, 10, -4 }, { -3235, 10, -4 }, { 6153, 10, -4 }, { -14196, 10, -4 }, { 6673, 10, -4 }, { -7232, 10, -4 }, { -8692, 10, -4 }, { 1467, 10, -4 }, { 2218, 10, -4 }, { -2703, 10, -4 }, { 8559, 10, -4 }, { 3828, 10, -4 }, { 8603, 10, -4 }, { 3433, 10, -4 }, { -214, 10, -3 }, { -3286, 10, -4 }, { 3427, 10, -4 }, { -818, 10, -3 }, { -924, 10, -3 }, { 2298, 10, -4 }, { 16098, 10, -4 }, { -22266, 10, -4 }, { 9527, 10, -4 }, { -12956, 10, -4 }, { -6789, 10, -4 }, { -15278, 10, -4 }, { -14986, 10, -4 }, { -8271, 10, -4 }, { 8835, 10, -4 }, { 8466, 10, -4 }, { -12808, 10, -4 }, { 16224, 10, -4 }, { -9531, 10, -4 }, { -8622, 10, -4 }, { 18333, 10, -4 }, { -6039, 10, -4 }, { 13958, 10, -4 }, { 15607, 10, -4 }, { -2722, 10, -4 }, { 13538, 10, -4 }, { -12052, 10, -4 }, { 4289, 10, -4 }, { 6519, 10, -4 }, { -10114, 10, -4 }, { 2169, 10, -3 }, { -1291, 10, -4 }, { -17988, 10, -4 }, { -12754, 10, -4 }, { 485, 10, -4 }, { -16306, 10, -4 }, { 10285, 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 "0091B45200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 319597, 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 { 66031, 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 { "107951 10 18339651151838760302", "11315181 36 16916794027870427712", "12596602 18 12967142605528296628", "13941206 138 18335419127436279638", "14251740 79 18127692840696415545", "14251757 5 18121224448756388280", "14866123 147 18124607632417619107", "15322534 239 18412552024546645046", "15927050 60 18413113870276953943", "15961568 22 17907009574719694154", "16719943 64 18338237180455203970", "167882 2 18264763260494908365", "17627616 140 18338237055500212886", "17859628 97 18411423929383733472", "20609170 114 17328006086372208792", "21360443 120 18408046216836163486", "23466295 7 17832156291646209922", "23523788 1 17317085525365103979", "3383291 50 18197496444619602642", "4015057 19 17344907636251332112", "5265222 85 18264218074405436900", "5282940 2 18340481175690904655", "5385378 56 18339375062930724617", "57307002 29 18117567438643981796", "9709674 26 17695902615492866112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 1183, 10, -2 }, { 653, 10, -2 }, { 132, 10, -2 }, { 1499, 10, -2 }, { 1299, 10, -2 }, { 14, 10, -2 }, { -111, 10, -1 }, { 487, 10, -2 }, { 633, 10, -2 }, { -201, 10, -2 }, { -105, 10, -2 }, { -2, 10, -2 }, { -138, 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 { 863265, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2691, 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, 148, 117, 345, 107, 244, 157, 46, 118, 160, 197, 178, 111, 126, 271, 344, 122, 227, 113, 180, 145, 315, 171, 39, 190, 21, 209, 154, 192, 258, 185, 86, 136, 75, 348, 306, 182, 252, 206, 289, 321, 294, 311, 32, 245, 308, 246, 317, 147, 251, 2, 204, 337, 249, 202, 62, 362, 50, 232, 188, 67, 300, 223, 56, 377, 238, 259, 7, 172, 125, 291, 156, 262, 225, 155, 119, 219, 220, 121, 284, 285, 299, 366, 177, 23, 230, 175, 19, 132, 354, 84, 48, 115, 99, 240, 3, 339, 356, 307, 290, 150, 324, 98, 58, 212, 187, 371, 255, 70, 272, 208, 373, 341, 102, 347, 90, 326, 331, 166, 131, 195, 292, 332, 279, 14, 16, 278, 283, 89, 28, 319, 144, 71, 31, 312, 108, 134, 334, 286, 26, 176, 265, 152, 198, 368, 273, 73, 109, 51, 250, 143, 353, 93, 269, 196, 124, 69, 276, 78, 179, 301, 213, 231, 79, 350, 369, 297, 120, 257, 248, 100, 270, 27, 141, 287, 200, 360, 173, 114, 36, 129, 59, 22, 275, 268, 216, 277, 138, 57, 222, 35, 351, 303, 181, 5, 9, 94, 267, 239, 61, 167, 346, 318, 229, 42, 184, 235, 25, 91, 169, 133, 304, 82, 65, 329, 338, 215, 352, 264, 104, 358, 247, 295, 237, 274, 164, 260, 193, 33, 365, 158, 323, 189, 363, 162, 316, 376, 38, 110, 55, 357, 53, 370, 106, 128, 139, 96, 123, 361, 43, 97, 374, 87, 194, 309, 211, 54, 263, 224, 217, 328, 168, 47, 210, 364, 236, 130, 4, 201, 253, 322, 15, 146, 135, 95, 68, 205, 161, 66, 221, 140, 76, 52, 64, 314, 174, 83, 325, 24, 74, 226, 254, 214, 183, 12, 101, 163, 256, 243, 10, 80, 281, 37, 105, 349, 63, 359, 11, 261, 170, 40, 293, 333, 116, 191, 242, 20, 335, 137, 34, 342, 44, 13, 203, 207, 375, 153, 30, 343, 45, 367, 6, 142, 280, 228, 340, 88, 85, 41, 330, 17, 282, 327, 234, 8, 218, 18, 310, 60, 112, 186, 313, 266, 149, 288, 241, 199, 151, 298, 355, 336, 159, 49, 302, 233, 103, 320, 72, 165, 372, 29, 92, 296, 305, 77, 81, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.68", "12 -0.29", "15 -0.29", "16 0.42", "17 0.06", "2 -0.68", "21 0.66", "3 -0.68", "32 0.15", "35 0.4", "36 0.4", "39 0.15", "4 -0.65", "49 0.4", "5 -0.57", "55 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 21 anion", "4 11 13 14 17 hydrophobe", "4 18 19 20 22 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }