PC-Compounds ::= { { id { id cid 89862 }, 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 { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 21 }, aid2 { 14, 21, 12, 14, 19, 39, 19, 8, 12, 25, 13, 33, 34, 9, 14, 22, 10, 23, 24, 15, 16, 12, 13, 26, 27, 19, 28, 17, 29, 18, 30, 20, 31, 20, 32, 35, 36, 37, 38 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 11, bottom 19, below 28, parity clockwise, 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 }, conformers { { x { { -32289, 10, -4 }, { 1816, 10, -3 }, { -21685, 10, -4 }, { 29596, 10, -4 }, { 49605, 10, -4 }, { 2354, 10, -4 }, { 41128, 10, -4 }, { -9258, 10, -4 }, { -11798, 10, -4 }, { -15183, 10, -4 }, { 25656, 10, -4 }, { 15166, 10, -4 }, { 31028, 10, -4 }, { -2161, 10, -3 }, { -4962, 10, -4 }, { -28432, 10, -4 }, { -8083, 10, -4 }, { -31552, 10, -4 }, { 37917, 10, -4 }, { -21376, 10, -4 }, { -44384, 10, -4 }, { -7115, 10, -4 }, { -19899, 10, -4 }, { -2971, 10, -4 }, { 983, 10, -4 }, { 33715, 10, -4 }, { 21354, 10, -4 }, { 23013, 10, -4 }, { 5396, 10, -4 }, { -36457, 10, -4 }, { -16, 10, -3 }, { -41905, 10, -4 }, { 36976, 10, -4 }, { 44076, 10, -4 }, { -23806, 10, -4 }, { -4769, 10, -3 }, { -52076, 10, -4 }, { -42906, 10, -4 }, { 34087, 10, -4 } }, y { { 20691, 10, -4 }, { 20498, 10, -4 }, { 17743, 10, -4 }, { -9267, 10, -4 }, { -1151, 10, -4 }, { 11918, 10, -4 }, { -468, 10, -3 }, { 14082, 10, -4 }, { 2104, 10, -4 }, { -10795, 10, -4 }, { 12193, 10, -4 }, { 1535, 10, -3 }, { -2073, 10, -4 }, { 17725, 10, -4 }, { -194, 10, -2 }, { -13737, 10, -4 }, { -31299, 10, -4 }, { -25637, 10, -4 }, { -3895, 10, -4 }, { -34417, 10, -4 }, { 24046, 10, -4 }, { 22852, 10, -4 }, { 4465, 10, -4 }, { 422, 10, -4 }, { 752, 10, -3 }, { 19564, 10, -4 }, { 13725, 10, -4 }, { -9464, 10, -4 }, { -1712, 10, -3 }, { -7033, 10, -4 }, { -38141, 10, -4 }, { -28075, 10, -4 }, { -3455, 10, -4 }, { -14427, 10, -4 }, { -43685, 10, -4 }, { 15637, 10, -4 }, { 26138, 10, -4 }, { 32996, 10, -4 }, { -10519, 10, -4 } }, z { { -4514, 10, -4 }, { -11139, 10, -4 }, { 15678, 10, -4 }, { -1403, 10, -3 }, { -7125, 10, -4 }, { 3591, 10, -4 }, { 18997, 10, -4 }, { -472, 10, -3 }, { -13993, 10, -4 }, { -6867, 10, -4 }, { 10108, 10, -4 }, { -388, 10, -4 }, { 8705, 10, -4 }, { 341, 10, -3 }, { -3228, 10, -4 }, { -4121, 10, -4 }, { 3348, 10, -4 }, { 2457, 10, -4 }, { -4721, 10, -4 }, { 6191, 10, -4 }, { 2361, 10, -4 }, { -1097, 10, -3 }, { -21024, 10, -4 }, { -20318, 10, -4 }, { 12648, 10, -4 }, { 8981, 10, -4 }, { 20085, 10, -4 }, { 971, 10, -3 }, { -5463, 10, -4 }, { -7043, 10, -4 }, { 6239, 10, -4 }, { 4655, 10, -4 }, { 28226, 10, -4 }, { 18491, 10, -4 }, { 11305, 10, -4 }, { 8532, 10, -4 }, { -5121, 10, -4 }, { 8479, 10, -4 }, { -2266, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00015F0600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 410413, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "116883 192 18267307710299585038", "12422481 6 18125191357950557227", "12506688 2 17758954118540587115", "12553582 1 17690840485564836127", "12592029 89 18192994820840549753", "12788726 201 18265900344148183459", "13140716 1 18411410722175026200", "13726171 33 18267887110743050156", "14178342 30 18263624282407245152", "14223421 5 18125999609938147184", "14866123 147 18410294692456685115", "16752209 62 18410846694432453927", "19591789 44 17906173953780552207", "20681677 155 18410857634062361912", "20871999 31 18408891754468767430", "21634736 98 18043248157508198274", "23184049 29 18264762345402805286", "23558518 356 18189619512889271833", "23559900 14 18270397338158609140", "4340502 62 18199472074374281289", "58807428 26 18266739087205880457", "81228 2 18195799885477489529", "9709674 26 18199740496216852972", "9981440 41 16481012562567018129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39286, 10, -2 }, { 766, 10, -2 }, { 373, 10, -2 }, { 127, 10, -2 }, { 614, 10, -2 }, { 16, 10, -1 }, { -14, 10, -2 }, { -79, 10, -2 }, { -73, 10, -2 }, { -481, 10, -2 }, { -61, 10, -2 }, { 82, 10, -2 }, { -11, 10, -2 }, { -4, 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 { 802377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2258, 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, 32, 88, 216, 315, 260, 301, 113, 137, 343, 107, 11, 292, 125, 278, 246, 357, 207, 58, 358, 66, 261, 50, 129, 282, 52, 21, 317, 79, 162, 370, 149, 327, 178, 273, 132, 340, 84, 119, 308, 264, 224, 82, 126, 275, 347, 344, 86, 168, 237, 363, 280, 360, 334, 284, 369, 76, 325, 257, 55, 212, 161, 330, 40, 24, 196, 349, 329, 42, 225, 320, 103, 44, 166, 101, 54, 364, 300, 198, 285, 70, 190, 208, 331, 351, 243, 165, 172, 75, 171, 232, 138, 313, 90, 252, 85, 81, 286, 250, 128, 67, 271, 78, 152, 53, 176, 263, 305, 112, 356, 158, 94, 109, 239, 371, 267, 254, 353, 47, 46, 319, 160, 64, 219, 93, 339, 14, 290, 142, 203, 20, 291, 102, 276, 274, 12, 314, 35, 361, 60, 256, 2, 222, 199, 159, 111, 352, 188, 337, 359, 187, 355, 350, 346, 124, 240, 242, 367, 215, 170, 268, 338, 59, 151, 362, 97, 336, 223, 68, 192, 312, 63, 270, 31, 303, 91, 288, 259, 130, 354, 38, 92, 29, 141, 217, 342, 108, 177, 48, 265, 262, 299, 98, 204, 218, 365, 157, 323, 183, 77, 238, 341, 209, 184, 83, 69, 241, 324, 221, 298, 289, 65, 163, 73, 281, 255, 140, 16, 17, 33, 3, 227, 279, 248, 249, 104, 154, 148, 27, 335, 175, 251, 36, 45, 205, 201, 74, 236, 105, 115, 135, 99, 18, 194, 304, 310, 311, 200, 96, 41, 145, 309, 89, 211, 25, 295, 26, 156, 214, 253, 127, 10, 19, 173, 43, 297, 206, 197, 210, 296, 153, 174, 245, 56, 229, 118, 164, 5, 302, 230, 146, 136, 9, 287, 37, 106, 8, 30, 322, 139, 189, 332, 143, 193, 228, 318, 150, 326, 368, 147, 231, 366, 71, 283, 120, 220, 114, 34, 186, 244, 6, 121, 39, 258, 51, 7, 15, 306, 72, 235, 345, 213, 316, 269, 133, 167, 100, 185, 226, 22, 266, 307, 144, 277, 110, 294, 61, 333, 80, 28, 247, 191, 328, 180, 181, 155, 202, 195, 131, 116, 169, 95, 123, 57, 293, 348, 321, 122, 134, 179, 4, 233, 87, 117, 23, 234, 182, 272, 49, 13, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.43", "10 -0.14", "11 0.06", "12 0.57", "13 0.33", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.57", "20 -0.15", "21 0.28", "25 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.36", "34 0.36", "35 0.15", "39 0.5", "4 -0.65", "5 -0.57", "6 -0.73", "7 -0.99", "8 0.36", "9 0.14" } }, { 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 { 9, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 4 5 19 anion", "6 10 15 16 17 18 20 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }