PC-Compounds ::= { { id { id cid 16063765 }, 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 }, element { f, f, f, f, f, f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 25, 26, 26, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41 }, aid2 { 42, 43, 43, 43, 44, 44, 44, 27, 13, 15, 18, 16, 19, 20, 20, 24, 23, 27, 32, 14, 16, 45, 17, 46, 47, 17, 48, 49, 50, 51, 52, 53, 19, 54, 55, 56, 57, 21, 22, 58, 23, 26, 24, 59, 27, 28, 29, 30, 31, 33, 34, 35, 60, 61, 62, 63, 64, 65, 38, 39, 66, 67, 68, 40, 69, 36, 70, 37, 71, 41, 44, 41, 43, 42, 72, 73, 74, 75, 42, 76, 77 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 14, bottom 16, below 45, 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 }, conformers { { x { { -6293, 10, -4 }, { 7172, 10, -3 }, { 69993, 10, -4 }, { 80715, 10, -4 }, { 26277, 10, -4 }, { 47271, 10, -4 }, { 36448, 10, -4 }, { 7214, 10, -4 }, { -73592, 10, -4 }, { -47184, 10, -4 }, { -2382, 10, -3 }, { 6089, 10, -4 }, { -70354, 10, -4 }, { -80645, 10, -4 }, { -88074, 10, -4 }, { -55777, 10, -4 }, { -92965, 10, -4 }, { -65974, 10, -4 }, { -50966, 10, -4 }, { -33769, 10, -4 }, { -30867, 10, -4 }, { -17587, 10, -4 }, { -7421, 10, -4 }, { -11032, 10, -4 }, { 28165, 10, -4 }, { -14653, 10, -4 }, { 13112, 10, -4 }, { 37252, 10, -4 }, { 32829, 10, -4 }, { 29369, 10, -4 }, { -13211, 10, -4 }, { 13346, 10, -4 }, { -13274, 10, -4 }, { 33497, 10, -4 }, { 48754, 10, -4 }, { 41756, 10, -4 }, { 57012, 10, -4 }, { -10388, 10, -4 }, { -1462, 10, -3 }, { -10451, 10, -4 }, { 53514, 10, -4 }, { -9007, 10, -4 }, { 69574, 10, -4 }, { 38018, 10, -4 }, { -72169, 10, -4 }, { -77353, 10, -4 }, { -82772, 10, -4 }, { -91135, 10, -4 }, { -92162, 10, -4 }, { -5357, 10, -3 }, { -53928, 10, -4 }, { -97031, 10, -4 }, { -10083, 10, -3 }, { -68187, 10, -4 }, { -6856, 10, -3 }, { -48332, 10, -4 }, { -45374, 10, -4 }, { -38885, 10, -4 }, { -3556, 10, -4 }, { 31623, 10, -4 }, { 43409, 10, -4 }, { 27044, 10, -4 }, { 38516, 10, -4 }, { 20946, 10, -4 }, { 2965, 10, -3 }, { 22635, 10, -4 }, { 15009, 10, -4 }, { 7004, 10, -4 }, { -14374, 10, -4 }, { 24486, 10, -4 }, { 51654, 10, -4 }, { -9209, 10, -4 }, { -1856, 10, -3 }, { -21632, 10, -4 }, { -4908, 10, -4 }, { -9371, 10, -4 }, { 59951, 10, -4 } }, y { { -64551, 10, -4 }, { -12768, 10, -4 }, { 3714, 10, -4 }, { 6458, 10, -4 }, { 39723, 10, -4 }, { 45154, 10, -4 }, { 42264, 10, -4 }, { -4818, 10, -4 }, { 21752, 10, -4 }, { 11911, 10, -4 }, { 17316, 10, -4 }, { -3966, 10, -4 }, { 83, 10, -2 }, { 655, 10, -3 }, { 21795, 10, -4 }, { 764, 10, -3 }, { 13899, 10, -4 }, { 2483, 10, -3 }, { 24469, 10, -4 }, { 7911, 10, -4 }, { -5802, 10, -4 }, { -9924, 10, -4 }, { -441, 10, -4 }, { 12932, 10, -4 }, { -10218, 10, -4 }, { -24121, 10, -4 }, { -6098, 10, -4 }, { 114, 10, -4 }, { -10728, 10, -4 }, { -24737, 10, -4 }, { -30871, 10, -4 }, { -5549, 10, -4 }, { -31016, 10, -4 }, { 13327, 10, -4 }, { -4286, 10, -4 }, { 22717, 10, -4 }, { 5104, 10, -4 }, { -44531, 10, -4 }, { -23811, 10, -4 }, { -44676, 10, -4 }, { 18605, 10, -4 }, { -51434, 10, -4 }, { 706, 10, -4 }, { 37155, 10, -4 }, { 836, 10, -4 }, { 11196, 10, -4 }, { -3993, 10, -4 }, { 1668, 10, -3 }, { 31944, 10, -4 }, { -2593, 10, -4 }, { 14206, 10, -4 }, { 20539, 10, -4 }, { 684, 10, -3 }, { 17684, 10, -4 }, { 34823, 10, -4 }, { 32947, 10, -4 }, { 25568, 10, -4 }, { -13149, 10, -4 }, { 20807, 10, -4 }, { -102, 10, -3 }, { -13505, 10, -4 }, { -18062, 10, -4 }, { -2961, 10, -3 }, { -30857, 10, -4 }, { -25352, 10, -4 }, { -6, 10, -4 }, { -16157, 10, -4 }, { -1624, 10, -4 }, { -25921, 10, -4 }, { 16634, 10, -4 }, { -14729, 10, -4 }, { -49926, 10, -4 }, { -3066, 10, -3 }, { -15432, 10, -4 }, { -20237, 10, -4 }, { -50052, 10, -4 }, { 25927, 10, -4 } }, z { { 448, 10, -4 }, { -11404, 10, -4 }, { -25396, 10, -4 }, { -6677, 10, -4 }, { 7624, 10, -4 }, { 7211, 10, -4 }, { -11428, 10, -4 }, { 24336, 10, -4 }, { -453, 10, -4 }, { 1582, 10, -4 }, { 1693, 10, -4 }, { 1133, 10, -4 }, { -524, 10, -3 }, { -16273, 10, -4 }, { 1239, 10, -4 }, { -9616, 10, -4 }, { -10914, 10, -4 }, { 11564, 10, -4 }, { 8309, 10, -4 }, { 1474, 10, -4 }, { 1134, 10, -4 }, { 1018, 10, -4 }, { 1237, 10, -4 }, { 1571, 10, -4 }, { 13707, 10, -4 }, { 668, 10, -4 }, { 13512, 10, -4 }, { 6913, 10, -4 }, { 2854, 10, -3 }, { 849, 10, -3 }, { -11448, 10, -4 }, { -11842, 10, -4 }, { 1271, 10, -3 }, { 7205, 10, -4 }, { 824, 10, -4 }, { 1025, 10, -4 }, { -5353, 10, -4 }, { -11524, 10, -4 }, { -24552, 10, -4 }, { 12635, 10, -4 }, { -5254, 10, -4 }, { 518, 10, -4 }, { -12077, 10, -4 }, { 1131, 10, -4 }, { 2641, 10, -4 }, { -2565, 10, -3 }, { -18305, 10, -4 }, { 10452, 10, -4 }, { 1371, 10, -4 }, { -12855, 10, -4 }, { -18219, 10, -4 }, { -18622, 10, -4 }, { -8035, 10, -4 }, { 19599, 10, -4 }, { 1525, 10, -3 }, { 1854, 10, -4 }, { 17682, 10, -4 }, { 1148, 10, -4 }, { 1754, 10, -4 }, { 33508, 10, -4 }, { 29367, 10, -4 }, { 3429, 10, -3 }, { 12085, 10, -4 }, { 11922, 10, -4 }, { -2411, 10, -4 }, { -12265, 10, -4 }, { -13721, 10, -4 }, { -19866, 10, -4 }, { 22254, 10, -4 }, { 1226, 10, -3 }, { 807, 10, -4 }, { -20884, 10, -4 }, { -32157, 10, -4 }, { -24232, 10, -4 }, { -28055, 10, -4 }, { 22008, 10, -4 }, { -10073, 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 "00F51D1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1641834, 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 { 45758, 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 { "11062273 19 17689991246419899423", "11991303 11 18341326786322434303", "12342043 65 13769310992531627570", "12522641 126 18194682570978676479", "12522641 33 18337671920162857439", "12633046 712 17059228110249145122", "12788726 201 18052520356309328419", "13150687 139 18410582751248748791", "13782708 43 14331977478797251077", "14190465 44 18198605812833300545", "1454969 45 18410849933507909533", "14790565 3 18410852157957895801", "15064981 194 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10, -1 }, { -124, 10, -2 }, { 75, 10, -2 }, { -117, 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 { 1807121, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 47, 46, 12, 44, 10, 5, 39, 28, 23, 34, 35, 20, 41, 30, 36, 42, 16, 18, 40, 31, 19, 15, 25, 24, 33, 45, 29, 26, 43, 9, 37, 22, 4, 27, 17, 38, 21, 13, 11, 32, 3, 7, 8, 2, 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 { "46", "1 -0.19", "10 -0.84", "11 -0.62", "12 -0.48", "13 0.27", "15 0.27", "16 0.37", "18 0.27", "19 0.37", "2 -0.34", "20 0.41", "21 -0.15", "23 0.12", "24 0.16", "25 0.2", "27 0.57", "28 -0.14", "3 -0.34", "31 -0.14", "32 0.3", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.14", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 -0.15", "42 0.19", "43 1.16", "44 1.16", "5 -0.34", "58 0.15", "59 0.15", "6 -0.34", "69 0.15", "7 -0.34", "70 0.15", "71 0.15", "72 0.15", "76 0.15", "77 0.15", "8 -0.57", "9 -0.81" } }, { 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 { 94, 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 { "9", "1 8 acceptor", "1 9 cation", "3 10 11 20 cation", "3 25 29 30 hydrophobe", "5 9 13 14 15 17 rings", "6 11 20 21 22 23 24 rings", "6 26 31 33 38 40 42 rings", "6 28 34 35 36 37 41 rings", "6 9 10 13 16 18 19 rings" } } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }