PC-Compounds ::= { { id { id cid 57123274 }, 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, cl, f, f, f, f, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 23, 23, 26, 26, 26 }, aid2 { 18, 21, 20, 24, 24, 24, 12, 17, 25, 10, 16, 26, 13, 25, 38, 39, 15, 25, 27, 14, 18, 19, 20, 23, 28, 29, 18, 24, 19, 21, 30, 22, 22, 34, 31, 32, 33, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 15, bottom 25, below 27, 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, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 13012, 10, -4 }, { -40984, 10, -4 }, { 9139, 10, -4 }, { 41209, 10, -4 }, { 49097, 10, -4 }, { 55538, 10, -4 }, { -33115, 10, -4 }, { -31348, 10, -4 }, { 34316, 10, -4 }, { 23047, 10, -4 }, { -33178, 10, -4 }, { -34129, 10, -4 }, { 14561, 10, -4 }, { 1144, 10, -4 }, { -47408, 10, -4 }, { 33236, 10, -4 }, { -2269, 10, -3 }, { 20367, 10, -4 }, { -9641, 10, -4 }, { -1121, 10, -4 }, { -24956, 10, -4 }, { -14171, 10, -4 }, { -59679, 10, -4 }, { 44424, 10, -4 }, { -32655, 10, -4 }, { 45987, 10, -4 }, { -26092, 10, -4 }, { -47846, 10, -4 }, { -48042, 10, -4 }, { -7911, 10, -4 }, { -59665, 10, -4 }, { -60198, 10, -4 }, { -68786, 10, -4 }, { -15769, 10, -4 }, { 48725, 10, -4 }, { 437, 10, -2 }, { 54078, 10, -4 }, { -34027, 10, -4 }, { -32421, 10, -4 } }, y { { 13253, 10, -4 }, { -2809, 10, -3 }, { -33708, 10, -4 }, { 22439, 10, -4 }, { 20402, 10, -4 }, { 6744, 10, -4 }, { -214, 10, -4 }, { 23083, 10, -4 }, { -5928, 10, -4 }, { -13073, 10, -4 }, { 3565, 10, -3 }, { 11514, 10, -4 }, { -7317, 10, -4 }, { -123, 10, -2 }, { 11342, 10, -4 }, { 4069, 10, -4 }, { -8696, 10, -4 }, { 3417, 10, -4 }, { -3898, 10, -4 }, { -255, 10, -2 }, { -21896, 10, -4 }, { -30297, 10, -4 }, { 11442, 10, -4 }, { 1311, 10, -3 }, { 23771, 10, -4 }, { -9321, 10, -4 }, { 12004, 10, -4 }, { 2257, 10, -4 }, { 19844, 10, -4 }, { 634, 10, -3 }, { 2882, 10, -4 }, { 20605, 10, -4 }, { 10885, 10, -4 }, { -40606, 10, -4 }, { -67, 10, -3 }, { -17815, 10, -4 }, { -1199, 10, -3 }, { 36059, 10, -4 }, { 44535, 10, -4 } }, z { { -16797, 10, -4 }, { -3029, 10, -4 }, { -5873, 10, -4 }, { -13182, 10, -4 }, { 6977, 10, -4 }, { -8589, 10, -4 }, { 5134, 10, -4 }, { 1833, 10, -3 }, { 885, 10, -3 }, { 10457, 10, -4 }, { -818, 10, -4 }, { -2768, 10, -4 }, { 1896, 10, -4 }, { 719, 10, -4 }, { -10395, 10, -4 }, { -365, 10, -4 }, { 2359, 10, -4 }, { -5122, 10, -4 }, { 3488, 10, -4 }, { -3185, 10, -4 }, { -1544, 10, -4 }, { -4316, 10, -4 }, { -1346, 10, -4 }, { -3666, 10, -4 }, { 6132, 10, -4 }, { 16656, 10, -4 }, { -10257, 10, -4 }, { -16528, 10, -4 }, { -17277, 10, -4 }, { 6733, 10, -4 }, { 5473, 10, -4 }, { 4611, 10, -4 }, { -7397, 10, -4 }, { -7368, 10, -4 }, { 2274, 10, -3 }, { 23149, 10, -4 }, { 9817, 10, -4 }, { -10921, 10, -4 }, { 4022, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0367A1CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 517003, 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 { 35529, 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 { "10411042 1 17619066578644800727", "10498660 4 18342460365129108889", "10670039 82 18339368560465925596", "12107183 9 18191011314801893010", "12173636 292 18341326811891628070", "12236239 1 18189330341774460170", "12390115 104 18271258183022669675", "12422481 6 17970334928860164384", "12596602 18 17458344152230600801", "12788726 201 18264764544490209275", "13583140 156 17274809282003109082", "13965767 371 18115591417989327540", "14294032 229 18271814506321425785", "14508225 48 17481131728385682351", "14739800 52 18126267865686152920", "14767858 380 18270381859955688029", "17818456 19 18339073796812798416", "20101258 96 17760933240072763251", "20510252 161 18271813474849065659", "20511986 3 18115007693500674016", "20715895 44 18118674427736070405", "20739085 24 17603585210470255046", "21033648 29 18200303459097452672", "21065198 48 18187076295555683874", "22149856 69 18199206023009713979", "235170 7 15267050415924381497", "23557571 272 18200318847981202023", "23559900 14 18059867134440107974", "25147074 1 18113891689752070466", "2838139 119 17387671844513188213", "350125 39 18337955726742196803", "474 4 18264487287397482731", "5104073 3 18114172068931957066", "5486654 2 18342453730459600029", "6328613 192 18261401035995105404", "7064713 232 18338508651820229040", "7808743 9 18411983567759256953", "9981440 41 18338793412911210379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48303, 10, -2 }, { 1147, 10, -2 }, { 377, 10, -2 }, { 12, 10, -1 }, { 321, 10, -2 }, { 66, 10, -2 }, { -11, 10, -2 }, { -694, 10, -2 }, { -35, 10, -2 }, { -32, 10, -1 }, { 3, 10, -1 }, { 66, 10, -2 }, { -45, 10, -2 }, { -154, 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 { 1015578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2775, 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, 127, 120, 29, 67, 104, 80, 115, 81, 125, 90, 121, 69, 45, 49, 103, 110, 60, 37, 114, 57, 123, 108, 101, 23, 129, 24, 84, 109, 41, 124, 71, 53, 117, 43, 68, 48, 64, 107, 73, 59, 119, 32, 72, 20, 126, 113, 83, 92, 98, 82, 70, 28, 34, 51, 61, 88, 122, 112, 100, 111, 54, 30, 50, 78, 91, 128, 55, 87, 79, 66, 65, 97, 19, 94, 95, 52, 75, 62, 46, 56, 106, 47, 36, 27, 74, 89, 93, 86, 8, 63, 40, 31, 22, 58, 11, 99, 25, 44, 33, 96, 12, 116, 76, 118, 14, 38, 105, 39, 77, 17, 10, 15, 26, 16, 102, 7, 6, 21, 42, 35, 9, 5, 13, 2, 18, 3, 85, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.12", "10 -0.71", "11 -0.8", "12 0.34", "13 0.23", "14 0.05", "16 -0.33", "17 0.08", "18 0.12", "19 -0.15", "2 -0.18", "20 0.19", "21 0.18", "22 -0.15", "24 1.2", "25 0.57", "26 0.26", "3 -0.19", "30 0.15", "34 0.15", "38 0.37", "39 0.37", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.57", "9 0.31" } }, { 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 { "7", "1 10 acceptor", "1 11 donor", "1 23 hydrophobe", "1 7 acceptor", "1 8 acceptor", "5 9 10 13 16 18 rings", "6 14 17 19 20 21 22 rings" } } }, count { heavy-atom 26, 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 3 } } }