PC-Compounds ::= { { id { id cid 60184577 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 38, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 40, 77, 78 }, order { 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, double, single, single, single, single, single, single, double, single, double, double, double, 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, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -44929, 10, -4 }, { 1627, 10, -4 }, { 37254, 10, -4 }, { 54682, 10, -4 }, { 28998, 10, -4 }, { -26546, 10, -4 }, { 23515, 10, -4 }, { 8233, 10, -4 }, { -3598, 10, -4 }, { 19043, 10, -4 }, { -13816, 10, -4 }, { 37787, 10, -4 }, { 3407, 10, -4 }, { 22456, 10, -4 }, { 30116, 10, -4 }, { 13647, 10, -4 }, { -6886, 10, -4 }, { 10099, 10, -4 }, { 9045, 10, -4 }, { 525, 10, -4 }, { 15376, 10, -4 }, { 52437, 10, -4 }, { 35015, 10, -4 }, { -33916, 10, -4 }, { -34635, 10, -4 }, { 3289, 10, -3 }, { 16533, 10, -4 }, { 83, 10, -4 }, { -2142, 10, -4 }, { 13221, 10, -4 }, { -43964, 10, -4 }, { -219, 10, -3 }, { 13656, 10, -4 }, { 4359, 10, -4 }, { 4292, 10, -4 }, { -39708, 10, -4 }, { -5753, 10, -3 }, { -49017, 10, -4 }, { -66838, 10, -4 }, { -62583, 10, -4 }, { 12743, 10, -4 }, { -7987, 10, -4 }, { 13879, 10, -4 }, { 24812, 10, -4 }, { -15437, 10, -4 }, { -9741, 10, -4 }, { 35655, 10, -4 }, { -2755, 10, -4 }, { 1191, 10, -3 }, { -2375, 10, -4 }, { -9944, 10, -4 }, { -15877, 10, -4 }, { 58871, 10, -4 }, { 55659, 10, -4 }, { 39242, 10, -4 }, { 24295, 10, -4 }, { 39559, 10, -4 }, { -2733, 10, -3 }, { -38796, 10, -4 }, { -37129, 10, -4 }, { -4393, 10, -3 }, { -29256, 10, -4 }, { 27436, 10, -4 }, { 40878, 10, -4 }, { 37443, 10, -4 }, { -5058, 10, -4 }, { 23898, 10, -4 }, { -9382, 10, -4 }, { 18197, 10, -4 }, { -9096, 10, -4 }, { 18704, 10, -4 }, { 2382, 10, -4 }, { 2145, 10, -4 }, { 64116, 10, -4 }, { -29226, 10, -4 }, { -60985, 10, -4 }, { -774, 10, -2 }, { -69828, 10, -4 } }, y { { 24832, 10, -4 }, { -14665, 10, -4 }, { -2299, 10, -4 }, { -17984, 10, -4 }, { -14737, 10, -4 }, { -25547, 10, -4 }, { 14642, 10, -4 }, { -27744, 10, -4 }, { -21357, 10, -4 }, { -17258, 10, -4 }, { -31813, 10, -4 }, { -25908, 10, -4 }, { -34628, 10, -4 }, { 8664, 10, -4 }, { -2929, 10, -4 }, { 16414, 10, -4 }, { -433, 10, -3 }, { 13441, 10, -4 }, { 27097, 10, -4 }, { 3615, 10, -4 }, { 2569, 10, -3 }, { -21961, 10, -4 }, { -3057, 10, -3 }, { -22298, 10, -4 }, { -34238, 10, -4 }, { 10739, 10, -4 }, { 20628, 10, -4 }, { 37839, 10, -4 }, { 1039, 10, -4 }, { 34494, 10, -4 }, { -11313, 10, -4 }, { 46719, 10, -4 }, { 17992, 10, -4 }, { 8181, 10, -4 }, { 45052, 10, -4 }, { 1933, 10, -4 }, { -14382, 10, -4 }, { 12111, 10, -4 }, { -4204, 10, -4 }, { 9042, 10, -4 }, { -35471, 10, -4 }, { -13859, 10, -4 }, { -8125, 10, -4 }, { -20559, 10, -4 }, { -39755, 10, -4 }, { -36668, 10, -4 }, { -3412, 10, -3 }, { -43413, 10, -4 }, { -38199, 10, -4 }, { -27736, 10, -4 }, { 2359, 10, -4 }, { -8517, 10, -4 }, { -3059, 10, -3 }, { -13824, 10, -4 }, { -24051, 10, -4 }, { -31577, 10, -4 }, { -40425, 10, -4 }, { -18811, 10, -4 }, { -31208, 10, -4 }, { -43739, 10, -4 }, { -29338, 10, -4 }, { -36485, 10, -4 }, { 5348, 10, -4 }, { 4618, 10, -4 }, { 19757, 10, -4 }, { 39269, 10, -4 }, { 28271, 10, -4 }, { -657, 10, -3 }, { 33259, 10, -4 }, { 55001, 10, -4 }, { 2356, 10, -3 }, { 52059, 10, -4 }, { 6086, 10, -4 }, { -15764, 10, -4 }, { 4512, 10, -4 }, { -24658, 10, -4 }, { -6592, 10, -4 }, { 16968, 10, -4 } }, z { { 3094, 10, -4 }, { -6719, 10, -4 }, { -11872, 10, -4 }, { 17636, 10, -4 }, { 5786, 10, -4 }, { -2854, 10, -4 }, { 14706, 10, -4 }, { 12631, 10, -4 }, { 4834, 10, -4 }, { 16404, 10, -4 }, { 296, 10, -4 }, { 2416, 10, -4 }, { 25477, 10, -4 }, { 2348, 10, -4 }, { -1837, 10, -4 }, { -5075, 10, -4 }, { -11637, 10, -4 }, { -18857, 10, -4 }, { 3208, 10, -4 }, { -22115, 10, -4 }, { 15549, 10, -4 }, { 4158, 10, -4 }, { -11819, 10, -4 }, { 939, 10, -3 }, { -11447, 10, -4 }, { 25075, 10, -4 }, { -29051, 10, -4 }, { 1395, 10, -4 }, { -35663, 10, -4 }, { 2621, 10, -3 }, { 7137, 10, -4 }, { 11969, 10, -4 }, { -42431, 10, -4 }, { -45734, 10, -4 }, { 24184, 10, -4 }, { 6132, 10, -4 }, { 6063, 10, -4 }, { 4051, 10, -4 }, { 3984, 10, -4 }, { 2976, 10, -4 }, { 6309, 10, -4 }, { 11521, 10, -4 }, { 19353, 10, -4 }, { 25129, 10, -4 }, { 7633, 10, -4 }, { -8679, 10, -4 }, { 937, 10, -3 }, { 23418, 10, -4 }, { 31396, 10, -4 }, { 31722, 10, -4 }, { -354, 10, -3 }, { -16202, 10, -4 }, { 2104, 10, -4 }, { -2384, 10, -4 }, { -19511, 10, -4 }, { -13789, 10, -4 }, { -13381, 10, -4 }, { 17438, 10, -4 }, { 13591, 10, -4 }, { -658, 10, -3 }, { -14513, 10, -4 }, { -20731, 10, -4 }, { 32849, 10, -4 }, { 20898, 10, -4 }, { 29269, 10, -4 }, { -8068, 10, -4 }, { -26666, 10, -4 }, { -38487, 10, -4 }, { 3577, 10, -3 }, { 10619, 10, -4 }, { -5027, 10, -3 }, { 32272, 10, -4 }, { -56159, 10, -4 }, { 18424, 10, -4 }, { 7166, 10, -4 }, { 6825, 10, -4 }, { 3148, 10, -4 }, { 1357, 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 "0396580100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1236457, 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 { 50837, 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 { "10439779 11 18124864914154437378", "11456790 92 18338813217458872329", "11582403 64 16623776571342996376", "12156800 1 17480615679374088022", "12788726 201 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-353, 10, -2 }, { -303, 10, -2 }, { 243, 10, -2 }, { -46, 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 { 1694284, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4319, 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, 41, 21, 42, 51, 37, 23, 49, 19, 31, 7, 24, 45, 52, 48, 11, 47, 27, 36, 30, 5, 2, 40, 15, 3, 8, 25, 28, 13, 16, 26, 29, 35, 14, 20, 50, 10, 44, 12, 32, 18, 43, 6, 34, 4, 22, 39, 38, 33, 17, 9, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.19", "39 -0.15", "4 -0.68", "40 -0.15", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 { 72, 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 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 34 rings", "6 19 21 28 30 32 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }