PC-Compounds ::= { { id { id cid 23724709 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 38, 12, 15, 19, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 14, 37, 15, 39, 40, 17, 18, 41, 42, 20, 43, 44, 45, 46, 21, 48, 21, 47, 49 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 36, right 13, rtop 14, rbottom 37, parity same, type planar }, planar { left 14, ltop 13, lbottom 39, right 15, rtop 40, rbottom 3, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 43, right 20, rtop 21, rbottom 47, parity same, type planar }, planar { left 19, ltop 3, lbottom 48, right 21, rtop 49, rbottom 20, 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 }, conformers { { x { { 8435, 10, -3 }, { 75837, 10, -4 }, { -37909, 10, -4 }, { 36527, 10, -4 }, { 26252, 10, -4 }, { 46893, 10, -4 }, { 15783, 10, -4 }, { 56538, 10, -4 }, { 6072, 10, -4 }, { 66799, 10, -4 }, { -3734, 10, -4 }, { 75933, 10, -4 }, { -15945, 10, -4 }, { -20976, 10, -4 }, { -33149, 10, -4 }, { -68191, 10, -4 }, { -74995, 10, -4 }, { -6039, 10, -3 }, { -50375, 10, -4 }, { -69323, 10, -4 }, { -55998, 10, -4 }, { 41794, 10, -4 }, { 31142, 10, -4 }, { 21158, 10, -4 }, { 31543, 10, -4 }, { 41663, 10, -4 }, { 52616, 10, -4 }, { 1018, 10, -3 }, { 20912, 10, -4 }, { 61762, 10, -4 }, { 50807, 10, -4 }, { 1222, 10, -4 }, { 11848, 10, -4 }, { 73033, 10, -4 }, { 61565, 10, -4 }, { -583, 10, -4 }, { -22394, 10, -4 }, { 90235, 10, -4 }, { -14716, 10, -4 }, { -40001, 10, -4 }, { -75967, 10, -4 }, { -61782, 10, -4 }, { -85009, 10, -4 }, { -56015, 10, -4 }, { -5223, 10, -3 }, { -66877, 10, -4 }, { -74944, 10, -4 }, { -5564, 10, -3 }, { -50063, 10, -4 } }, y { { -2995, 10, -3 }, { -23012, 10, -4 }, { 692, 10, -3 }, { 9844, 10, -4 }, { 17569, 10, -4 }, { 1841, 10, -4 }, { 24859, 10, -4 }, { -6116, 10, -4 }, { 33226, 10, -4 }, { -13988, 10, -4 }, { 4093, 10, -3 }, { -22512, 10, -4 }, { 36392, 10, -4 }, { 23557, 10, -4 }, { 19074, 10, -4 }, { -34098, 10, -4 }, { -23702, 10, -4 }, { -43941, 10, -4 }, { 3387, 10, -4 }, { -12039, 10, -4 }, { -8241, 10, -4 }, { 16911, 10, -4 }, { 2942, 10, -4 }, { 10617, 10, -4 }, { 24833, 10, -4 }, { -5064, 10, -4 }, { 8723, 10, -4 }, { 17485, 10, -4 }, { 31382, 10, -4 }, { 719, 10, -4 }, { -13024, 10, -4 }, { 27024, 10, -4 }, { 40584, 10, -4 }, { -7052, 10, -4 }, { -2064, 10, -3 }, { 5063, 10, -3 }, { 42597, 10, -4 }, { -35584, 10, -4 }, { 17022, 10, -4 }, { 2491, 10, -3 }, { -39575, 10, -4 }, { -29795, 10, -4 }, { -25926, 10, -4 }, { -51762, 10, -4 }, { -39, 10, -1 }, { -48799, 10, -4 }, { -5092, 10, -4 }, { 10653, 10, -4 }, { -1504, 10, -3 } }, z { { -5097, 10, -4 }, { 14774, 10, -4 }, { -569, 10, -4 }, { 1291, 10, -4 }, { -7047, 10, -4 }, { -6663, 10, -4 }, { 1441, 10, -4 }, { 2196, 10, -4 }, { -6958, 10, -4 }, { -5976, 10, -4 }, { 1421, 10, -4 }, { 2554, 10, -4 }, { 4616, 10, -4 }, { 315, 10, -4 }, { 3522, 10, -4 }, { -7937, 10, -4 }, { 483, 10, -4 }, { 636, 10, -4 }, { 3259, 10, -4 }, { 3908, 10, -4 }, { -17, 10, -3 }, { 7829, 10, -4 }, { 7911, 10, -4 }, { -13832, 10, -4 }, { -13336, 10, -4 }, { -13394, 10, -4 }, { -13003, 10, -4 }, { 7324, 10, -4 }, { 8626, 10, -4 }, { 9005, 10, -4 }, { 8507, 10, -4 }, { -14563, 10, -4 }, { -12715, 10, -4 }, { -11728, 10, -4 }, { -12939, 10, -4 }, { 5172, 10, -4 }, { 10779, 10, -4 }, { 367, 10, -4 }, { -5661, 10, -4 }, { 9531, 10, -4 }, { -13408, 10, -4 }, { -15693, 10, -4 }, { 4073, 10, -4 }, { -5654, 10, -4 }, { 6011, 10, -4 }, { 8006, 10, -4 }, { 1009, 10, -3 }, { 9309, 10, -4 }, { -6186, 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 "016A02A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 178769, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2543, 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 { "10669705 251 18130514041874251398", "11273773 46 18408599250475340525", "11463208 1 17683533110714888051", "11761917 116 18410863157653997406", "11963148 33 18190176781398058890", "12174731 88 18200590423533348391", "12645989 146 18410299128814743971", "14344974 204 18268713818922660550", "14428016 167 18410291432555128803", "14671636 106 18411421679717454710", "14931854 50 17531242855304475561", "15019793 15 17977667503218993862", "15152005 1 18411982489754913471", "15152005 304 18339936985907635135", "19438510 23 11240002256467751797", "20621476 66 10159686998433587056", "21585483 132 18186794756528958538", "23569943 247 18338803429329092395", "2748736 6 9078843939677422717", "393628 194 9727625103536615595", "406291 66 18409730668381332555", "5718773 13 18410855468739468229", "6327066 14 9007055755605171873", "6712543 237 16128660751832509397", "7970288 3 18411419531542931005", "96874 4 18408323297781788012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 2758, 10, -2 }, { 64, 10, -1 }, { 85, 10, -2 }, { 1681, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { -4709, 10, -2 }, { 111, 10, -2 }, { -323, 10, -2 }, { -3, 10, -2 }, { 68, 10, -2 }, { -2, 10, -1 }, { -172, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78341, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2547, 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, 268, 212, 165, 259, 5, 386, 50, 133, 383, 308, 29, 380, 207, 267, 238, 176, 59, 423, 200, 179, 314, 156, 107, 143, 193, 276, 56, 153, 210, 424, 6, 341, 220, 221, 262, 15, 138, 320, 127, 233, 294, 339, 387, 147, 125, 144, 231, 73, 416, 33, 348, 8, 311, 381, 184, 254, 114, 232, 71, 161, 164, 196, 152, 65, 224, 76, 319, 335, 228, 419, 172, 234, 392, 123, 351, 365, 290, 408, 111, 384, 398, 337, 168, 250, 371, 91, 208, 137, 353, 359, 204, 51, 110, 211, 89, 21, 284, 247, 301, 399, 382, 218, 181, 102, 90, 13, 129, 38, 286, 297, 186, 219, 187, 302, 148, 393, 230, 119, 103, 222, 266, 372, 304, 283, 409, 350, 357, 11, 370, 37, 291, 206, 411, 146, 415, 288, 379, 26, 66, 190, 345, 180, 86, 226, 100, 54, 209, 173, 316, 177, 391, 10, 360, 287, 202, 40, 157, 330, 3, 340, 315, 57, 162, 331, 101, 245, 277, 139, 346, 22, 61, 347, 251, 140, 410, 363, 17, 333, 43, 255, 192, 117, 329, 62, 191, 216, 109, 275, 376, 407, 122, 413, 39, 243, 362, 356, 121, 307, 324, 417, 300, 167, 374, 27, 85, 366, 418, 377, 296, 171, 87, 223, 368, 49, 306, 88, 400, 395, 134, 94, 188, 361, 412, 25, 93, 4, 149, 41, 75, 388, 270, 263, 142, 282, 344, 23, 325, 317, 328, 55, 16, 256, 195, 343, 155, 132, 272, 12, 130, 310, 150, 235, 334, 322, 295, 135, 332, 159, 2, 420, 64, 281, 229, 285, 205, 28, 342, 406, 260, 327, 355, 69, 77, 265, 108, 321, 336, 414, 278, 53, 240, 313, 293, 131, 84, 422, 390, 124, 44, 106, 166, 118, 326, 421, 201, 158, 178, 82, 63, 274, 35, 244, 242, 7, 227, 169, 36, 170, 112, 47, 299, 120, 394, 183, 352, 236, 213, 58, 31, 70, 269, 83, 271, 389, 375, 312, 289, 239, 126, 113, 154, 34, 203, 253, 401, 405, 136, 354, 116, 264, 174, 338, 163, 199, 396, 78, 358, 74, 20, 198, 14, 237, 197, 185, 175, 249, 9, 68, 24, 349, 404, 115, 214, 18, 246, 67, 323, 99, 402, 280, 279, 292, 42, 217, 48, 318, 309, 225, 364, 92, 151, 397, 189, 257, 373, 19, 72, 160, 145, 298, 96, 182, 81, 32, 95, 385, 60, 403, 273, 241, 79, 52, 45, 261, 303, 80, 258, 98, 141, 369, 128, 194, 425, 104, 248, 252, 367, 97, 215, 30, 46, 105, 305, 378 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.65", "10 0.06", "11 -0.29", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.07", "16 0.14", "17 -0.29", "19 -0.07", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.15", "40 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "9 0.14" } }, { 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 { 13, 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 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 1 2 12 anion" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }