PC-Compounds ::= { { id { id cid 5312508 }, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 12, 13, 14, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 10, 45, 10, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 10, 27, 28, 8, 29, 9, 30, 11, 31, 32, 13, 33, 13, 15, 34, 35, 36, 16, 17, 37, 38, 16, 39, 40, 19, 41, 19, 20, 42, 43, 44, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 29, right 8, rtop 9, rbottom 30, parity same, type planar }, planar { left 11, ltop 9, lbottom 33, right 13, rtop 12, rbottom 36, parity same, type planar }, planar { left 15, ltop 12, lbottom 39, right 16, rtop 14, rbottom 40, parity same, type planar }, planar { left 17, ltop 14, lbottom 41, right 19, rtop 18, rbottom 44, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -50658, 10, -4 }, { -39927, 10, -4 }, { -4433, 10, -4 }, { -16359, 10, -4 }, { 7812, 10, -4 }, { -28525, 10, -4 }, { 19402, 10, -4 }, { 28441, 10, -4 }, { 28063, 10, -4 }, { -40064, 10, -4 }, { 40567, 10, -4 }, { 30165, 10, -4 }, { 41461, 10, -4 }, { 624, 10, -3 }, { 29528, 10, -4 }, { 18851, 10, -4 }, { -3331, 10, -4 }, { -23681, 10, -4 }, { -16663, 10, -4 }, { -26888, 10, -4 }, { -7188, 10, -4 }, { -2071, 10, -4 }, { -19027, 10, -4 }, { -13424, 10, -4 }, { 1039, 10, -3 }, { 5388, 10, -4 }, { -25836, 10, -4 }, { -31909, 10, -4 }, { 20299, 10, -4 }, { 36401, 10, -4 }, { 27652, 10, -4 }, { 19024, 10, -4 }, { 4987, 10, -3 }, { 32264, 10, -4 }, { 20687, 10, -4 }, { 51439, 10, -4 }, { 8333, 10, -4 }, { 1923, 10, -4 }, { 38161, 10, -4 }, { 19168, 10, -4 }, { 735, 10, -4 }, { -17839, 10, -4 }, { -33006, 10, -4 }, { -22847, 10, -4 }, { -58082, 10, -4 }, { -17825, 10, -4 }, { -32242, 10, -4 }, { -33255, 10, -4 } }, y { { -1061, 10, -3 }, { -6915, 10, -4 }, { -26836, 10, -4 }, { -19698, 10, -4 }, { -26537, 10, -4 }, { -19198, 10, -4 }, { -33794, 10, -4 }, { -27962, 10, -4 }, { -13446, 10, -4 }, { -11648, 10, -4 }, { -6312, 10, -4 }, { 11183, 10, -4 }, { 418, 10, -3 }, { 24048, 10, -4 }, { 25701, 10, -4 }, { 31431, 10, -4 }, { 23831, 10, -4 }, { 22702, 10, -4 }, { 23231, 10, -4 }, { 3665, 10, -3 }, { -37217, 10, -4 }, { -22008, 10, -4 }, { -24749, 10, -4 }, { -9476, 10, -4 }, { -16281, 10, -4 }, { -31565, 10, -4 }, { -14202, 10, -4 }, { -29371, 10, -4 }, { -44432, 10, -4 }, { -34079, 10, -4 }, { -12977, 10, -4 }, { -8317, 10, -4 }, { -10077, 10, -4 }, { 1073, 10, -3 }, { 5937, 10, -4 }, { 8052, 10, -4 }, { 13825, 10, -4 }, { 29101, 10, -4 }, { 31906, 10, -4 }, { 42081, 10, -4 }, { 23786, 10, -4 }, { 17188, 10, -4 }, { 17076, 10, -4 }, { 23073, 10, -4 }, { -5652, 10, -4 }, { 42567, 10, -4 }, { 36004, 10, -4 }, { 42088, 10, -4 } }, z { { 6697, 10, -4 }, { -12995, 10, -4 }, { 1651, 10, -4 }, { -4792, 10, -4 }, { -7525, 10, -4 }, { 4401, 10, -4 }, { -1339, 10, -4 }, { 6676, 10, -4 }, { 1044, 10, -3 }, { -1707, 10, -4 }, { 6194, 10, -4 }, { -9101, 10, -4 }, { -2131, 10, -4 }, { 3808, 10, -4 }, { -5371, 10, -4 }, { 388, 10, -4 }, { -7754, 10, -4 }, { 6855, 10, -4 }, { -6392, 10, -4 }, { 11994, 10, -4 }, { 3901, 10, -4 }, { 11214, 10, -4 }, { -14161, 10, -4 }, { -7493, 10, -4 }, { -10345, 10, -4 }, { -16977, 10, -4 }, { 13776, 10, -4 }, { 6645, 10, -4 }, { -3374, 10, -4 }, { 10854, 10, -4 }, { 21407, 10, -4 }, { 7183, 10, -4 }, { 10429, 10, -4 }, { -19874, 10, -4 }, { -7991, 10, -4 }, { -4158, 10, -4 }, { 7106, 10, -4 }, { 12518, 10, -4 }, { -7652, 10, -4 }, { 2549, 10, -4 }, { -17843, 10, -4 }, { 14306, 10, -4 }, { 5621, 10, -4 }, { -15327, 10, -4 }, { 2632, 10, -4 }, { 13629, 10, -4 }, { 21522, 10, -4 }, { 4931, 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 "00510FFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11543, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 { "10708813 3 18340495460551645320", "11513181 2 18059576823856034935", "12038231 1 17761770672199187198", "12788726 201 18200326527166936429", "13122387 1 17762051047695853622", "13140716 1 18122624117778009882", "14178342 30 18340194203515082976", "14251757 5 17254297016107788412", "16760501 71 18265343966186471243", "17093844 170 18194395826198081520", "19734167 9 17839151071136936146", "19930381 70 18265329689160998615", "20621476 13 18193831780716302214", "20621476 7 18411425020157863491", "3014063 31 18410292557524960332", "338550 245 18336555910616371925", "5282274 181 18050008796561448380", "6433294 58 18409164428583007516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 823, 10, -2 }, { 57, 10, -1 }, { 106, 10, -2 }, { 354, 10, -2 }, { 126, 10, -2 }, { -1, 10, -2 }, { -173, 10, -2 }, { -79, 10, -2 }, { 2, 10, -1 }, { -39, 10, -2 }, { 2, 10, -1 }, { 19, 10, -2 }, { -139, 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 { 755513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 245, 10, 0 } } } } }, 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, 134, 29, 267, 221, 358, 127, 188, 232, 249, 218, 230, 58, 303, 311, 339, 96, 360, 12, 163, 362, 128, 164, 283, 296, 28, 285, 342, 5, 203, 262, 154, 280, 237, 327, 359, 201, 352, 39, 219, 103, 378, 68, 294, 25, 281, 377, 125, 357, 254, 340, 300, 121, 90, 186, 268, 240, 276, 200, 351, 4, 286, 322, 183, 41, 150, 138, 85, 69, 23, 78, 175, 251, 95, 324, 136, 17, 284, 321, 140, 133, 173, 274, 61, 316, 293, 147, 261, 165, 36, 146, 289, 332, 185, 155, 34, 243, 67, 282, 94, 259, 111, 277, 295, 379, 370, 238, 115, 292, 174, 263, 135, 347, 306, 122, 120, 245, 212, 380, 304, 124, 231, 11, 270, 46, 208, 2, 309, 105, 113, 119, 330, 373, 118, 301, 364, 181, 162, 265, 92, 338, 199, 308, 64, 299, 9, 279, 271, 168, 343, 255, 202, 42, 177, 65, 37, 257, 331, 170, 334, 98, 253, 367, 317, 369, 328, 112, 196, 239, 225, 53, 314, 266, 250, 233, 152, 132, 73, 252, 24, 291, 160, 313, 55, 108, 27, 182, 205, 207, 228, 320, 215, 236, 114, 99, 6, 19, 145, 214, 246, 344, 375, 227, 100, 16, 209, 18, 38, 229, 382, 158, 72, 345, 77, 130, 383, 217, 258, 206, 235, 275, 381, 298, 307, 117, 104, 179, 143, 172, 348, 241, 3, 166, 180, 302, 290, 169, 187, 355, 71, 110, 288, 51, 63, 336, 326, 62, 354, 79, 109, 310, 216, 220, 256, 191, 371, 116, 325, 323, 76, 287, 52, 171, 222, 278, 353, 139, 54, 8, 156, 349, 159, 361, 107, 193, 223, 50, 211, 337, 376, 272, 56, 224, 244, 273, 319, 153, 356, 149, 14, 137, 167, 234, 101, 74, 346, 195, 305, 242, 86, 129, 32, 374, 43, 151, 210, 226, 70, 333, 161, 142, 176, 91, 178, 260, 192, 372, 106, 80, 247, 198, 93, 318, 81, 82, 66, 126, 22, 315, 30, 297, 264, 197, 148, 59, 21, 13, 40, 87, 89, 44, 335, 7, 213, 157, 83, 141, 184, 60, 368, 20, 248, 31, 341, 57, 35, 26, 45, 102, 75, 204, 84, 365, 97, 350, 144, 131, 48, 189, 49, 269, 363, 123, 312, 15, 329, 194, 33, 366, 47, 88, 190, 10 } } } } }, 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 -0.65", "10 0.66", "11 -0.29", "12 0.28", "13 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.57", "29 0.15", "30 0.15", "33 0.15", "36 0.15", "39 0.15", "40 0.15", "41 0.15", "44 0.15", "45 0.5", "5 0.14", "6 0.06", "7 -0.29", "8 -0.29", "9 0.28" } }, { 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 { 12, 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 2 acceptor", "1 20 hydrophobe", "3 1 2 10 anion", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 20, 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 } } }