PC-Compounds ::= { { id { id cid 70694695 }, 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 }, element { cl, f, f, o, o, n, n, n, 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 }, isotope { { aid 2, value 18 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 21, 23, 24, 13, 17, 14, 25, 11, 16, 28, 10, 18, 11, 18, 10, 11, 12, 15, 13, 26, 14, 15, 27, 19, 20, 23, 29, 30, 31, 21, 32, 22, 33, 24, 24, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 53636, 10, -4 }, { -4707, 10, -3 }, { 65778, 10, -4 }, { -35026, 10, -4 }, { -48881, 10, -4 }, { 13595, 10, -4 }, { -8216, 10, -4 }, { 1276, 10, -3 }, { -7798, 10, -4 }, { -14673, 10, -4 }, { 5983, 10, -4 }, { -14654, 10, -4 }, { -28452, 10, -4 }, { -35369, 10, -4 }, { -28479, 10, -4 }, { 26826, 10, -4 }, { -31245, 10, -4 }, { 5147, 10, -4 }, { 32962, 10, -4 }, { 3384, 10, -3 }, { 46112, 10, -4 }, { 4699, 10, -3 }, { -43228, 10, -4 }, { 53126, 10, -4 }, { -53664, 10, -4 }, { -9412, 10, -4 }, { -34063, 10, -4 }, { 9367, 10, -4 }, { -2322, 10, -3 }, { -27707, 10, -4 }, { 10291, 10, -4 }, { 27537, 10, -4 }, { 29185, 10, -4 }, { 52455, 10, -4 }, { -40842, 10, -4 }, { -51731, 10, -4 }, { -64584, 10, -4 }, { -50704, 10, -4 }, { -49884, 10, -4 } }, y { { 3335, 10, -4 }, { -3951, 10, -3 }, { -14932, 10, -4 }, { -14693, 10, -4 }, { 8822, 10, -4 }, { -74, 10, -3 }, { 33542, 10, -4 }, { 22508, 10, -4 }, { 9823, 10, -4 }, { 2178, 10, -3 }, { 10903, 10, -4 }, { -2416, 10, -4 }, { -2806, 10, -4 }, { 8967, 10, -4 }, { 211, 10, -2 }, { -4322, 10, -4 }, { -24893, 10, -4 }, { 33266, 10, -4 }, { 691, 10, -4 }, { -12891, 10, -4 }, { -2868, 10, -4 }, { -16447, 10, -4 }, { -33718, 10, -4 }, { -11437, 10, -4 }, { 6934, 10, -4 }, { -11709, 10, -4 }, { 3022, 10, -3 }, { -6648, 10, -4 }, { -30823, 10, -4 }, { -20565, 10, -4 }, { 42772, 10, -4 }, { 7265, 10, -4 }, { -16863, 10, -4 }, { -23114, 10, -4 }, { -41665, 10, -4 }, { -27915, 10, -4 }, { 6466, 10, -4 }, { 15355, 10, -4 }, { -2431, 10, -4 } }, z { { 23398, 10, -4 }, { -3756, 10, -4 }, { 3465, 10, -4 }, { -3971, 10, -4 }, { 1283, 10, -4 }, { -8299, 10, -4 }, { -427, 10, -4 }, { -4783, 10, -4 }, { -3951, 10, -4 }, { -1303, 10, -4 }, { -5594, 10, -4 }, { -4844, 10, -4 }, { -3097, 10, -4 }, { -471, 10, -4 }, { 402, 10, -4 }, { -5272, 10, -4 }, { 5263, 10, -4 }, { -2214, 10, -4 }, { 6209, 10, -4 }, { -13753, 10, -4 }, { 9208, 10, -4 }, { -10755, 10, -4 }, { 7949, 10, -4 }, { 726, 10, -4 }, { 14585, 10, -4 }, { -6902, 10, -4 }, { 246, 10, -3 }, { -15406, 10, -4 }, { 75, 10, -3 }, { 14699, 10, -4 }, { -1493, 10, -4 }, { 12964, 10, -4 }, { -22737, 10, -4 }, { -1736, 10, -3 }, { 15064, 10, -4 }, { 11638, 10, -4 }, { 14265, 10, -4 }, { 20921, 10, -4 }, { 18799, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436B72700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 961861, 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 { 40772, 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 { "10319926 262 18052801578357092746", "1100329 8 18409174316146271201", "11045977 3 18130779006848729112", "11370993 144 17345759568788675192", "12107183 9 18269012993738835331", "12236239 1 17313674728995869836", "12553582 1 18335136458247371813", "12633257 1 18337966644496205381", "12788726 201 18042687200066681656", "12990986 174 18408888459701733295", "13140716 1 18341056310793663761", "13540713 5 18194136320358794157", "13911987 19 14419575419779291374", "14341114 176 18272087150597722376", "14844126 61 18409729564928484003", "14866123 147 18336273409860182043", "15042514 8 18410299116583521575", "15163728 17 10303548215975366161", "15348495 7 18201434787890436618", "15537594 2 17895196567017339066", "17138139 8 17531242915740401890", "17349148 13 17095807612358985328", "17492 89 18194123156073126047", "1813 80 17822296751731693732", "19141452 34 18131350791417509461", "200 152 15719679745386923908", "20567600 70 18117553144518033954", "20600515 1 18271259230763003749", "21033648 29 17345456116348468280", "22122407 14 15769773550386738827", "23366157 5 17970072359739550189", "23557571 272 18270963423801900140", "23559900 14 18411696595425159628", "23622692 118 18267582584476096751", "312425 54 18201719518220502490", "335352 9 18409733937748192165", "3421961 26 18122911099139982367", "3882209 13 17263535091166716326", "4073 2 18341613681742914146", "4409770 3 18042960983384875165", "5104073 3 18343024440438062129", "5486654 36 18261120716032365971", "56633871 153 18340499889253933579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47513, 10, -2 }, { 1338, 10, -2 }, { 377, 10, -2 }, { 126, 10, -2 }, { 865, 10, -2 }, { 9, 10, -1 }, { -58, 10, -2 }, { 918, 10, -2 }, { -468, 10, -2 }, { -522, 10, -2 }, { 14, 10, -2 }, { 15, 10, -1 }, { 15, 10, -2 }, { 84, 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 { 102369, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 118, 46, 45, 83, 107, 24, 70, 13, 89, 37, 96, 4, 30, 75, 82, 59, 85, 87, 67, 28, 32, 63, 16, 34, 68, 79, 2, 106, 50, 122, 84, 109, 104, 72, 56, 29, 121, 57, 78, 38, 14, 55, 115, 73, 64, 100, 111, 60, 23, 76, 11, 88, 54, 81, 105, 17, 86, 10, 31, 101, 52, 93, 35, 48, 9, 120, 103, 77, 69, 58, 114, 51, 44, 41, 95, 119, 18, 15, 39, 112, 62, 65, 71, 33, 108, 74, 12, 21, 61, 90, 3, 91, 92, 43, 27, 25, 97, 66, 26, 99, 40, 22, 20, 102, 19, 53, 36, 110, 8, 98, 7, 113, 42, 6, 80, 117, 5, 94, 116, 49, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.31", "11 0.41", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 0.1", "17 0.28", "18 0.47", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.18", "22 -0.15", "23 0.34", "24 0.19", "25 0.28", "26 0.15", "27 0.15", "28 0.4", "3 -0.19", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.36", "6 -0.6", "7 -0.62", "8 -0.62" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 6 8 11 cation", "3 7 8 18 cation", "6 16 19 20 21 22 24 rings", "6 7 8 9 10 11 18 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 3 } } }