PC-Compounds ::= { { id { id cid 73400 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 40, 41, 41, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 29, 43, 30, 44, 31, 45, 32, 46, 37, 38, 42, 90, 9, 13, 22, 10, 14, 24, 11, 19, 47, 12, 20, 48, 17, 21, 18, 23, 15, 49, 50, 16, 51, 52, 17, 53, 54, 18, 55, 56, 26, 28, 25, 57, 58, 27, 59, 60, 29, 61, 62, 63, 64, 30, 65, 66, 67, 68, 33, 34, 31, 69, 35, 36, 32, 70, 31, 32, 37, 71, 41, 72, 39, 73, 40, 74, 42, 39, 40, 75, 76, 42, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 19, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 20, below 48, parity clockwise, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { -658, 10, -4 }, { 56114, 10, -4 }, { -14662, 10, -4 }, { 38305, 10, -4 }, { -12656, 10, -4 }, { -32727, 10, -4 }, { -54556, 10, -4 }, { 34274, 10, -4 }, { -40405, 10, -4 }, { 43319, 10, -4 }, { -33571, 10, -4 }, { 41944, 10, -4 }, { -61663, 10, -4 }, { 32283, 10, -4 }, { -55237, 10, -4 }, { 25348, 10, -4 }, { -40684, 10, -4 }, { 33343, 10, -4 }, { -32536, 10, -4 }, { 40557, 10, -4 }, { -20108, 10, -4 }, { -61928, 10, -4 }, { 49706, 10, -4 }, { 39214, 10, -4 }, { -3256, 10, -3 }, { -34191, 10, -4 }, { 26419, 10, -4 }, { 32065, 10, -4 }, { -13747, 10, -4 }, { 48511, 10, -4 }, { -20762, 10, -4 }, { 39622, 10, -4 }, { -22505, 10, -4 }, { -42633, 10, -4 }, { 16486, 10, -4 }, { 23342, 10, -4 }, { -22686, 10, -4 }, { 18, 10, -3 }, { 3329, 10, -4 }, { 10186, 10, -4 }, { -42652, 10, -4 }, { -32597, 10, -4 }, { 2053, 10, -4 }, { 50584, 10, -4 }, { -8303, 10, -4 }, { 46843, 10, -4 }, { -40031, 10, -4 }, { 53754, 10, -4 }, { -72129, 10, -4 }, { -61685, 10, -4 }, { 2585, 10, -3 }, { 41843, 10, -4 }, { -56198, 10, -4 }, { -60507, 10, -4 }, { 24178, 10, -4 }, { 15334, 10, -4 }, { -3652, 10, -3 }, { -22169, 10, -4 }, { 42556, 10, -4 }, { 47435, 10, -4 }, { -14469, 10, -4 }, { -57482, 10, -4 }, { -6241, 10, -3 }, { -72185, 10, -4 }, { 56826, 10, -4 }, { 3217, 10, -3 }, { 48977, 10, -4 }, { 40103, 10, -4 }, { -39691, 10, -4 }, { 2521, 10, -3 }, { -145, 10, -2 }, { -5048, 10, -3 }, { 18787, 10, -4 }, { 30988, 10, -4 }, { -4215, 10, -4 }, { 78, 10, -2 }, { -50545, 10, -4 }, { 12858, 10, -4 }, { -2681, 10, -4 }, { -1471, 10, -4 }, { 57756, 10, -4 }, { 48845, 10, -4 }, { 41231, 10, -4 }, { -15611, 10, -4 }, { -3879, 10, -4 }, { -342, 10, -4 }, { 44965, 10, -4 }, { 57354, 10, -4 }, { 4465, 10, -3 }, { -40413, 10, -4 } }, y { { -30132, 10, -4 }, { -21078, 10, -4 }, { -39017, 10, -4 }, { -34902, 10, -4 }, { 19223, 10, -4 }, { 37973, 10, -4 }, { -279, 10, -3 }, { 28084, 10, -4 }, { -6216, 10, -4 }, { 21782, 10, -4 }, { -15039, 10, -4 }, { 6576, 10, -4 }, { -13812, 10, -4 }, { 19636, 10, -4 }, { -16722, 10, -4 }, { 6668, 10, -4 }, { -20017, 10, -4 }, { -593, 10, -4 }, { 6936, 10, -4 }, { 28258, 10, -4 }, { -18787, 10, -4 }, { 1147, 10, -4 }, { -601, 10, -4 }, { 41235, 10, -4 }, { 15117, 10, -4 }, { -27908, 10, -4 }, { 25856, 10, -4 }, { -14495, 10, -4 }, { -26785, 10, -4 }, { -14459, 10, -4 }, { -31266, 10, -4 }, { -21392, 10, -4 }, { 1337, 10, -3 }, { 24524, 10, -4 }, { 34943, 10, -4 }, { 14566, 10, -4 }, { 21059, 10, -4 }, { 21411, 10, -4 }, { 32714, 10, -4 }, { 12338, 10, -4 }, { 32184, 10, -4 }, { 30436, 10, -4 }, { -42124, 10, -4 }, { -22704, 10, -4 }, { -32274, 10, -4 }, { -42926, 10, -4 }, { -1188, 10, -3 }, { 23657, 10, -4 }, { -11047, 10, -4 }, { -22807, 10, -4 }, { 24745, 10, -4 }, { 17535, 10, -4 }, { -8063, 10, -4 }, { -25137, 10, -4 }, { 384, 10, -4 }, { 8726, 10, -4 }, { 12921, 10, -4 }, { 5005, 10, -4 }, { 39042, 10, -4 }, { 24498, 10, -4 }, { -15499, 10, -4 }, { 9885, 10, -4 }, { -6977, 10, -4 }, { 4039, 10, -4 }, { 4604, 10, -4 }, { 45869, 10, -4 }, { 40543, 10, -4 }, { 48191, 10, -4 }, { -31544, 10, -4 }, { -19954, 10, -4 }, { 6237, 10, -4 }, { 26108, 10, -4 }, { 43884, 10, -4 }, { 7542, 10, -4 }, { 40059, 10, -4 }, { 3545, 10, -4 }, { 39494, 10, -4 }, { -43721, 10, -4 }, { -50721, 10, -4 }, { -41223, 10, -4 }, { -28269, 10, -4 }, { -12954, 10, -4 }, { -28371, 10, -4 }, { -26464, 10, -4 }, { -39793, 10, -4 }, { -25721, 10, -4 }, { -40979, 10, -4 }, { -41008, 10, -4 }, { -53437, 10, -4 }, { 43928, 10, -4 } }, z { { 2378, 10, -4 }, { -12774, 10, -4 }, { -19903, 10, -4 }, { 3451, 10, -4 }, { -22165, 10, -4 }, { -26441, 10, -4 }, { 16017, 10, -4 }, { 17963, 10, -4 }, { 19086, 10, -4 }, { 7968, 10, -4 }, { 8605, 10, -4 }, { 683, 10, -3 }, { 9428, 10, -4 }, { 29797, 10, -4 }, { -4094, 10, -4 }, { 25753, 10, -4 }, { -245, 10, -3 }, { 15327, 10, -4 }, { 20688, 10, -4 }, { -5739, 10, -4 }, { 10135, 10, -4 }, { 28085, 10, -4 }, { -2436, 10, -4 }, { 22224, 10, -4 }, { 822, 10, -3 }, { -12054, 10, -4 }, { -10099, 10, -4 }, { 13985, 10, -4 }, { 627, 10, -4 }, { -3608, 10, -4 }, { -10515, 10, -4 }, { 4536, 10, -4 }, { -1289, 10, -4 }, { 6071, 10, -4 }, { -6598, 10, -4 }, { -17618, 10, -4 }, { -12794, 10, -4 }, { -18203, 10, -4 }, { -10661, 10, -4 }, { -21682, 10, -4 }, { -5585, 10, -4 }, { -15095, 10, -4 }, { 9607, 10, -4 }, { -25819, 10, -4 }, { -30747, 10, -4 }, { 11588, 10, -4 }, { 28498, 10, -4 }, { 10868, 10, -4 }, { 7637, 10, -4 }, { 15735, 10, -4 }, { 3707, 10, -3 }, { 34785, 10, -4 }, { -10762, 10, -4 }, { -8748, 10, -4 }, { 34662, 10, -4 }, { 21768, 10, -4 }, { 28978, 10, -4 }, { 23735, 10, -4 }, { -5539, 10, -4 }, { -13419, 10, -4 }, { 18834, 10, -4 }, { 32931, 10, -4 }, { 35426, 10, -4 }, { 25517, 10, -4 }, { -8799, 10, -4 }, { 29229, 10, -4 }, { 27157, 10, -4 }, { 13833, 10, -4 }, { -20706, 10, -4 }, { 20429, 10, -4 }, { 365, 10, -4 }, { 13416, 10, -4 }, { -877, 10, -4 }, { -20756, 10, -4 }, { -7981, 10, -4 }, { -27605, 10, -4 }, { -7122, 10, -4 }, { 9736, 10, -4 }, { 4759, 10, -4 }, { 1993, 10, -3 }, { -31914, 10, -4 }, { -30482, 10, -4 }, { -25366, 10, -4 }, { -36461, 10, -4 }, { -37338, 10, -4 }, { -2707, 10, -3 }, { 22194, 10, -4 }, { 9211, 10, -4 }, { 9521, 10, -4 }, { -26199, 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 "00011EB800000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1874407, 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 { 71102, 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 { "10462674 125 17338695485600329623", "10462674 296 18121779688890391206", "10842077 115 18049684569375603624", "11513181 2 18200317761439229822", "12422481 6 18334587819816304993", "13947930 73 17828744172300637778", "14705955 166 17774454861929557049", "14840074 17 18263082266329918939", "14950920 106 18060142015877297297", "15001296 14 18117004475072045089", "150020 26 18263370196125718554", "15406563 185 18056503830552995253", "15406563 42 17409353418479252744", "15484559 13 17033831315497430565", "20764821 26 18189879955965093582", "24941158 1 17489295435107785224", "463206 1 17536586675126074033", "50080093 196 18120361310216833434", "508706 21 18187086143735890803", "57816373 69 18202570553078831549", "6823239 73 18114182982787214728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 90148, 10, -2 }, { 1341, 10, -2 }, { 642, 10, -2 }, { 293, 10, -2 }, { 298, 10, -2 }, { 155, 10, -2 }, { -7, 10, -2 }, { 24, 10, -1 }, { 478, 10, -2 }, { -251, 10, -2 }, { -183, 10, -2 }, { -12, 10, -2 }, { -7, 10, -1 }, { 169, 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 { 1961888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4929, 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 { 7, 525, 373, 498, 29, 272, 125, 319, 67, 109, 25, 33, 37, 537, 159, 287, 304, 218, 107, 315, 278, 515, 220, 273, 202, 28, 161, 350, 599, 482, 348, 135, 85, 112, 452, 591, 541, 375, 193, 55, 90, 126, 331, 506, 607, 110, 473, 554, 98, 18, 70, 123, 284, 333, 43, 9, 13, 517, 291, 414, 559, 24, 430, 248, 475, 512, 433, 327, 536, 51, 495, 377, 404, 532, 524, 268, 361, 100, 324, 165, 176, 605, 528, 130, 266, 425, 326, 487, 510, 262, 60, 31, 497, 16, 552, 30, 64, 111, 547, 457, 540, 314, 82, 26, 143, 399, 478, 27, 256, 198, 124, 317, 353, 54, 157, 508, 344, 555, 41, 432, 104, 563, 483, 95, 520, 565, 325, 596, 413, 609, 502, 254, 322, 48, 15, 81, 530, 496, 544, 283, 294, 371, 303, 68, 47, 415, 99, 156, 168, 521, 557, 74, 381, 93, 247, 424, 464, 440, 302, 177, 409, 519, 346, 10, 378, 369, 603, 75, 575, 134, 118, 115, 32, 359, 368, 94, 171, 196, 396, 137, 40, 293, 435, 78, 154, 22, 594, 364, 386, 108, 288, 71, 79, 338, 230, 318, 57, 23, 148, 398, 204, 226, 242, 160, 527, 332, 347, 405, 21, 260, 468, 52, 444, 337, 428, 297, 514, 138, 385, 300, 251, 345, 411, 207, 492, 535, 259, 72, 572, 11, 265, 4, 19, 56, 562, 20, 114, 77, 87, 178, 577, 458, 282, 49, 189, 128, 441, 229, 190, 17, 219, 199, 587, 499, 3, 358, 455, 91, 35, 263, 2, 1, 200, 145, 239, 264, 163, 421, 113, 42, 223, 227, 340, 336, 34, 564, 448, 122, 453, 484, 136, 459, 132, 258, 80, 127, 8, 121, 187, 209, 50, 140, 36, 6, 39, 387, 245, 139, 152, 5, 173, 63, 372, 501, 38, 238, 106, 551, 97, 456, 211, 379, 58, 269, 76, 407, 172, 534, 149, 84, 382, 321, 102, 598, 179, 429, 214, 249, 299, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.36", "10 0.41", "11 -0.14", "12 -0.14", "13 0.27", "14 0.27", "15 0.14", "16 0.14", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.36", "20 0.14", "21 -0.15", "22 0.27", "23 -0.15", "24 0.27", "25 -0.14", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.36", "30 0.08", "31 0.08", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 0.08", "39 -0.15", "4 -0.36", "40 -0.15", "41 -0.15", "42 0.08", "43 0.28", "44 0.28", "45 0.28", "46 0.28", "5 -0.17", "6 -0.53", "61 0.15", "65 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "8 -0.81", "9 0.41", "90 0.45" } }, { 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 { 116, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 8 cation", "6 11 17 21 26 29 31 rings", "6 12 18 23 28 30 32 rings", "6 25 33 34 37 41 42 rings", "6 27 35 36 38 39 40 rings", "6 7 9 11 13 15 17 rings", "6 8 10 12 14 16 18 rings" } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }