PC-Compound ::= { id { id cid 60193986 }, 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 }, element { f, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 32, 18, 20, 60, 29, 35, 9, 10, 16, 11, 14, 18, 13, 19, 25, 9, 10, 11, 12, 38, 39, 36, 37, 40, 41, 13, 15, 14, 20, 42, 19, 24, 26, 43, 44, 18, 21, 22, 45, 27, 46, 47, 23, 50, 51, 23, 48, 49, 52, 53, 28, 54, 55, 56, 57, 30, 31, 29, 58, 29, 59, 32, 61, 33, 62, 34, 34, 63, 64, 65, 66, 67 }, order { 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 20, bottom 13, below 42, parity counterclockwise, 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 }, conformers { { x { { 53928, 10, -4 }, { -163, 10, -2 }, { -30359, 10, -4 }, { -44407, 10, -4 }, { 20421, 10, -4 }, { -8921, 10, -4 }, { -35352, 10, -4 }, { 1173, 10, -4 }, { 12247, 10, -4 }, { 8271, 10, -4 }, { 208, 10, -3 }, { -13375, 10, -4 }, { -23695, 10, -4 }, { -22822, 10, -4 }, { -18781, 10, -4 }, { 28099, 10, -4 }, { 7612, 10, -4 }, { -6891, 10, -4 }, { -3267, 10, -3 }, { -26887, 10, -4 }, { 9794, 10, -4 }, { 15328, 10, -4 }, { 22183, 10, -4 }, { -13649, 10, -4 }, { -48659, 10, -4 }, { 41201, 10, -4 }, { -41521, 10, -4 }, { -22398, 10, -4 }, { -36121, 10, -4 }, { 41501, 10, -4 }, { 53039, 10, -4 }, { 5364, 10, -3 }, { 65178, 10, -4 }, { 65478, 10, -4 }, { -58366, 10, -4 }, { 3889, 10, -4 }, { 9483, 10, -4 }, { 16773, 10, -4 }, { 9684, 10, -4 }, { 11864, 10, -4 }, { 95, 10, -3 }, { -29403, 10, -4 }, { 22636, 10, -4 }, { 30197, 10, -4 }, { 13293, 10, -4 }, { -35613, 10, -4 }, { -18818, 10, -4 }, { 9021, 10, -4 }, { 2223, 10, -3 }, { 11837, 10, -4 }, { 1979, 10, -4 }, { 24034, 10, -4 }, { 31418, 10, -4 }, { -3011, 10, -4 }, { -55319, 10, -4 }, { -48655, 10, -4 }, { -5205, 10, -3 }, { -52109, 10, -4 }, { -18336, 10, -4 }, { -32875, 10, -4 }, { 32384, 10, -4 }, { 52961, 10, -4 }, { 74396, 10, -4 }, { 74927, 10, -4 }, { -62293, 10, -4 }, { -60661, 10, -4 }, { -63447, 10, -4 } }, y { { 34944, 10, -4 }, { -44215, 10, -4 }, { -39069, 10, -4 }, { 48244, 10, -4 }, { 3196, 10, -4 }, { -25247, 10, -4 }, { 894, 10, -4 }, { -2832, 10, -4 }, { 6568, 10, -4 }, { -98, 10, -3 }, { -16913, 10, -4 }, { 2623, 10, -4 }, { -6231, 10, -4 }, { -20991, 10, -4 }, { 15549, 10, -4 }, { 12662, 10, -4 }, { -42106, 10, -4 }, { -3741, 10, -3 }, { 14179, 10, -4 }, { -25365, 10, -4 }, { -56346, 10, -4 }, { -46629, 10, -4 }, { -57173, 10, -4 }, { 28314, 10, -4 }, { -4603, 10, -4 }, { 1573, 10, -3 }, { 24946, 10, -4 }, { 39158, 10, -4 }, { 37487, 10, -4 }, { 24076, 10, -4 }, { 10231, 10, -4 }, { 26923, 10, -4 }, { 13079, 10, -4 }, { 21423, 10, -4 }, { 45885, 10, -4 }, { 6729, 10, -4 }, { -10069, 10, -4 }, { 3579, 10, -4 }, { 17163, 10, -4 }, { -21204, 10, -4 }, { -16408, 10, -4 }, { -25812, 10, -4 }, { 22067, 10, -4 }, { 8817, 10, -4 }, { -34834, 10, -4 }, { -19926, 10, -4 }, { -24026, 10, -4 }, { -50932, 10, -4 }, { -39473, 10, -4 }, { -57032, 10, -4 }, { -63579, 10, -4 }, { -66885, 10, -4 }, { -53635, 10, -4 }, { 29923, 10, -4 }, { 9, 10, -4 }, { -15368, 10, -4 }, { -239, 10, -3 }, { 23098, 10, -4 }, { 48971, 10, -4 }, { -41687, 10, -4 }, { 28507, 10, -4 }, { 3695, 10, -4 }, { 8795, 10, -4 }, { 23641, 10, -4 }, { 39126, 10, -4 }, { 42456, 10, -4 }, { 55493, 10, -4 } }, z { { 21829, 10, -4 }, { -9529, 10, -4 }, { 18382, 10, -4 }, { -5351, 10, -4 }, { -574, 10, -3 }, { 1653, 10, -4 }, { 2672, 10, -4 }, { 678, 10, -4 }, { 6086, 10, -4 }, { -12995, 10, -4 }, { 6978, 10, -4 }, { 965, 10, -4 }, { 2956, 10, -4 }, { 4748, 10, -4 }, { -1204, 10, -4 }, { -13079, 10, -4 }, { -7078, 10, -4 }, { -5157, 10, -4 }, { 124, 10, -4 }, { 18808, 10, -4 }, { -12604, 10, -4 }, { 5495, 10, -4 }, { -3444, 10, -4 }, { -4321, 10, -4 }, { 4257, 10, -4 }, { -6324, 10, -4 }, { -123, 10, -3 }, { -5708, 10, -4 }, { -4137, 10, -4 }, { 4848, 10, -4 }, { -11243, 10, -4 }, { 11104, 10, -4 }, { -499, 10, -3 }, { 6185, 10, -4 }, { -3633, 10, -4 }, { -19472, 10, -4 }, { -18981, 10, -4 }, { 15608, 10, -4 }, { 6926, 10, -4 }, { 4945, 10, -4 }, { 17866, 10, -4 }, { -2581, 10, -4 }, { -1464, 10, -3 }, { -23152, 10, -4 }, { -13083, 10, -4 }, { 22529, 10, -4 }, { 26084, 10, -4 }, { 13365, 10, -4 }, { 10023, 10, -4 }, { -23322, 10, -4 }, { -10003, 10, -4 }, { 1209, 10, -4 }, { -8171, 10, -4 }, { -5759, 10, -4 }, { -3084, 10, -4 }, { 2506, 10, -4 }, { 14408, 10, -4 }, { 45, 10, -4 }, { -8042, 10, -4 }, { 27402, 10, -4 }, { 8753, 10, -4 }, { -19925, 10, -4 }, { -8816, 10, -4 }, { 11057, 10, -4 }, { -11306, 10, -4 }, { 6514, 10, -4 }, { -4963, 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 "03967CC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096534, 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 { 61082, 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 { "10050765 1 18193278486704008365", "10290309 65 18411986844961767368", "10319688 45 17906732862549419588", "10319926 262 18338789109770886344", "10411042 1 17831027084694008379", "10864689 126 18196102054324538470", "10930396 42 17910089628346510320", "10940486 97 18189909797883449412", "11049842 53 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21 18339354266499156056", "5265222 85 18191893243723563806", "5776283 40 17903374614255929158", "6673363 416 17111580437901013548", "6700243 42 17261356933562934780", "9896288 288 18335143149986072874", "9981440 41 18408889524974766849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68046, 10, -2 }, { 1209, 10, -2 }, { 907, 10, -2 }, { 127, 10, -2 }, { 975, 10, -2 }, { 1047, 10, -2 }, { -36, 10, -2 }, { -201, 10, -1 }, { -121, 10, -2 }, { -36, 10, -2 }, { 78, 10, -2 }, { 76, 10, -2 }, { 29, 10, -2 }, { 348, 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 { 1490426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3743, 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, 43, 6, 44, 18, 16, 12, 34, 22, 45, 40, 21, 10, 23, 3, 13, 47, 36, 14, 25, 38, 7, 41, 42, 37, 19, 27, 20, 28, 26, 15, 29, 17, 39, 9, 32, 2, 24, 31, 46, 8, 11, 33, 35, 30, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.19", "10 0.21", "11 0.3", "12 -0.16", "13 -0.33", "14 0.48", "16 0.41", "17 0.05", "18 0.58", "19 -0.15", "2 -0.57", "20 0.28", "24 -0.15", "25 0.26", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.19", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.36", "5 -0.69", "54 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 0.05", "8 0.16", "9 0.21" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "4 17 21 22 23 rings", "4 5 8 9 10 rings", "5 7 12 13 15 19 rings", "6 15 19 24 27 28 29 rings", "6 26 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 } }