PC-Compounds ::= { { id { id cid 69859746 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 19, 12, 34, 13, 15, 37, 15, 16, 40, 16, 21, 29, 19, 26, 30, 12, 13, 15, 16, 31, 14, 17, 18, 21, 32, 22, 33, 20, 24, 25, 23, 23, 35, 36, 26, 38, 27, 39, 28, 28, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 16, below 31, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 2534, 10, -4 }, { -22091, 10, -4 }, { -204, 10, -2 }, { -28126, 10, -4 }, { -7551, 10, -4 }, { 10701, 10, -4 }, { -6846, 10, -4 }, { -10385, 10, -4 }, { 4884, 10, -4 }, { 43249, 10, -4 }, { -10724, 10, -4 }, { -9271, 10, -4 }, { -18279, 10, -4 }, { -23308, 10, -4 }, { -15029, 10, -4 }, { -2005, 10, -4 }, { -14379, 10, -4 }, { -36951, 10, -4 }, { 9067, 10, -4 }, { 22521, 10, -4 }, { -19093, 10, -4 }, { -41665, 10, -4 }, { -32736, 10, -4 }, { 26611, 10, -4 }, { 31071, 10, -4 }, { 39252, 10, -4 }, { 4371, 10, -3 }, { 47802, 10, -4 }, { 3427, 10, -4 }, { 34011, 10, -4 }, { -409, 10, -3 }, { -3863, 10, -4 }, { -44003, 10, -4 }, { -27269, 10, -4 }, { -52288, 10, -4 }, { -36467, 10, -4 }, { -30614, 10, -4 }, { 19816, 10, -4 }, { 28072, 10, -4 }, { 15478, 10, -4 }, { 50367, 10, -4 }, { 5766, 10, -3 }, { 8893, 10, -4 }, { 7356, 10, -4 }, { 5245, 10, -4 }, { 24932, 10, -4 }, { 31837, 10, -4 }, { 38849, 10, -4 } }, y { { 7522, 10, -4 }, { 33926, 10, -4 }, { 7942, 10, -4 }, { 13788, 10, -4 }, { 7247, 10, -4 }, { 32143, 10, -4 }, { 45914, 10, -4 }, { -41162, 10, -4 }, { 11611, 10, -4 }, { -13299, 10, -4 }, { 13192, 10, -4 }, { 28063, 10, -4 }, { 4275, 10, -4 }, { -9188, 10, -4 }, { 10946, 10, -4 }, { 36555, 10, -4 }, { -18983, 10, -4 }, { -12006, 10, -4 }, { 7434, 10, -4 }, { 1381, 10, -4 }, { -31599, 10, -4 }, { -24622, 10, -4 }, { -34419, 10, -4 }, { -3173, 10, -4 }, { 248, 10, -4 }, { -8859, 10, -4 }, { -5441, 10, -4 }, { -9991, 10, -4 }, { -37608, 10, -4 }, { -11835, 10, -4 }, { 29815, 10, -4 }, { -16462, 10, -4 }, { -4443, 10, -4 }, { 32481, 10, -4 }, { -26814, 10, -4 }, { -44227, 10, -4 }, { 12395, 10, -4 }, { -221, 10, -3 }, { 3734, 10, -4 }, { 37403, 10, -4 }, { -6325, 10, -4 }, { -14411, 10, -4 }, { -46371, 10, -4 }, { -35306, 10, -4 }, { -29523, 10, -4 }, { -17735, 10, -4 }, { -1296, 10, -4 }, { -15876, 10, -4 } }, z { { -377, 10, -4 }, { 5707, 10, -4 }, { 21567, 10, -4 }, { -16731, 10, -4 }, { -23464, 10, -4 }, { -824, 10, -3 }, { -12638, 10, -4 }, { -6101, 10, -4 }, { 22154, 10, -4 }, { -16541, 10, -4 }, { -51, 10, -4 }, { 3849, 10, -4 }, { 9997, 10, -4 }, { 6118, 10, -4 }, { -14493, 10, -4 }, { -6431, 10, -4 }, { 1771, 10, -4 }, { 6829, 10, -4 }, { 11467, 10, -4 }, { 9793, 10, -4 }, { -1863, 10, -4 }, { 3193, 10, -4 }, { -1151, 10, -4 }, { -274, 10, -3 }, { 20757, 10, -4 }, { -4313, 10, -4 }, { 19186, 10, -4 }, { 6651, 10, -4 }, { -6588, 10, -4 }, { -27318, 10, -4 }, { 13285, 10, -4 }, { 1524, 10, -4 }, { 10176, 10, -4 }, { -2396, 10, -4 }, { 374, 10, -3 }, { -3969, 10, -4 }, { -26116, 10, -4 }, { -11115, 10, -4 }, { 30604, 10, -4 }, { -15002, 10, -4 }, { 27721, 10, -4 }, { 549, 10, -3 }, { -10224, 10, -4 }, { 3374, 10, -4 }, { -13748, 10, -4 }, { -25685, 10, -4 }, { -2937, 10, -3 }, { -36272, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429F9A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1048489, 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 { 71198, 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 { "10165383 225 17693971516844867920", "10764073 3 16626343570353595147", "11578080 2 17243268755482671684", "12156800 1 14898133504545132586", "12173636 292 17903635185764245764", "12539773 59 17388574590239710444", "12553582 1 18335708281371664051", "12714826 92 18260820518776253691", "12788726 201 18041007214965681394", "13004483 165 18264190551837460979", "13149001 5 17683477979886142773", "13402501 40 17917159368202704342", "14910302 57 18270971128962783566", "14955137 171 18193299557587268539", "17974551 9 16414376467450574402", "1813 80 18263084473405434987", "20600515 1 18341612667539411811", "21330990 113 18340213994602699747", "21421861 104 17330000603731027195", "22907989 373 18187643548796901476", "23419403 2 17840555383376562553", "23559900 14 17842010071641064087", "23598288 3 17749954323857008952", "3027735 51 18126268749963527149", "3298306 158 17548696279598304294", "3493558 16 12712119184893261900", "463206 1 17829901180396940852", "508706 21 18124597479484300414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55869, 10, -2 }, { 723, 10, -2 }, { 513, 10, -2 }, { 207, 10, -2 }, { 505, 10, -2 }, { 208, 10, -2 }, { -42, 10, -2 }, { -636, 10, -2 }, { 96, 10, -2 }, { -366, 10, -2 }, { -198, 10, -2 }, { 167, 10, -2 }, { 29, 10, -2 }, { 64, 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 { 1203304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 170, 245, 130, 310, 315, 226, 144, 25, 126, 125, 265, 200, 101, 289, 258, 219, 295, 316, 84, 332, 238, 305, 97, 149, 312, 105, 53, 156, 292, 304, 3, 180, 232, 287, 270, 242, 117, 321, 145, 280, 285, 167, 50, 299, 135, 17, 54, 87, 185, 140, 318, 82, 56, 189, 322, 330, 231, 175, 83, 59, 44, 282, 151, 77, 127, 73, 286, 131, 284, 253, 294, 247, 155, 241, 206, 5, 169, 240, 237, 209, 298, 18, 24, 106, 29, 323, 158, 115, 68, 69, 221, 26, 116, 244, 179, 234, 174, 205, 214, 90, 230, 13, 257, 41, 256, 153, 235, 93, 52, 193, 281, 166, 100, 313, 102, 251, 239, 36, 267, 207, 201, 62, 49, 309, 191, 328, 33, 138, 269, 176, 252, 327, 306, 55, 291, 279, 32, 172, 217, 108, 146, 314, 335, 161, 94, 262, 111, 120, 162, 334, 21, 236, 271, 233, 303, 34, 254, 278, 288, 276, 104, 215, 27, 31, 264, 324, 178, 60, 326, 255, 139, 152, 213, 141, 124, 107, 224, 222, 23, 320, 43, 211, 143, 243, 63, 159, 187, 119, 220, 283, 317, 80, 66, 67, 46, 99, 134, 260, 173, 223, 123, 293, 307, 183, 301, 42, 227, 71, 218, 212, 51, 15, 110, 272, 250, 188, 103, 202, 300, 273, 325, 136, 331, 39, 114, 195, 89, 168, 16, 308, 61, 192, 261, 79, 142, 181, 38, 37, 198, 137, 154, 70, 28, 86, 30, 249, 85, 8, 290, 194, 75, 190, 78, 311, 266, 268, 297, 81, 225, 96, 47, 121, 6, 109, 129, 203, 9, 296, 199, 19, 122, 98, 22, 65, 112, 48, 147, 12, 248, 88, 95, 113, 229, 163, 329, 7, 14, 263, 132, 40, 171, 277, 76, 165, 182, 10, 2, 64, 72, 275, 302, 197, 45, 20, 35, 186, 333, 210, 148, 58, 184, 133, 128, 196, 160, 164, 177, 259, 204, 4, 216, 208, 57, 150, 11, 118, 274, 74, 91, 319, 92, 157, 228, 246 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.43", "10 -0.36", "11 0.4", "12 0.34", "13 0.42", "14 0.09", "15 0.66", "16 0.66", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.68", "20 0.09", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "39 0.15", "4 -0.65", "40 0.5", "41 0.15", "42 0.15", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.57" } }, { 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 { 1, 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 { "14", "1 10 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 4 5 15 anion", "3 6 7 16 anion", "6 14 17 18 21 22 23 rings", "6 20 24 25 26 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }