PC-Compounds ::= { { id { id cid 69590831 }, 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, 50, 51, 52, 53 }, element { s, s, f, f, f, o, o, o, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 33, 33, 33 }, aid2 { 17, 20, 21, 23, 32, 32, 32, 10, 12, 24, 33, 24, 22, 23, 13, 14, 34, 12, 15, 16, 18, 24, 35, 36, 15, 37, 38, 17, 39, 19, 19, 40, 41, 21, 42, 43, 22, 28, 25, 26, 27, 30, 44, 31, 45, 46, 47, 48, 30, 31, 32, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 14, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 44104, 10, -4 }, { 6488, 10, -4 }, { -58277, 10, -4 }, { -65864, 10, -4 }, { -55939, 10, -4 }, { 26786, 10, -4 }, { -9216, 10, -4 }, { -568, 10, -4 }, { -1268, 10, -4 }, { 23145, 10, -4 }, { 32255, 10, -4 }, { 30679, 10, -4 }, { 8509, 10, -4 }, { 25414, 10, -4 }, { 29712, 10, -4 }, { 36369, 10, -4 }, { 3887, 10, -3 }, { 3322, 10, -3 }, { 37299, 10, -4 }, { 30831, 10, -4 }, { 17304, 10, -4 }, { 11468, 10, -4 }, { -4908, 10, -4 }, { -714, 10, -4 }, { -17613, 10, -4 }, { -22196, 10, -4 }, { -25305, 10, -4 }, { 17587, 10, -4 }, { -42161, 10, -4 }, { -34469, 10, -4 }, { -37579, 10, -4 }, { -55283, 10, -4 }, { -18681, 10, -4 }, { 29288, 10, -4 }, { 6743, 10, -4 }, { 5787, 10, -4 }, { 23467, 10, -4 }, { 31268, 10, -4 }, { 37606, 10, -4 }, { 32044, 10, -4 }, { 39281, 10, -4 }, { 32905, 10, -4 }, { 31161, 10, -4 }, { -16836, 10, -4 }, { -21927, 10, -4 }, { 25592, 10, -4 }, { 1018, 10, -3 }, { 2177, 10, -3 }, { -3789, 10, -3 }, { -43494, 10, -4 }, { -25325, 10, -4 }, { -13474, 10, -4 }, { -24662, 10, -4 } }, y { { 26126, 10, -4 }, { 22022, 10, -4 }, { -6523, 10, -4 }, { 4538, 10, -4 }, { -14515, 10, -4 }, { -29824, 10, -4 }, { -33696, 10, -4 }, { -20311, 10, -4 }, { 3157, 10, -3 }, { -3862, 10, -3 }, { -12277, 10, -4 }, { -17057, 10, -4 }, { -42461, 10, -4 }, { -33461, 10, -4 }, { -21084, 10, -4 }, { 947, 10, -4 }, { 9296, 10, -4 }, { -8688, 10, -4 }, { 448, 10, -3 }, { 35445, 10, -4 }, { 32247, 10, -4 }, { 3634, 10, -3 }, { 23915, 10, -4 }, { -30729, 10, -4 }, { 17136, 10, -4 }, { 12812, 10, -4 }, { 14915, 10, -4 }, { 45225, 10, -4 }, { 4043, 10, -4 }, { 6265, 10, -4 }, { 8368, 10, -4 }, { -2962, 10, -4 }, { -23482, 10, -4 }, { -47613, 10, -4 }, { -4604, 10, -3 }, { -5065, 10, -3 }, { -40195, 10, -4 }, { -17563, 10, -4 }, { 4711, 10, -4 }, { -12372, 10, -4 }, { 10765, 10, -4 }, { 46115, 10, -4 }, { 33612, 10, -4 }, { 14451, 10, -4 }, { 18154, 10, -4 }, { 40025, 10, -4 }, { 48478, 10, -4 }, { 54195, 10, -4 }, { 3018, 10, -4 }, { 6663, 10, -4 }, { -2166, 10, -3 }, { -14321, 10, -4 }, { -26983, 10, -4 } }, z { { 737, 10, -4 }, { 11666, 10, -4 }, { 16, 10, -1 }, { -1114, 10, -4 }, { -4086, 10, -4 }, { 10536, 10, -4 }, { -10707, 10, -4 }, { 5979, 10, -4 }, { -11072, 10, -4 }, { -262, 10, -4 }, { -5453, 10, -4 }, { 7581, 10, -4 }, { 1726, 10, -4 }, { -14199, 10, -4 }, { -16731, 10, -4 }, { -7498, 10, -4 }, { 3404, 10, -4 }, { 1848, 10, -3 }, { 16382, 10, -4 }, { 8885, 10, -4 }, { 3145, 10, -4 }, { -8662, 10, -4 }, { -1024, 10, -4 }, { -432, 10, -4 }, { 3, 10, -3 }, { 12475, 10, -4 }, { -11391, 10, -4 }, { -18752, 10, -4 }, { 2074, 10, -4 }, { 13497, 10, -4 }, { -1037, 10, -3 }, { 317, 10, -3 }, { -14015, 10, -4 }, { 1017, 10, -4 }, { 1194, 10, -3 }, { -5049, 10, -4 }, { -22502, 10, -4 }, { -26857, 10, -4 }, { -17638, 10, -4 }, { 28637, 10, -4 }, { 25027, 10, -4 }, { 7516, 10, -4 }, { 1968, 10, -3 }, { 21773, 10, -4 }, { -21205, 10, -4 }, { -24103, 10, -4 }, { -2613, 10, -3 }, { -14078, 10, -4 }, { 23286, 10, -4 }, { -19326, 10, -4 }, { -5523, 10, -4 }, { -1695, 10, -3 }, { -22468, 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 "0425DF2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 714591, 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 { 35555, 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 { "11513181 2 17845667931904029140", "12156800 1 17687214258194774100", "13122387 1 18339638945520410670", "13150687 139 17971216922371304724", "13165054 235 17984395668134646967", "1361 2 18410294748221986705", "14725015 67 17974277733948703259", "14863182 85 18338238283930184884", "15297060 5 17915746585970422472", "161222 619 18190759698179341819", "19930381 70 18338234864686973353", "20764821 26 18121771991818165398", "20775530 9 17908143183632805856", "21133410 38 17987235723822849183", "21197605 99 18195529431207765875", "21344244 181 18129679586164346556", "3027735 51 17693659629458123719", "338550 245 18120373426071135797", "394071 54 18411993455285428673", "463206 1 18122904497374802593", "5309563 4 18267305330834754036", "5776283 40 18269010820443036164", "6287921 2 17917154871033828551", "653340 110 17116624996362272624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64241, 10, -2 }, { 1027, 10, -2 }, { 639, 10, -2 }, { 162, 10, -2 }, { 168, 10, -1 }, { 115, 10, -2 }, { -3, 10, -2 }, { 9, 10, -2 }, { 194, 10, -2 }, { -597, 10, -2 }, { -204, 10, -2 }, { -48, 10, -2 }, { -21, 10, -2 }, { 4, 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 { 1372378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3634, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 223, 161, 266, 373, 364, 24, 164, 280, 252, 269, 336, 227, 276, 389, 368, 15, 226, 85, 267, 258, 148, 253, 317, 134, 8, 112, 64, 321, 354, 301, 59, 176, 352, 320, 240, 386, 182, 372, 333, 95, 71, 197, 146, 58, 30, 122, 390, 235, 173, 203, 278, 87, 350, 159, 340, 6, 241, 60, 257, 274, 120, 300, 141, 57, 116, 61, 27, 299, 20, 218, 62, 341, 231, 107, 97, 295, 356, 35, 298, 37, 367, 234, 23, 304, 73, 277, 191, 330, 34, 91, 202, 79, 194, 157, 49, 40, 205, 127, 349, 69, 212, 319, 149, 220, 382, 210, 158, 119, 338, 339, 66, 31, 393, 135, 144, 17, 271, 270, 201, 104, 167, 397, 268, 230, 140, 89, 281, 65, 162, 86, 297, 22, 165, 189, 331, 13, 345, 204, 47, 11, 337, 288, 273, 243, 92, 125, 128, 2, 286, 52, 105, 221, 211, 48, 26, 380, 260, 155, 67, 292, 174, 357, 199, 177, 322, 29, 131, 136, 56, 14, 18, 99, 224, 111, 55, 302, 279, 291, 45, 42, 137, 170, 215, 263, 129, 265, 377, 262, 41, 147, 324, 133, 102, 7, 242, 308, 75, 169, 383, 72, 303, 50, 185, 348, 81, 312, 186, 355, 123, 394, 74, 118, 78, 315, 12, 287, 138, 351, 374, 80, 183, 130, 361, 142, 256, 28, 153, 378, 51, 261, 376, 178, 335, 63, 342, 21, 33, 151, 353, 145, 326, 90, 88, 43, 179, 32, 172, 208, 254, 113, 44, 384, 94, 284, 207, 371, 369, 360, 249, 100, 385, 160, 209, 275, 117, 166, 311, 103, 399, 328, 143, 246, 84, 237, 126, 327, 244, 294, 313, 132, 150, 39, 188, 53, 195, 168, 343, 398, 139, 181, 4, 365, 216, 193, 306, 68, 245, 121, 232, 344, 395, 332, 309, 250, 98, 25, 283, 323, 401, 247, 192, 346, 334, 307, 3, 366, 272, 36, 233, 175, 363, 5, 109, 219, 83, 388, 392, 46, 108, 379, 213, 229, 375, 154, 96, 239, 325, 152, 255, 316, 77, 106, 318, 347, 114, 70, 329, 101, 362, 264, 391, 171, 190, 289, 305, 225, 293, 359, 248, 285, 198, 222, 163, 200, 217, 93, 10, 370, 110, 76, 228, 115, 54, 358, 290, 124, 238, 214, 259, 251, 400, 396, 184, 82, 206, 296, 180, 282, 187, 381, 196, 314, 236, 38, 156, 19, 9, 310, 387 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.33", "10 0.42", "11 0.03", "12 0.08", "13 0.06", "14 -0.29", "15 -0.18", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.41", "21 -0.14", "22 0.05", "23 0.33", "24 0.66", "25 0.05", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.34", "50 0.15", "6 -0.36", "7 -0.43", "8 -0.57", "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 { 84, 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 { "7", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 2 9 21 22 23 rings", "6 11 12 16 17 18 19 rings", "6 25 26 27 29 30 31 rings", "6 6 10 11 12 14 15 rings" } } }, count { heavy-atom 33, 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 } } }