PC-Compounds ::= { { id { id cid 647700 }, 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, f, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 34 }, aid2 { 18, 32, 33, 23, 32, 15, 11, 13, 15, 7, 14, 16, 8, 17, 10, 23, 32, 12, 35, 36, 19, 20, 21, 22, 17, 24, 18, 23, 37, 38, 25, 39, 40, 26, 41, 27, 42, 29, 43, 30, 44, 28, 45, 31, 46, 33, 47, 33, 48, 31, 49, 34, 50, 34, 51, 52, 53 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -206, 10, -4 }, { -14516, 10, -4 }, { 21706, 10, -4 }, { -28436, 10, -4 }, { -28724, 10, -4 }, { 4683, 10, -3 }, { 57493, 10, -4 }, { 57791, 10, -4 }, { 38193, 10, -4 }, { 2616, 10, -3 }, { -2237, 10, -3 }, { -20279, 10, -4 }, { -41827, 10, -4 }, { 39923, 10, -4 }, { -22406, 10, -4 }, { 43898, 10, -4 }, { 47135, 10, -4 }, { -7192, 10, -4 }, { -18163, 10, -4 }, { -20474, 10, -4 }, { -44934, 10, -4 }, { -50306, 10, -4 }, { 34896, 10, -4 }, { 2847, 10, -3 }, { 42882, 10, -4 }, { -16212, 10, -4 }, { -18526, 10, -4 }, { 24333, 10, -4 }, { -57532, 10, -4 }, { -62905, 10, -4 }, { 31391, 10, -4 }, { 16818, 10, -4 }, { -16395, 10, -4 }, { -66517, 10, -4 }, { -12706, 10, -4 }, { -2853, 10, -3 }, { 39294, 10, -4 }, { 53365, 10, -4 }, { -3809, 10, -4 }, { -3509, 10, -4 }, { -17676, 10, -4 }, { -22108, 10, -4 }, { -38042, 10, -4 }, { -48012, 10, -4 }, { 22975, 10, -4 }, { 48294, 10, -4 }, { -14489, 10, -4 }, { -18656, 10, -4 }, { 15442, 10, -4 }, { -60315, 10, -4 }, { -69925, 10, -4 }, { 27903, 10, -4 }, { -76322, 10, -4 } }, y { { -3477, 10, -3 }, { 47597, 10, -4 }, { -22668, 10, -4 }, { -3339, 10, -3 }, { -10384, 10, -4 }, { -3413, 10, -4 }, { -2781, 10, -4 }, { 9415, 10, -4 }, { -33708, 10, -4 }, { -38806, 10, -4 }, { 55, 10, -4 }, { 12757, 10, -4 }, { -7882, 10, -4 }, { 8358, 10, -4 }, { -22789, 10, -4 }, { -15573, 10, -4 }, { 16445, 10, -4 }, { -2248, 10, -3 }, { 1218, 10, -3 }, { 2496, 10, -3 }, { -13983, 10, -4 }, { 424, 10, -4 }, { -24531, 10, -4 }, { 12559, 10, -4 }, { 2961, 10, -3 }, { 23978, 10, -4 }, { 36759, 10, -4 }, { 25713, 10, -4 }, { -11585, 10, -4 }, { 2822, 10, -4 }, { 34097, 10, -4 }, { -32071, 10, -4 }, { 36267, 10, -4 }, { -3183, 10, -4 }, { -3306, 10, -4 }, { 168, 10, -3 }, { -12971, 10, -4 }, { -20659, 10, -4 }, { -24541, 10, -4 }, { -12701, 10, -4 }, { 2817, 10, -4 }, { 25452, 10, -4 }, { -2025, 10, -3 }, { 5102, 10, -4 }, { 6061, 10, -4 }, { 36186, 10, -4 }, { 23599, 10, -4 }, { 46329, 10, -4 }, { 29479, 10, -4 }, { -16186, 10, -4 }, { 9326, 10, -4 }, { 44263, 10, -4 }, { -1306, 10, -4 } }, z { { -6166, 10, -4 }, { -13197, 10, -4 }, { 464, 10, -3 }, { 3248, 10, -4 }, { 755, 10, -3 }, { 3635, 10, -4 }, { -4509, 10, -4 }, { -9772, 10, -4 }, { -5692, 10, -4 }, { -10198, 10, -4 }, { 15735, 10, -4 }, { 8009, 10, -4 }, { 1835, 10, -4 }, { 3874, 10, -4 }, { 5106, 10, -4 }, { 10807, 10, -4 }, { -4801, 10, -4 }, { 5201, 10, -4 }, { -5716, 10, -4 }, { 14656, 10, -4 }, { -10005, 10, -4 }, { 8629, 10, -4 }, { 2755, 10, -4 }, { 10604, 10, -4 }, { -71, 10, -2 }, { -12897, 10, -4 }, { 7473, 10, -4 }, { 8225, 10, -4 }, { -15493, 10, -4 }, { 3144, 10, -4 }, { -459, 10, -4 }, { -3901, 10, -4 }, { -6303, 10, -4 }, { -8919, 10, -4 }, { 19611, 10, -4 }, { 24652, 10, -4 }, { 20394, 10, -4 }, { 12936, 10, -4 }, { 15406, 10, -4 }, { 2024, 10, -4 }, { -11183, 10, -4 }, { 25385, 10, -4 }, { -15559, 10, -4 }, { 18122, 10, -4 }, { 17316, 10, -4 }, { -13824, 10, -4 }, { -23613, 10, -4 }, { 12606, 10, -4 }, { 13224, 10, -4 }, { -24929, 10, -4 }, { 8281, 10, -4 }, { -2096, 10, -4 }, { -13196, 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 "0009E21400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 882806, 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 { 30554, 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 { "10670039 82 18339936943780011518", "10864689 126 18122912198911099476", "11513181 2 17987246538371165782", "12107698 1 18261945246389347866", "12978246 48 18410572890578382290", "13560911 43 18262232231856461722", "1361 2 18338793549880567433", "14117953 113 18410288142341025212", "14725015 67 18263065652821697602", "14840074 17 18341896307580748463", "15001296 14 18336543945069269160", "15276724 80 18267304227977841917", "15320467 1 18411140242504101024", "17809404 112 17022912275716557482", "20764821 26 18194127304836973520", "21033648 29 12468927589061826444", "21344244 246 18339917242960456951", "23559900 14 18267300013776479577", "24771750 20 17609788857006702605", "3027735 51 18412822469736174345", "463206 1 18340482395308499651", "508706 21 18263934254302294210", "59755656 215 18411141337636281086", "6036956 94 18116727393826663109", "6371009 1 18411973655428528978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65466, 10, -2 }, { 1396, 10, -2 }, { 591, 10, -2 }, { 129, 10, -2 }, { 276, 10, -2 }, { 81, 10, -2 }, { 1, 10, -2 }, { -108, 10, -2 }, { 255, 10, -2 }, { -312, 10, -2 }, { 122, 10, -2 }, { 69, 10, -2 }, { 37, 10, -2 }, { -42, 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 { 1427598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 402, 354, 203, 415, 32, 429, 385, 154, 236, 284, 425, 118, 151, 250, 98, 166, 235, 211, 202, 164, 99, 406, 356, 350, 132, 283, 262, 372, 389, 330, 244, 163, 276, 386, 252, 338, 393, 62, 371, 108, 422, 416, 410, 152, 17, 191, 352, 404, 314, 180, 269, 361, 100, 370, 91, 130, 155, 289, 143, 153, 126, 251, 331, 341, 225, 149, 89, 120, 384, 200, 60, 245, 290, 301, 265, 277, 376, 324, 428, 431, 173, 188, 423, 85, 288, 34, 186, 362, 228, 311, 106, 282, 274, 140, 227, 292, 307, 147, 408, 233, 183, 168, 390, 313, 246, 328, 351, 142, 263, 394, 419, 345, 44, 179, 205, 8, 86, 144, 174, 102, 380, 216, 346, 365, 178, 41, 344, 46, 421, 124, 184, 165, 192, 340, 107, 83, 281, 258, 84, 196, 302, 219, 81, 55, 424, 336, 368, 21, 210, 335, 56, 317, 257, 327, 26, 128, 11, 294, 395, 322, 401, 300, 42, 15, 169, 434, 96, 206, 271, 215, 232, 272, 436, 125, 5, 122, 214, 212, 427, 195, 339, 374, 20, 407, 254, 418, 366, 261, 318, 412, 38, 377, 270, 308, 397, 320, 16, 189, 28, 63, 353, 342, 280, 279, 33, 326, 286, 105, 187, 240, 388, 220, 417, 59, 238, 150, 287, 348, 275, 88, 2, 27, 399, 23, 136, 405, 37, 134, 176, 243, 48, 229, 259, 25, 181, 74, 285, 156, 433, 437, 378, 295, 129, 54, 319, 226, 409, 133, 90, 400, 65, 57, 222, 312, 160, 75, 266, 217, 159, 70, 64, 95, 3, 10, 112, 253, 43, 113, 316, 315, 396, 58, 213, 78, 260, 104, 364, 36, 268, 430, 138, 52, 332, 199, 379, 111, 207, 4, 231, 355, 296, 435, 391, 357, 167, 73, 31, 69, 77, 298, 19, 209, 198, 93, 334, 185, 51, 146, 18, 306, 114, 333, 29, 170, 363, 278, 293, 426, 204, 241, 117, 291, 373, 398, 49, 358, 367, 14, 87, 208, 218, 309, 141, 171, 387, 71, 45, 39, 110, 411, 221, 382, 162, 101, 123, 66, 230, 299, 329, 224, 349, 197, 432, 137, 76, 381, 35, 249, 237, 413, 161, 50, 12, 234, 80, 47, 145, 172, 82, 193, 359, 392, 438, 67, 6, 139, 115, 190, 247, 7, 303, 72, 325, 157, 97, 131, 321, 369, 310, 242, 30, 175, 264, 92, 256, 13, 182, 53, 414, 248, 360, 375, 119, 201, 273, 109, 103, 239, 135, 22, 148, 297, 9, 79, 337, 347, 68, 194, 116, 255, 127, 223, 267, 323, 61, 343, 177, 305, 304, 94, 24, 158, 403, 420, 40, 121, 383 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.29", "10 -0.34", "11 0.44", "12 -0.14", "13 0.12", "14 -0.15", "15 0.57", "16 0.44", "17 0.23", "18 0.29", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 0.53", "33 0.19", "34 -0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.31", "7 -0.42", "8 -0.23", "9 -0.34" } }, { 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 { 9, 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 { "6", "1 4 acceptor", "5 3 9 10 23 32 rings", "5 6 7 8 14 17 rings", "6 12 19 20 26 27 33 rings", "6 13 21 22 29 30 34 rings", "6 14 17 24 25 28 31 rings" } } }, count { heavy-atom 34, 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 1 } } }