PC-Compounds ::= { { id { id cid 68832 }, 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 }, element { cl, cl, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 17, 19, 8, 11, 15, 10, 12, 9, 19, 7, 11, 15, 9, 14, 10, 13, 12, 23, 24, 17, 18, 16, 25, 26, 19, 27, 20, 21, 28, 22, 29, 22, 30, 31 }, order { single, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -9542, 10, -4 }, { -13175, 10, -4 }, { 24545, 10, -4 }, { 1309, 10, -4 }, { -6157, 10, -4 }, { 34458, 10, -4 }, { 41622, 10, -4 }, { 15421, 10, -4 }, { 241, 10, -3 }, { -4162, 10, -4 }, { 24443, 10, -4 }, { 14979, 10, -4 }, { -18368, 10, -4 }, { 19411, 10, -4 }, { 35773, 10, -4 }, { 10699, 10, -4 }, { -21654, 10, -4 }, { -28316, 10, -4 }, { -1811, 10, -4 }, { -35063, 10, -4 }, { -41724, 10, -4 }, { -45098, 10, -4 }, { 17325, 10, -4 }, { 16099, 10, -4 }, { 29356, 10, -4 }, { 39055, 10, -4 }, { 13816, 10, -4 }, { -25814, 10, -4 }, { -37861, 10, -4 }, { -49537, 10, -4 }, { -55538, 10, -4 } }, y { { 17454, 10, -4 }, { -42784, 10, -4 }, { 1912, 10, -4 }, { 15537, 10, -4 }, { -18004, 10, -4 }, { 20968, 10, -4 }, { 14839, 10, -4 }, { -8819, 10, -4 }, { -7509, 10, -4 }, { 5555, 10, -4 }, { 13049, 10, -4 }, { 14684, 10, -4 }, { 7378, 10, -4 }, { -21388, 10, -4 }, { 337, 10, -3 }, { -32195, 10, -4 }, { 12666, 10, -4 }, { 3592, 10, -4 }, { -30029, 10, -4 }, { 14191, 10, -4 }, { 5118, 10, -4 }, { 10416, 10, -4 }, { 2396, 10, -3 }, { 6599, 10, -4 }, { -23163, 10, -4 }, { -3796, 10, -4 }, { -41997, 10, -4 }, { -531, 10, -4 }, { 18302, 10, -4 }, { 2182, 10, -4 }, { 11603, 10, -4 } }, z { { 21179, 10, -4 }, { -1777, 10, -4 }, { 1664, 10, -4 }, { -12869, 10, -4 }, { -4558, 10, -4 }, { -3206, 10, -4 }, { 6785, 10, -4 }, { 1347, 10, -4 }, { -3583, 10, -4 }, { -6815, 10, -4 }, { -6413, 10, -4 }, { -17649, 10, -4 }, { -259, 10, -3 }, { 6024, 10, -4 }, { 9389, 10, -4 }, { 5204, 10, -4 }, { 9837, 10, -4 }, { -1154, 10, -3 }, { -231, 10, -4 }, { 13367, 10, -4 }, { -8009, 10, -4 }, { 4444, 10, -4 }, { -22993, 10, -4 }, { -24976, 10, -4 }, { 10017, 10, -4 }, { 16786, 10, -4 }, { 8655, 10, -4 }, { -21279, 10, -4 }, { 23034, 10, -4 }, { -14957, 10, -4 }, { 7191, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00010CE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 745801, 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 { 43169, 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 { "10064457 181 18412547625972314312", "10090160 65 18410003317774821139", "104564 63 17903926895600536982", "10493431 412 18337105773830712092", "1100329 8 18196087961328447265", "11370993 70 18408881828514736985", "11578080 2 16336446566434025156", "11640471 11 18059019376050812713", "12035758 1 18337664201800996618", "12156800 1 17833232657669309523", "12390115 104 18121790679933637092", "12553582 1 17544760032356036991", "12592029 89 18259705597043053369", "12788726 201 17688604074677020886", "13140716 1 18334570265915824354", "13583140 156 16443887436495616671", "14787075 74 18058440079641402933", "15309172 13 18334858315944048741", "16752209 62 18047479112411529222", "16945 1 18261393304157076276", "17138139 8 17840553176301923767", "1813 80 17623861119187542918", "19591789 44 18048874096720939982", "19765921 60 18202566159564625433", "20157964 124 18193552269479298885", "204376 136 18335984250310843404", "20510252 161 17907296903345555778", "20600515 1 15236125981441769237", "20642791 105 18047454897196133427", "20645477 70 18115858599900050015", "20715895 44 17191508902726001569", "20739085 24 18117849802066888428", "21524375 3 18272929423284716436", "221357 26 10519703355028188451", "2255824 54 18195533592693303023", "23184049 59 18186796968041301180", "23419403 2 16769292502867756403", "23557571 272 17985837162043024862", "23559900 14 17978504239929968465", "25147074 1 17752199754883196564", "283562 15 17832139803251364794", "392239 28 18130223882288298283", "427121 178 18272380766824213832", "4340502 62 18411149030645427289", "474 4 18411139104237690257", "57527358 35 12164308579210981745", "58807428 26 18334562556454621042", "59755656 520 18413109480814518324", "633830 44 18130514045762691973", "6438718 38 17841727492910973823", "7097593 13 17407687207797403875", "81228 2 17759821616072047398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43158, 10, -2 }, { 654, 10, -2 }, { 382, 10, -2 }, { 143, 10, -2 }, { 253, 10, -2 }, { 567, 10, -2 }, { 18, 10, -2 }, { -449, 10, -2 }, { 96, 10, -2 }, { -108, 10, -2 }, { 26, 10, -2 }, { 39, 10, -2 }, { -91, 10, -2 }, { -96, 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 { 948111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2328, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 5, 6, 8, 7, 3, 2 } } } } }, 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 0.28", "11 0.01", "12 0.43", "13 0.09", "14 -0.15", "15 0.04", "16 -0.15", "17 0.18", "18 -0.15", "19 0.49", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "4 -0.7", "5 -0.62", "6 -0.34", "7 -0.34", "8 -0.02", "9 0.4" } }, { 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 { 12, 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 { "8", "1 4 acceptor", "1 5 acceptor", "3 3 6 11 cation", "3 3 7 15 cation", "5 3 6 7 11 15 rings", "6 13 17 18 20 21 22 rings", "6 5 8 9 14 16 19 rings", "7 3 4 8 9 10 11 12 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }