PC-Compounds ::= { { id { id cid 58014055 }, 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 }, element { cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 19, 20 }, aid2 { 11, 15, 16, 5, 6, 7, 17, 10, 19, 18, 10, 11, 12, 16, 13, 14, 21, 15, 22, 15, 23, 24, 18, 25, 20, 26 }, order { single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, double, single, triple, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 17, parity any, type tetrahedral }, planar { left 10, ltop 5, lbottom 9, right 16, rtop 3, rbottom 24, parity same, 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 }, conformers { { x { { -13927, 10, -4 }, { -48809, 10, -4 }, { 10441, 10, -4 }, { 16539, 10, -4 }, { 8698, 10, -4 }, { 29993, 10, -4 }, { 8695, 10, -4 }, { 16049, 10, -4 }, { -13744, 10, -4 }, { -2258, 10, -4 }, { -19658, 10, -4 }, { -18667, 10, -4 }, { -30497, 10, -4 }, { -29507, 10, -4 }, { -35422, 10, -4 }, { -2702, 10, -4 }, { 21771, 10, -4 }, { 18767, 10, -4 }, { 38352, 10, -4 }, { 45887, 10, -4 }, { -14177, 10, -4 }, { -35126, 10, -4 }, { -3323, 10, -3 }, { -11339, 10, -4 }, { 27464, 10, -4 }, { 5257, 10, -3 } }, y { { 11437, 10, -4 }, { -21325, 10, -4 }, { 38057, 10, -4 }, { -1579, 10, -4 }, { 12534, 10, -4 }, { 141, 10, -3 }, { -13089, 10, -4 }, { -20555, 10, -4 }, { 6943, 10, -4 }, { 16102, 10, -4 }, { 424, 10, -3 }, { 899, 10, -4 }, { -4507, 10, -4 }, { -7846, 10, -4 }, { -10549, 10, -4 }, { 27163, 10, -4 }, { -1321, 10, -4 }, { -11416, 10, -4 }, { -8724, 10, -4 }, { -17875, 10, -4 }, { 2801, 10, -4 }, { -6635, 10, -4 }, { -12493, 10, -4 }, { 30335, 10, -4 }, { 6943, 10, -4 }, { -25999, 10, -4 } }, z { { -26303, 10, -4 }, { -1806, 10, -4 }, { 11334, 10, -4 }, { -2942, 10, -4 }, { -5062, 10, -4 }, { -11635, 10, -4 }, { -8751, 10, -4 }, { 28218, 10, -4 }, { 681, 10, -4 }, { 2063, 10, -4 }, { -11661, 10, -4 }, { 12248, 10, -4 }, { -12433, 10, -4 }, { 11476, 10, -4 }, { -865, 10, -4 }, { 9613, 10, -4 }, { 13745, 10, -4 }, { 21336, 10, -4 }, { -13695, 10, -4 }, { -15562, 10, -4 }, { 21969, 10, -4 }, { -22046, 10, -4 }, { 2057, 10, -3 }, { 15316, 10, -4 }, { 17847, 10, -4 }, { -17215, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0375396700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 342693, 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 { 10148, 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 { "10756046 5 16661479597963820142", "11578080 2 17969761077637096805", "12251169 10 14405183962836708447", "12633257 1 14189576351327639575", "12707595 3 18411409639953576087", "12788726 201 18120376454207968865", "14787075 74 18190750919566634628", "15209289 33 17346606248492813654", "16945 1 17983589785824393929", "1813 80 18131350821345253696", "19784866 135 17916595223772997310", "20600515 1 18127105520903846288", "20645477 70 18125149683687392599", "23419403 2 17614317719151237936", "23559900 14 18131069376934408987", "23622692 88 14692574299198804863", "3472631 163 12324239507661044935", "4340502 62 17623284284195066779", "7097593 13 14692563312925689046", "7970288 3 18272096006304030519", "81228 2 17698702736712217057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39757, 10, -2 }, { 711, 10, -2 }, { 297, 10, -2 }, { 235, 10, -2 }, { 101, 10, -2 }, { 321, 10, -2 }, { -47, 10, -2 }, { -709, 10, -2 }, { 166, 10, -2 }, { -125, 10, -2 }, { -63, 10, -2 }, { -96, 10, -2 }, { -74, 10, -2 }, { 85, 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 { 782508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2385, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 353, 316, 313, 335, 236, 306, 362, 66, 222, 191, 125, 280, 325, 370, 249, 88, 322, 395, 224, 208, 357, 151, 68, 211, 380, 372, 177, 318, 247, 226, 262, 50, 183, 292, 401, 142, 373, 42, 140, 359, 382, 255, 358, 307, 315, 79, 368, 400, 159, 379, 310, 86, 385, 355, 108, 131, 33, 348, 334, 96, 284, 260, 399, 351, 354, 388, 110, 367, 223, 47, 105, 252, 182, 317, 56, 160, 237, 391, 22, 148, 227, 21, 250, 144, 201, 179, 136, 39, 233, 275, 103, 289, 187, 386, 360, 319, 270, 363, 37, 393, 361, 314, 85, 374, 293, 102, 122, 328, 343, 268, 217, 320, 34, 166, 261, 326, 248, 192, 75, 389, 350, 205, 296, 41, 139, 200, 364, 240, 124, 294, 397, 141, 64, 347, 376, 338, 210, 220, 69, 273, 278, 283, 63, 118, 169, 126, 302, 291, 245, 403, 129, 134, 36, 258, 265, 304, 244, 123, 232, 132, 378, 190, 143, 254, 300, 196, 207, 377, 149, 332, 104, 274, 146, 57, 321, 167, 246, 272, 181, 390, 221, 383, 345, 387, 309, 266, 228, 180, 365, 402, 176, 381, 106, 366, 154, 339, 16, 276, 43, 234, 231, 38, 87, 238, 107, 288, 162, 194, 164, 214, 168, 333, 267, 282, 346, 28, 170, 127, 80, 206, 279, 137, 76, 243, 95, 91, 311, 115, 340, 101, 175, 171, 285, 235, 329, 218, 116, 301, 241, 74, 330, 155, 297, 198, 45, 195, 277, 111, 253, 331, 342, 398, 186, 384, 113, 229, 308, 15, 67, 55, 344, 257, 290, 120, 174, 112, 147, 158, 7, 44, 23, 165, 172, 161, 93, 128, 188, 305, 197, 152, 303, 84, 119, 287, 230, 153, 323, 97, 392, 135, 109, 396, 394, 133, 298, 213, 65, 54, 184, 295, 99, 371, 251, 327, 20, 375, 299, 114, 94, 202, 100, 138, 336, 30, 324, 9, 60, 286, 58, 145, 163, 26, 369, 212, 10, 72, 46, 349, 352, 130, 150, 269, 62, 209, 239, 35, 312, 49, 83, 341, 337, 77, 11, 32, 70, 242, 157, 189, 204, 90, 271, 61, 40, 256, 52, 31, 59, 3, 81, 219, 14, 281, 48, 216, 6, 263, 173, 178, 71, 215, 185, 121, 92, 2, 264, 5, 24, 117, 17, 51, 78, 13, 8, 18, 203, 29, 4, 259, 98, 12, 356, 193, 19, 73, 25, 53, 225, 89, 82, 199, 27, 156 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 0.05", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.01", "17 -0.23", "18 0.42", "19 0.04", "2 -0.18", "20 -0.18", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.18", "3 -0.14", "4 1.39", "5 -0.35", "6 -0.31", "7 -0.7", "8 -0.49", "9 0.03" } }, { 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 { 5, 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 { "2", "1 7 acceptor", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }