PC-Compounds ::= { { id { id cid 60158719 }, 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 }, 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 24, 19, 21, 23, 30, 33, 32, 34, 10, 18, 19, 23, 26, 54, 10, 11, 12, 21, 13, 14, 35, 36, 15, 37, 38, 16, 17, 19, 22, 39, 16, 40, 41, 42, 43, 20, 44, 45, 20, 46, 47, 48, 49, 23, 50, 51, 25, 52, 53, 55, 56, 57, 27, 58, 59, 28, 29, 30, 60, 31, 61, 32, 32, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 19, bottom 22, below 39, 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 }, conformers { { x { { 1798, 10, -4 }, { -34076, 10, -4 }, { -18978, 10, -4 }, { 1095, 10, -3 }, { 3777, 10, -3 }, { 50205, 10, -4 }, { -36971, 10, -4 }, { 12767, 10, -4 }, { -16789, 10, -4 }, { -31835, 10, -4 }, { -10564, 10, -4 }, { -12355, 10, -4 }, { -40048, 10, -4 }, { -14313, 10, -4 }, { -20067, 10, -4 }, { -35093, 10, -4 }, { -55099, 10, -4 }, { -51384, 10, -4 }, { -29308, 10, -4 }, { -59641, 10, -4 }, { -11756, 10, -4 }, { -9111, 10, -4 }, { 5828, 10, -4 }, { 7908, 10, -4 }, { 11566, 10, -4 }, { 27186, 10, -4 }, { 33298, 10, -4 }, { 32737, 10, -4 }, { 39529, 10, -4 }, { 38405, 10, -4 }, { 45201, 10, -4 }, { 44638, 10, -4 }, { 31223, 10, -4 }, { 56382, 10, -4 }, { 325, 10, -4 }, { -14017, 10, -4 }, { -14179, 10, -4 }, { -1599, 10, -4 }, { -9649, 10, -4 }, { -1692, 10, -3 }, { -17705, 10, -4 }, { -37883, 10, -4 }, { -40262, 10, -4 }, { -59042, 10, -4 }, { -59331, 10, -4 }, { -54666, 10, -4 }, { -52911, 10, -4 }, { -70292, 10, -4 }, { -58396, 10, -4 }, { -11814, 10, -4 }, { -13633, 10, -4 }, { 16984, 10, -4 }, { 1492, 10, -4 }, { 7632, 10, -4 }, { 259, 10, -3 }, { 17627, 10, -4 }, { 17132, 10, -4 }, { 29834, 10, -4 }, { 31027, 10, -4 }, { 27748, 10, -4 }, { 40009, 10, -4 }, { 49855, 10, -4 }, { 36454, 10, -4 }, { 20621, 10, -4 }, { 3165, 10, -3 }, { 60273, 10, -4 }, { 6495, 10, -3 }, { 49124, 10, -4 } }, y { { -11673, 10, -4 }, { 28948, 10, -4 }, { -10937, 10, -4 }, { 37317, 10, -4 }, { -21179, 10, -4 }, { -19449, 10, -4 }, { 6578, 10, -4 }, { 26444, 10, -4 }, { -7481, 10, -4 }, { -5937, 10, -4 }, { 5428, 10, -4 }, { -19314, 10, -4 }, { -16245, 10, -4 }, { 17294, 10, -4 }, { -32008, 10, -4 }, { -29847, 10, -4 }, { -15002, 10, -4 }, { 7536, 10, -4 }, { 18216, 10, -4 }, { -5, 10, -2 }, { -1021, 10, -3 }, { 30286, 10, -4 }, { 31888, 10, -4 }, { -14308, 10, -4 }, { -1154, 10, -4 }, { 26541, 10, -4 }, { 14311, 10, -4 }, { 208, 10, -3 }, { 15179, 10, -4 }, { -9286, 10, -4 }, { 3814, 10, -4 }, { -8419, 10, -4 }, { -21202, 10, -4 }, { -1771, 10, -3 }, { 4349, 10, -4 }, { 7184, 10, -4 }, { -16906, 10, -4 }, { -21302, 10, -4 }, { 16083, 10, -4 }, { -402, 10, -2 }, { -35182, 10, -4 }, { -31228, 10, -4 }, { -37666, 10, -4 }, { -20108, 10, -4 }, { -20023, 10, -4 }, { 17981, 10, -4 }, { 3934, 10, -4 }, { 14, 10, -3 }, { 3669, 10, -4 }, { 30994, 10, -4 }, { 39074, 10, -4 }, { -2011, 10, -3 }, { -20407, 10, -4 }, { 22148, 10, -4 }, { 4662, 10, -4 }, { 4988, 10, -4 }, { -2831, 10, -4 }, { 27089, 10, -4 }, { 35656, 10, -4 }, { 2025, 10, -4 }, { 24643, 10, -4 }, { 5231, 10, -4 }, { -14886, 10, -4 }, { -18605, 10, -4 }, { -31454, 10, -4 }, { -27479, 10, -4 }, { -10909, 10, -4 }, { -14657, 10, -4 } }, z { { -11404, 10, -4 }, { -7595, 10, -4 }, { -21479, 10, -4 }, { -6443, 10, -4 }, { 16267, 10, -4 }, { -8531, 10, -4 }, { -2117, 10, -4 }, { 14016, 10, -4 }, { 2398, 10, -4 }, { 1618, 10, -4 }, { 7741, 10, -4 }, { 11242, 10, -4 }, { 4798, 10, -4 }, { -1067, 10, -4 }, { 7823, 10, -4 }, { 9161, 10, -4 }, { 4811, 10, -4 }, { -4958, 10, -4 }, { -3734, 10, -4 }, { 4906, 10, -4 }, { -11628, 10, -4 }, { 5108, 10, -4 }, { 3308, 10, -4 }, { -24074, 10, -4 }, { -30615, 10, -4 }, { 14944, 10, -4 }, { 874, 10, -3 }, { 15421, 10, -4 }, { -3708, 10, -4 }, { 9653, 10, -4 }, { -9476, 10, -4 }, { -2796, 10, -4 }, { 2894, 10, -3 }, { -21269, 10, -4 }, { 8227, 10, -4 }, { 18027, 10, -4 }, { 2181, 10, -3 }, { 10451, 10, -4 }, { -10938, 10, -4 }, { 14393, 10, -4 }, { -2408, 10, -4 }, { 19688, 10, -4 }, { 3465, 10, -4 }, { -4061, 10, -4 }, { 13592, 10, -4 }, { -4697, 10, -4 }, { -15211, 10, -4 }, { 2429, 10, -4 }, { 14984, 10, -4 }, { 15719, 10, -4 }, { 345, 10, -4 }, { -22116, 10, -4 }, { -30532, 10, -4 }, { 21655, 10, -4 }, { -32956, 10, -4 }, { -23893, 10, -4 }, { -39878, 10, -4 }, { 25564, 10, -4 }, { 10217, 10, -4 }, { 25055, 10, -4 }, { -903, 10, -3 }, { -19168, 10, -4 }, { 36201, 10, -4 }, { 2801, 10, -3 }, { 32764, 10, -4 }, { -24324, 10, -4 }, { -20706, 10, -4 }, { -28884, 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 "0395F2FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829608, 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 { 50818, 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 { "11828532 37 18263938785593473035", "12422481 6 17988927795013553749", "12788726 201 18336549291944681528", "13402501 40 18272376364472335276", "13726171 33 18199773421790598504", "14866123 147 18055646009905093521", "15403338 16 18188198828092004851", "15721738 202 16083083881531614403", "17349148 13 17703516583697092761", "17909252 39 18130242488862122710", "19319366 153 17749383767796556170", "19930381 70 18189604106852209267", "20764821 26 17694804929663326370", "21033648 29 17489297543061222914", "21279426 13 18410005525457005317", "23559900 14 18409738390758606038", "35225 105 18045778979898733188", "437815 12 18059584568061201184", "508706 21 17841441332219642020", "6823239 73 18413672431058064130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65453, 10, -2 }, { 1156, 10, -2 }, { 4, 10, 0 }, { 218, 10, -2 }, { 73, 10, -2 }, { 203, 10, -2 }, { 73, 10, -2 }, { -454, 10, -2 }, { 9, 10, -2 }, { -15, 10, -2 }, { -105, 10, -2 }, { -261, 10, -2 }, { -122, 10, -2 }, { 133, 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 { 1395481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 75, 46, 31, 53, 35, 15, 27, 32, 57, 23, 51, 30, 36, 47, 71, 11, 54, 59, 22, 7, 18, 52, 12, 73, 49, 2, 33, 25, 17, 64, 21, 5, 9, 16, 72, 50, 55, 42, 40, 63, 26, 20, 44, 37, 24, 62, 19, 29, 65, 58, 61, 66, 70, 74, 41, 13, 28, 34, 8, 60, 6, 43, 45, 10, 38, 67, 39, 69, 68, 14, 4, 3, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 -0.03", "13 -0.28", "14 0.06", "16 0.14", "17 0.14", "18 0.3", "19 0.57", "2 -0.57", "21 0.66", "22 0.06", "23 0.57", "24 0.28", "26 0.44", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.57", "5 -0.36", "54 0.37", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "7 -0.47", "8 -0.73", "9 0.2" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "6 27 28 29 30 31 32 rings", "6 7 10 13 17 18 20 rings", "6 7 9 10 11 14 19 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 34, 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 4 } } }