PC-Compounds ::= { { id { id cid 57395675 }, 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 }, element { cl, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 9, 7, 12, 11, 32, 11, 7, 8, 21, 22, 11, 23, 9, 10, 13, 14, 24, 16, 17, 15, 25, 15, 26, 27, 18, 28, 19, 29, 20, 30, 20, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 11, below 23, parity any, 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 }, conformers { { x { { -50527, 10, -4 }, { 31591, 10, -4 }, { -1338, 10, -4 }, { 11514, 10, -4 }, { 1046, 10, -4 }, { 2, 10, 0 }, { 5713, 10, -4 }, { 20267, 10, -4 }, { 26144, 10, -4 }, { 14629, 10, -4 }, { 5754, 10, -4 }, { -12796, 10, -4 }, { 26382, 10, -4 }, { 14866, 10, -4 }, { 20743, 10, -4 }, { -2339, 10, -3 }, { -13872, 10, -4 }, { -35057, 10, -4 }, { -25538, 10, -4 }, { -36131, 10, -4 }, { 25102, 10, -4 }, { 25786, 10, -4 }, { 678, 10, -4 }, { 10102, 10, -4 }, { 30957, 10, -4 }, { 10491, 10, -4 }, { 20929, 10, -4 }, { -22743, 10, -4 }, { -5687, 10, -4 }, { -43239, 10, -4 }, { -26236, 10, -4 }, { 11445, 10, -4 } }, y { { 18694, 10, -4 }, { 4937, 10, -4 }, { -11468, 10, -4 }, { -37816, 10, -4 }, { -38036, 10, -4 }, { -11018, 10, -4 }, { -1669, 10, -3 }, { 3883, 10, -4 }, { 11204, 10, -4 }, { 10496, 10, -4 }, { -31793, 10, -4 }, { -444, 10, -3 }, { 25138, 10, -4 }, { 2443, 10, -3 }, { 31752, 10, -4 }, { -10617, 10, -4 }, { 8891, 10, -4 }, { -3463, 10, -4 }, { 16046, 10, -4 }, { 987, 10, -3 }, { -14545, 10, -4 }, { -15019, 10, -4 }, { -14259, 10, -4 }, { 4957, 10, -4 }, { 30835, 10, -4 }, { 29579, 10, -4 }, { 42601, 10, -4 }, { -21023, 10, -4 }, { 13752, 10, -4 }, { -8411, 10, -4 }, { 26425, 10, -4 }, { -47591, 10, -4 } }, z { { -3296, 10, -4 }, { 17235, 10, -4 }, { 8053, 10, -4 }, { -12594, 10, -4 }, { 7547, 10, -4 }, { -2995, 10, -4 }, { -3142, 10, -4 }, { -3602, 10, -4 }, { 6713, 10, -4 }, { -14513, 10, -4 }, { -1869, 10, -4 }, { 5397, 10, -4 }, { 6119, 10, -4 }, { -15107, 10, -4 }, { -4791, 10, -4 }, { -1252, 10, -4 }, { 9355, 10, -4 }, { -3942, 10, -4 }, { 6666, 10, -4 }, { 18, 10, -4 }, { 6063, 10, -4 }, { -11419, 10, -4 }, { -12594, 10, -4 }, { -2269, 10, -3 }, { 14153, 10, -4 }, { -2361, 10, -3 }, { -5254, 10, -4 }, { -4312, 10, -4 }, { 14587, 10, -4 }, { -9111, 10, -4 }, { 9819, 10, -4 }, { -1177, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BC9DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516373, 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 { 30513, 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 { "10090160 65 18337378457468349455", "104564 63 16608028811505980255", "10871710 139 16676704930610885725", "11140007 195 14346344641980513257", "11370993 70 18339071696278813525", "11640471 11 17680708434465229404", "12173636 292 18194401315260796325", "12403259 327 16660364770704317089", "12788726 201 17615683372474843346", "13140716 1 18410018749212624849", "13538477 17 17831576853266034988", "13583140 156 16951954266552840987", "15420108 30 18127103343587476810", "18186145 218 18272104815365550977", "20715895 44 18261936506584444613", "21330990 113 18195525884054792218", "21524375 3 18189617309586528930", "22749437 52 18409727400296420221", "23419403 2 17464226372014650566", "23557571 272 17336199628892056624", "23558518 356 18191863633544570594", "23559900 14 18341609261899527411", "23598291 2 17697047942000336635", "257057 1 17546165203567406931", "2748010 2 18192454036727760287", "3060560 45 18340206302089367318", "350125 39 18193862524092583530", "352729 6 18267306623673080059", "474 4 18408604747405653609", "6443956 14 18193840340580932772", "7164475 11 17690839386480645158", "7364860 26 18198623233389295059", "7832392 63 18052545365665951097", "81228 2 17187590758068123186", "84936 182 18343303656367697145", "9981440 41 18339355387379093153" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38858, 10, -2 }, { 628, 10, -2 }, { 43, 10, -1 }, { 121, 10, -2 }, { 762, 10, -2 }, { 348, 10, -2 }, { -6, 10, -2 }, { -506, 10, -2 }, { 9, 10, -2 }, { -246, 10, -2 }, { -75, 10, -2 }, { -72, 10, -2 }, { -25, 10, -2 }, { 13, 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 { 821281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 52, 47, 46, 81, 42, 15, 49, 73, 80, 14, 44, 53, 90, 29, 69, 78, 38, 61, 39, 83, 17, 88, 41, 23, 50, 6, 37, 2, 45, 9, 76, 48, 30, 70, 54, 87, 84, 89, 51, 63, 43, 55, 67, 65, 68, 57, 13, 40, 86, 36, 5, 20, 8, 92, 59, 91, 56, 77, 75, 22, 79, 64, 32, 26, 35, 58, 18, 60, 4, 21, 27, 28, 82, 62, 66, 34, 10, 25, 11, 16, 7, 3, 72, 33, 24, 74, 12, 31, 19, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 0.66", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.18", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.5", "4 -0.65", "5 -0.57", "6 0.14", "7 0.34", "8 -0.14", "9 0.19" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 11 anion", "6 12 16 17 18 19 20 rings", "6 8 9 10 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }