PC-Compounds ::= { { id { id cid 66980 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 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, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 13, 15, 38, 15, 5, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 13, 30, 31, 14, 32, 33, 15, 34, 35, 36, 37 }, order { single, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 11, bottom 15, below 34, 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 }, conformers { { x { { 59268, 10, -4 }, { 4494, 10, -3 }, { 55328, 10, -4 }, { -19374, 10, -4 }, { -6209, 10, -4 }, { -31745, 10, -4 }, { 6115, 10, -4 }, { -44596, 10, -4 }, { 1922, 10, -3 }, { -56965, 10, -4 }, { 31885, 10, -4 }, { -69775, 10, -4 }, { 44831, 10, -4 }, { -8212, 10, -3 }, { 49197, 10, -4 }, { -20025, 10, -4 }, { -1928, 10, -3 }, { -5297, 10, -4 }, { -6494, 10, -4 }, { -31143, 10, -4 }, { -31941, 10, -4 }, { 671, 10, -3 }, { 4973, 10, -4 }, { -45271, 10, -4 }, { -4428, 10, -3 }, { 2032, 10, -3 }, { 18418, 10, -4 }, { -56195, 10, -4 }, { -57396, 10, -4 }, { 32329, 10, -4 }, { 30753, 10, -4 }, { -69493, 10, -4 }, { -70517, 10, -4 }, { 4439, 10, -3 }, { -82874, 10, -4 }, { -91162, 10, -4 }, { -81848, 10, -4 }, { 47475, 10, -4 } }, y { { -16846, 10, -4 }, { 1957, 10, -3 }, { 9861, 10, -4 }, { -4756, 10, -4 }, { 477, 10, -4 }, { 2025, 10, -4 }, { -6834, 10, -4 }, { -3476, 10, -4 }, { -2146, 10, -4 }, { 3507, 10, -4 }, { -9448, 10, -4 }, { -1756, 10, -4 }, { -3967, 10, -4 }, { 4915, 10, -4 }, { 8872, 10, -4 }, { -15565, 10, -4 }, { -3315, 10, -4 }, { 11194, 10, -4 }, { -553, 10, -4 }, { 1284, 10, -3 }, { 47, 10, -3 }, { -5446, 10, -4 }, { -17601, 10, -4 }, { -14262, 10, -4 }, { -2089, 10, -4 }, { 8577, 10, -4 }, { -3181, 10, -4 }, { 14319, 10, -4 }, { 1942, 10, -4 }, { -9055, 10, -4 }, { -20044, 10, -4 }, { 28, 10, -4 }, { -12592, 10, -4 }, { -2848, 10, -4 }, { 3028, 10, -4 }, { 101, 10, -3 }, { 15743, 10, -4 }, { 28058, 10, -4 } }, z { { -2041, 10, -4 }, { -5761, 10, -4 }, { 11977, 10, -4 }, { 2958, 10, -4 }, { -2871, 10, -4 }, { -2974, 10, -4 }, { 2507, 10, -4 }, { 3255, 10, -4 }, { -3907, 10, -4 }, { -2421, 10, -4 }, { 746, 10, -4 }, { 4048, 10, -4 }, { -5157, 10, -4 }, { -1803, 10, -4 }, { 1444, 10, -4 }, { 1201, 10, -4 }, { 13834, 10, -4 }, { -724, 10, -4 }, { -1379, 10, -3 }, { -1259, 10, -4 }, { -13827, 10, -4 }, { 13369, 10, -4 }, { 744, 10, -4 }, { 1388, 10, -4 }, { 14131, 10, -4 }, { -189, 10, -3 }, { -14802, 10, -4 }, { -744, 10, -4 }, { -13268, 10, -4 }, { 11712, 10, -4 }, { -1893, 10, -4 }, { 1486, 10, -3 }, { 2565, 10, -4 }, { -16031, 10, -4 }, { -1256, 10, -3 }, { 2971, 10, -4 }, { -222, 10, -4 }, { -1547, 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 "000105A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 479, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "12091667 2 18333733508224677171", "125118 31 18260269633840017965", "13167372 99 18200880577926742425", "13533116 47 17095515146049573626", "1420 363 17967254191404594731", "14251732 16 18336830887724041827", "14251764 46 18202563960293475823", "15716309 27 18272932726747816751", "17834072 33 17846495954338285031", "17834076 25 17060338509465742791", "20157964 124 18413389839347768422", "20281389 69 18201719540064473833", "20621476 8 18113617851174386679", "21130983 4 18412547617762246105", "21150785 3 14117798041664095081", "21315763 28 18411982434341259391", "220451 1 16056880222130106823", "22224240 67 18113336419321799107", "23035841 295 17131832058644890407", "23521765 1 18341895173862317351", "300161 21 18130784581346819247", "34797466 226 15339123467654992512", "42788 4 18410294696719386527", "4463277 17 18411138026844379573", "8209 1 18260832578907251255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3029, 10, -1 }, { 2255, 10, -2 }, { 129, 10, -2 }, { 78, 10, -2 }, { 2921, 10, -2 }, { 23, 10, -2 }, { -6, 10, -2 }, { 147, 10, -2 }, { -52, 10, -2 }, { -288, 10, -2 }, { 4, 10, -2 }, { -41, 10, -2 }, { 7, 10, -2 }, { 52, 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 { 541684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1972, 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, 109, 269, 166, 389, 45, 162, 375, 80, 126, 377, 285, 243, 124, 210, 111, 353, 7, 51, 23, 20, 30, 167, 173, 149, 153, 42, 223, 181, 31, 18, 368, 78, 160, 54, 148, 13, 250, 50, 232, 260, 68, 186, 151, 331, 89, 6, 310, 267, 154, 121, 90, 321, 64, 342, 134, 100, 62, 172, 86, 296, 387, 261, 145, 219, 379, 9, 327, 53, 77, 272, 46, 156, 192, 98, 301, 182, 349, 69, 21, 19, 129, 381, 138, 147, 259, 388, 270, 38, 59, 5, 130, 240, 125, 376, 302, 208, 370, 79, 199, 343, 4, 120, 254, 255, 251, 48, 8, 39, 22, 161, 227, 32, 29, 112, 276, 324, 28, 175, 390, 37, 16, 198, 300, 146, 185, 102, 140, 2, 60, 215, 222, 165, 128, 384, 226, 358, 258, 334, 268, 206, 391, 27, 104, 238, 163, 299, 290, 207, 159, 11, 314, 229, 43, 369, 304, 231, 335, 340, 119, 132, 10, 209, 289, 66, 297, 84, 282, 234, 378, 52, 178, 354, 280, 320, 49, 67, 357, 127, 382, 55, 114, 213, 248, 239, 366, 319, 110, 352, 188, 236, 142, 35, 44, 336, 136, 74, 41, 351, 281, 56, 317, 70, 117, 176, 194, 144, 88, 364, 201, 341, 65, 386, 190, 362, 365, 143, 211, 184, 180, 91, 63, 383, 14, 152, 265, 241, 12, 169, 360, 372, 228, 122, 72, 271, 291, 113, 191, 34, 58, 318, 97, 244, 168, 17, 139, 305, 197, 75, 24, 316, 333, 216, 71, 385, 322, 57, 106, 36, 313, 26, 350, 218, 312, 131, 220, 33, 150, 293, 118, 292, 221, 3, 105, 356, 363, 247, 25, 298, 309, 329, 189, 99, 96, 108, 286, 355, 230, 246, 196, 279, 76, 174, 40, 346, 315, 287, 200, 262, 15, 155, 205, 193, 141, 328, 47, 338, 177, 367, 288, 323, 157, 359, 87, 374, 347, 85, 115, 187, 242, 278, 224, 344, 339, 257, 183, 103, 295, 158, 306, 249, 93, 202, 82, 204, 73, 123, 237, 225, 252, 332, 233, 81, 361, 95, 133, 253, 94, 371, 275, 195, 203, 311, 337, 256, 283, 277, 330, 101, 179, 263, 380, 235, 303, 92, 217, 171, 214, 61, 348, 308, 164, 274, 326, 345, 107, 116, 135, 245, 294, 83, 273, 212, 137, 284, 266, 307, 170, 325, 373, 264 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "13 0.29", "15 0.66", "2 -0.65", "3 -0.57", "38 0.5" } }, { 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 { "5", "1 1 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }