PC-Compounds ::= { { id { id cid 59906685 }, 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 }, element { s, f, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 13, 22, 6, 13, 31, 9, 13, 32, 6, 7, 23, 24, 25, 26, 11, 12, 9, 10, 27, 28, 29, 30, 17, 18, 15, 33, 16, 34, 15, 16, 19, 35, 36, 20, 37, 21, 38, 39, 40, 41, 22, 42, 22, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { -33226, 10, -4 }, { 57143, 10, -4 }, { -2153, 10, -3 }, { -7491, 10, -4 }, { -38817, 10, -4 }, { -3394, 10, -3 }, { -29064, 10, -4 }, { 9898, 10, -4 }, { 4798, 10, -4 }, { 22541, 10, -4 }, { -19212, 10, -4 }, { -29918, 10, -4 }, { -20373, 10, -4 }, { -11068, 10, -4 }, { -10216, 10, -4 }, { -20921, 10, -4 }, { 34977, 10, -4 }, { 21796, 10, -4 }, { -145, 10, -3 }, { 46667, 10, -4 }, { 33485, 10, -4 }, { 45921, 10, -4 }, { -48444, 10, -4 }, { -40818, 10, -4 }, { -41677, 10, -4 }, { -31938, 10, -4 }, { 2202, 10, -4 }, { 11625, 10, -4 }, { 3617, 10, -4 }, { 12182, 10, -4 }, { -13122, 10, -4 }, { -6535, 10, -4 }, { -18537, 10, -4 }, { -37538, 10, -4 }, { -2584, 10, -4 }, { -21678, 10, -4 }, { 35684, 10, -4 }, { 12172, 10, -4 }, { 1235, 10, -4 }, { -577, 10, -3 }, { 7665, 10, -4 }, { 5635, 10, -3 }, { 32907, 10, -4 } }, y { { 37499, 10, -4 }, { -10022, 10, -4 }, { 16728, 10, -4 }, { 32608, 10, -4 }, { 94, 10, -4 }, { 10352, 10, -4 }, { -11232, 10, -4 }, { 16082, 10, -4 }, { 26133, 10, -4 }, { 9094, 10, -4 }, { -10232, 10, -4 }, { -2271, 10, -3 }, { 2837, 10, -3 }, { -32191, 10, -4 }, { -20712, 10, -4 }, { -33189, 10, -4 }, { 14547, 10, -4 }, { -2817, 10, -4 }, { -43396, 10, -4 }, { 8091, 10, -4 }, { -9275, 10, -4 }, { -3821, 10, -4 }, { -3999, 10, -4 }, { 4926, 10, -4 }, { 17878, 10, -4 }, { 5471, 10, -4 }, { 8598, 10, -4 }, { 21137, 10, -4 }, { 21597, 10, -4 }, { 34153, 10, -4 }, { 11722, 10, -4 }, { 41108, 10, -4 }, { -1399, 10, -4 }, { -23596, 10, -4 }, { -19818, 10, -4 }, { -42069, 10, -4 }, { 23831, 10, -4 }, { -713, 10, -3 }, { -44345, 10, -4 }, { -52977, 10, -4 }, { -41645, 10, -4 }, { 12336, 10, -4 }, { -18542, 10, -4 } }, z { { -5189, 10, -4 }, { 8159, 10, -4 }, { 8053, 10, -4 }, { -1988, 10, -4 }, { 1858, 10, -4 }, { 1206, 10, -3 }, { -222, 10, -4 }, { -8129, 10, -4 }, { 2169, 10, -4 }, { -3769, 10, -4 }, { -10047, 10, -4 }, { 7658, 10, -4 }, { 66, 10, -3 }, { -4111, 10, -4 }, { -11992, 10, -4 }, { 5712, 10, -4 }, { -6962, 10, -4 }, { 3453, 10, -4 }, { -6199, 10, -4 }, { -2936, 10, -4 }, { 7478, 10, -4 }, { 4284, 10, -4 }, { 5173, 10, -4 }, { -7787, 10, -4 }, { 13843, 10, -4 }, { 2167, 10, -3 }, { -10226, 10, -4 }, { -17723, 10, -4 }, { 12058, 10, -4 }, { 3384, 10, -4 }, { 10644, 10, -4 }, { -7462, 10, -4 }, { -16337, 10, -4 }, { 15355, 10, -4 }, { -19678, 10, -4 }, { 11932, 10, -4 }, { -12567, 10, -4 }, { 606, 10, -3 }, { -16776, 10, -4 }, { -3116, 10, -4 }, { -396, 10, -4 }, { -5415, 10, -4 }, { 13111, 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 "03921A7D00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 452372, 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 { 25413, 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 { "10483366 6 18339903993138680527", "11014199 57 17907579482028959462", "11370993 70 18195242213585324253", "12553582 1 18195806495110216518", "12633257 1 18060153053995833033", "138480 1 16608852337357429885", "14081887 123 18126268969007236488", "14251751 93 18336546006242101664", "14251757 5 18267325238583041694", "14647877 51 17765437548126982062", "15006816 218 17979075977217724069", "16719943 64 18337387136847797895", "16728300 4 17896591804703083219", "20261772 1 18411149025691330456", "20291156 8 18193840580977651952", "20621476 13 17689432685532027645", "20775438 99 16545193388959507847", "21344244 246 18049990105565935869", "23728640 28 18411983559364293355", "238918 7 18129945572650289150", "3027735 51 18340474566221468253", "338550 245 18263651658808546390", "532947 4 17617657653240344349", "602551 16 18342457024346283016", "6438718 38 17988926694868884526", "7097593 13 17690850381438407567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43936, 10, -2 }, { 875, 10, -2 }, { 542, 10, -2 }, { 103, 10, -2 }, { 1128, 10, -2 }, { 12, 10, -1 }, { 2, 10, -2 }, { -98, 10, -2 }, { -19, 10, -1 }, { -542, 10, -2 }, { 85, 10, -2 }, { -2, 10, -1 }, { 19, 10, -2 }, { -46, 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 { 900753, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2572, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 251, 117, 308, 69, 151, 337, 346, 332, 116, 106, 135, 113, 94, 226, 83, 197, 112, 287, 243, 311, 52, 345, 265, 78, 115, 365, 223, 75, 132, 338, 215, 22, 267, 59, 47, 54, 349, 351, 209, 10, 182, 279, 242, 227, 67, 325, 206, 288, 176, 292, 312, 324, 247, 204, 249, 341, 163, 269, 305, 237, 333, 210, 200, 241, 284, 39, 118, 246, 63, 352, 161, 371, 177, 225, 21, 301, 344, 335, 307, 80, 319, 244, 350, 185, 154, 326, 12, 252, 136, 156, 91, 17, 183, 245, 310, 328, 191, 93, 224, 110, 28, 144, 296, 282, 159, 255, 354, 329, 23, 213, 8, 40, 150, 313, 11, 286, 293, 58, 14, 290, 85, 125, 36, 366, 298, 202, 214, 233, 303, 98, 254, 317, 130, 323, 29, 369, 153, 128, 262, 44, 291, 368, 66, 24, 266, 4, 322, 9, 327, 320, 119, 31, 289, 124, 330, 187, 102, 15, 101, 109, 70, 299, 208, 160, 321, 51, 30, 140, 146, 57, 314, 88, 142, 193, 120, 79, 363, 258, 164, 111, 92, 32, 238, 353, 76, 304, 104, 123, 230, 74, 172, 294, 250, 48, 295, 278, 45, 211, 231, 168, 73, 261, 126, 50, 1, 137, 16, 235, 220, 318, 257, 222, 84, 195, 152, 27, 158, 357, 178, 316, 134, 277, 90, 216, 229, 49, 2, 217, 370, 340, 364, 361, 18, 72, 60, 184, 239, 358, 96, 71, 300, 13, 167, 339, 173, 19, 372, 194, 103, 240, 268, 89, 108, 43, 274, 97, 309, 343, 199, 139, 190, 148, 280, 218, 189, 171, 6, 270, 64, 272, 180, 362, 205, 276, 38, 188, 162, 302, 348, 359, 181, 138, 127, 26, 145, 61, 25, 285, 114, 82, 275, 273, 315, 62, 34, 175, 297, 7, 121, 356, 253, 95, 170, 336, 367, 155, 263, 100, 264, 360, 157, 342, 147, 334, 3, 232, 169, 260, 55, 81, 212, 234, 41, 35, 355, 37, 256, 107, 259, 77, 174, 165, 68, 42, 201, 221, 281, 228, 196, 141, 248, 149, 143, 53, 131, 20, 65, 129, 56, 105, 192, 283, 198, 179, 33, 306, 99, 203, 122, 87, 271, 347, 86, 133, 331, 219, 46, 236, 166, 207, 186 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.38", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.5", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "3 -0.73", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.73", "42 0.15", "43 0.15", "5 0.14", "6 0.3", "7 -0.14", "8 0.14", "9 0.3" } }, { 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 { 8, 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 { "5", "1 1 acceptor", "1 3 donor", "1 4 donor", "6 10 17 18 20 21 22 rings", "6 7 11 12 14 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }