PC-Compounds ::= { { id { id cid 21593026 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 9, 10, 5, 14, 24, 5, 7, 9, 10, 8, 9, 12, 11, 22, 23, 10, 13, 15, 25, 16, 26, 17, 27, 20, 28, 29, 18, 19, 17, 30, 31, 32, 33, 34, 35, 36, 37, 21, 38, 39, 40 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 40 }, conformers { { x { { 11555, 10, -4 }, { 9374, 10, -4 }, { -14135, 10, -4 }, { -2058, 10, -4 }, { -2714, 10, -4 }, { 23315, 10, -4 }, { -14024, 10, -4 }, { 22728, 10, -4 }, { 10998, 10, -4 }, { 9786, 10, -4 }, { -2024, 10, -3 }, { 35697, 10, -4 }, { 34531, 10, -4 }, { -16447, 10, -4 }, { -32667, 10, -4 }, { 47433, 10, -4 }, { 46851, 10, -4 }, { -38353, 10, -4 }, { -421, 10, -2 }, { -31133, 10, -4 }, { -38398, 10, -4 }, { -20866, 10, -4 }, { -11289, 10, -4 }, { -22437, 10, -4 }, { -13873, 10, -4 }, { 36414, 10, -4 }, { 34348, 10, -4 }, { -12457, 10, -4 }, { -11559, 10, -4 }, { 57025, 10, -4 }, { 55989, 10, -4 }, { -47142, 10, -4 }, { -41295, 10, -4 }, { -31062, 10, -4 }, { -39097, 10, -4 }, { -51805, 10, -4 }, { -43734, 10, -4 }, { -36114, 10, -4 }, { -33936, 10, -4 }, { -49022, 10, -4 } }, y { { 24273, 10, -4 }, { -23729, 10, -4 }, { -12934, 10, -4 }, { 6312, 10, -4 }, { -5801, 10, -4 }, { 6519, 10, -4 }, { 14063, 10, -4 }, { -5995, 10, -4 }, { 1324, 10, -3 }, { -12685, 10, -4 }, { 22056, 10, -4 }, { 12787, 10, -4 }, { -12299, 10, -4 }, { -26134, 10, -4 }, { 20843, 10, -4 }, { 6488, 10, -4 }, { -6043, 10, -4 }, { 29214, 10, -4 }, { 10407, 10, -4 }, { -28918, 10, -4 }, { -31664, 10, -4 }, { 7112, 10, -4 }, { 20957, 10, -4 }, { -7126, 10, -4 }, { 29818, 10, -4 }, { 22562, 10, -4 }, { -22076, 10, -4 }, { -27048, 10, -4 }, { -33715, 10, -4 }, { 11357, 10, -4 }, { -10947, 10, -4 }, { 34735, 10, -4 }, { 22877, 10, -4 }, { 36505, 10, -4 }, { 5479, 10, -4 }, { 1504, 10, -3 }, { 2656, 10, -4 }, { -28835, 10, -4 }, { -31946, 10, -4 }, { -33668, 10, -4 } }, z { { -1266, 10, -3 }, { 10544, 10, -4 }, { 3145, 10, -4 }, { -5142, 10, -4 }, { 706, 10, -4 }, { -2924, 10, -4 }, { -10012, 10, -4 }, { 3118, 10, -4 }, { -7327, 10, -4 }, { 52, 10, -2 }, { 991, 10, -4 }, { -4843, 10, -4 }, { 7267, 10, -4 }, { -206, 10, -3 }, { 6044, 10, -4 }, { -701, 10, -4 }, { 5347, 10, -4 }, { 17151, 10, -4 }, { 673, 10, -4 }, { -1812, 10, -4 }, { -12705, 10, -4 }, { -14918, 10, -4 }, { -18093, 10, -4 }, { 3875, 10, -4 }, { 5231, 10, -4 }, { -9538, 10, -4 }, { 12012, 10, -4 }, { -12237, 10, -4 }, { 4142, 10, -4 }, { -2194, 10, -4 }, { 8571, 10, -4 }, { 1367, 10, -3 }, { 25579, 10, -4 }, { 20833, 10, -4 }, { -8558, 10, -4 }, { -1467, 10, -4 }, { 8238, 10, -4 }, { 7854, 10, -4 }, { -22584, 10, -4 }, { -11856, 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 "01497BC200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 541455, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40615, 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 18198905816346288201", "104564 63 18339924925934054863", "10493431 412 18337113371622636120", "10967382 1 18188485749508869596", "1100329 8 18338800117307692497", "11578080 2 17773587407078088305", "12293681 160 17183082764510114477", "12293681 4 17703514311353899840", "12390115 104 18338530745760065292", "12788726 201 18196946688478270815", "13134695 92 17694497453186896551", "13140716 1 18261388923870598736", "13540713 5 18333450967515796036", "13583140 156 16988836194564520250", "14178342 30 18338220644535650632", "14464042 87 18338515356670359983", "14790565 3 18041862700054546156", "15309172 13 18191588549489323569", "15420108 30 18051128099757571337", "16945 1 17972301933671601204", "17138139 8 17840825735179267829", "19591789 44 17615969911597823530", "20157964 124 17690280409847564073", "20261772 1 18333738987337045633", "20739085 24 17687205096322993408", "20775438 99 16183777350205481431", "21041028 32 18119541079000724371", "21202864 24 18341338812277789683", "21236236 1 18409165549901657638", "21501502 16 18334013925869254372", "221357 26 17973704055937616727", "23184049 59 18116158774753339112", "2334 1 18187362168921290094", "23402539 116 18336255847300707694", "23419403 2 17834921502859994140", "23557571 272 18130230461814490494", "23558518 356 18191877931274109388", "23559900 14 18341608171827062810", "25147074 1 18187081785019246972", "2748010 2 17107887748934166070", "5104073 3 18334848434252767592", "56633871 153 17829308213192129282", "59554788 170 17903362507207189350", "633830 44 17699569134984860805", "6438718 38 18343865532478944279", "7064713 232 18268707216877035345", "7164475 11 18340487875650066990", "7471813 234 18053933237113511199", "81228 2 18188483708766420929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 86, 10, -1 }, { 379, 10, -2 }, { 111, 10, -2 }, { 297, 10, -2 }, { 149, 10, -2 }, { -6, 10, -2 }, { -81, 10, -2 }, { -112, 10, -2 }, { -571, 10, -2 }, { -1, 10, -2 }, { -49, 10, -2 }, { -32, 10, -2 }, { -248, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 878564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 232, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 24, 25, 31, 15, 36, 26, 34, 13, 11, 22, 37, 29, 38, 5, 40, 6, 10, 35, 17, 8, 21, 39, 9, 20, 28, 23, 12, 30, 14, 33, 3, 18, 19, 2, 1, 32, 16, 7, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.47", "11 -0.29", "12 -0.15", "13 -0.15", "14 0.51", "15 -0.28", "16 -0.15", "17 -0.15", "18 0.14", "19 0.14", "2 -0.57", "20 -0.29", "21 -0.3", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "3 -0.87", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.12", "40 0.15", "5 0.11", "6 0.09", "7 0.28", "8 0.09", "9 0.47" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 cation", "1 3 donor", "3 15 18 19 hydrophobe", "6 4 5 6 8 9 10 rings", "6 6 8 12 13 16 17 rings" } } }, count { heavy-atom 21, 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 16 } } }