PC-Compounds ::= { { id { id cid 69919752 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, o, n, c, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 18, 48, 18, 26, 30, 27, 50, 7, 9, 11, 7, 8, 10, 13, 9, 12, 18, 14, 15, 16, 31, 32, 19, 20, 17, 33, 21, 34, 35, 17, 36, 22, 23, 37, 24, 38, 25, 39, 40, 41, 42, 27, 43, 28, 44, 26, 45, 26, 46, 29, 29, 47, 49, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 4464, 10, -4 }, { -11027, 10, -4 }, { 57281, 10, -4 }, { -48284, 10, -4 }, { -13405, 10, -4 }, { 3762, 10, -4 }, { -9583, 10, -4 }, { 7804, 10, -4 }, { -2964, 10, -4 }, { 10196, 10, -4 }, { -26573, 10, -4 }, { 20525, 10, -4 }, { -16844, 10, -4 }, { 24455, 10, -4 }, { 3057, 10, -4 }, { -35164, 10, -4 }, { -10254, 10, -4 }, { -3775, 10, -4 }, { 30258, 10, -4 }, { 23143, 10, -4 }, { 33758, 10, -4 }, { -37787, 10, -4 }, { -4048, 10, -3 }, { 4261, 10, -3 }, { 35494, 10, -4 }, { 45228, 10, -4 }, { -45727, 10, -4 }, { -48419, 10, -4 }, { -51042, 10, -4 }, { 59292, 10, -4 }, { -25389, 10, -4 }, { -31714, 10, -4 }, { -27216, 10, -4 }, { 25146, 10, -4 }, { 28083, 10, -4 }, { 7821, 10, -4 }, { -15613, 10, -4 }, { 28382, 10, -4 }, { 15663, 10, -4 }, { 31078, 10, -4 }, { 44081, 10, -4 }, { 33406, 10, -4 }, { -33813, 10, -4 }, { -38586, 10, -4 }, { 50154, 10, -4 }, { 36865, 10, -4 }, { -5257, 10, -3 }, { 3736, 10, -4 }, { -57245, 10, -4 }, { -53925, 10, -4 }, { 69396, 10, -4 }, { 52353, 10, -4 }, { 589, 10, -2 } }, y { { 25474, 10, -4 }, { 21807, 10, -4 }, { 2111, 10, -3 }, { 1411, 10, -4 }, { -5322, 10, -4 }, { -16666, 10, -4 }, { -17708, 10, -4 }, { -3238, 10, -4 }, { 3488, 10, -4 }, { -2807, 10, -3 }, { -211, 10, -3 }, { 3041, 10, -4 }, { -29632, 10, -4 }, { -28012, 10, -4 }, { -40066, 10, -4 }, { 5377, 10, -4 }, { -40813, 10, -4 }, { 17221, 10, -4 }, { 2993, 10, -4 }, { 9161, 10, -4 }, { -34563, 10, -4 }, { -134, 10, -4 }, { 17816, 10, -4 }, { 9063, 10, -4 }, { 1523, 10, -3 }, { 15181, 10, -4 }, { 6794, 10, -4 }, { 24743, 10, -4 }, { 19234, 10, -4 }, { 27189, 10, -4 }, { 3289, 10, -4 }, { -11377, 10, -4 }, { -30385, 10, -4 }, { -33534, 10, -4 }, { -18037, 10, -4 }, { -48988, 10, -4 }, { -50228, 10, -4 }, { -1743, 10, -4 }, { 9265, 10, -4 }, { -45036, 10, -4 }, { -34299, 10, -4 }, { -2935, 10, -3 }, { -9846, 10, -4 }, { 22214, 10, -4 }, { 899, 10, -3 }, { 19794, 10, -4 }, { 34422, 10, -4 }, { 34795, 10, -4 }, { 24732, 10, -4 }, { 7542, 10, -4 }, { 31408, 10, -4 }, { 35504, 10, -4 }, { 19807, 10, -4 } }, z { { 6176, 10, -4 }, { 22401, 10, -4 }, { -5084, 10, -4 }, { -28487, 10, -4 }, { 10198, 10, -4 }, { 1576, 10, -4 }, { 5558, 10, -4 }, { 399, 10, -3 }, { 9291, 10, -4 }, { -3631, 10, -4 }, { 15315, 10, -4 }, { 1652, 10, -4 }, { 4592, 10, -4 }, { -818, 10, -3 }, { -4656, 10, -4 }, { 543, 10, -3 }, { -602, 10, -4 }, { 13351, 10, -4 }, { 11642, 10, -4 }, { -10606, 10, -4 }, { 1968, 10, -4 }, { -7112, 10, -4 }, { 8836, 10, -4 }, { 9376, 10, -4 }, { -12875, 10, -4 }, { -2883, 10, -4 }, { -1625, 10, -3 }, { -303, 10, -4 }, { -12847, 10, -4 }, { -17835, 10, -4 }, { 24761, 10, -4 }, { 18089, 10, -4 }, { 7661, 10, -4 }, { -17649, 10, -4 }, { -10593, 10, -4 }, { -8658, 10, -4 }, { -1498, 10, -4 }, { 2125, 10, -3 }, { -18501, 10, -4 }, { 372, 10, -3 }, { -1666, 10, -4 }, { 11592, 10, -4 }, { -9902, 10, -4 }, { 18588, 10, -4 }, { 17195, 10, -4 }, { -22618, 10, -4 }, { 2352, 10, -4 }, { 9143, 10, -4 }, { -19875, 10, -4 }, { -33508, 10, -4 }, { -17848, 10, -4 }, { -19467, 10, -4 }, { -25918, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042AE40800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 90686, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5597, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18338530732842956585", "105312 117 18335989756458696364", "10675989 125 18122348982025413041", "11285246 1 17698985603431742895", "11477941 20 16760882969977865534", "11578080 2 18187376427991810574", "12293681 160 18060142028651189233", "12422481 6 17676475143263363012", "12788726 201 17901097835002829514", "13103583 49 8502375598367254285", "13140716 1 17406001024732860851", "13149001 5 17985817370738889825", "13383661 66 15696309822737492087", "13690498 29 17834968838053103414", "13911987 19 18411425041822915705", "14068700 675 17769361739322430370", "14294032 229 18339653359969161619", "14713325 29 18044101369741503635", "15163728 17 18334866008356790839", "15439362 3 18265052444557788932", "16752209 62 18124593347783575890", "167882 2 18337113363117168834", "20642791 105 18193833975777107650", "20715895 44 18190734246044629705", "22182313 1 18339662099521065051", "22393880 68 17632280286259492617", "22907989 373 17975977892848065703", "23559900 14 18270398274682980706", "394222 165 18114454561641863235", "4409770 3 18196095662173264347", "46194498 28 18046334250772435061", "463206 1 18129932374510862287", "469060 322 18191884524824193779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58893, 10, -2 }, { 1082, 10, -2 }, { 47, 10, -1 }, { 17, 10, -1 }, { 9, 10, -1 }, { 492, 10, -2 }, { 45, 10, -2 }, { -1142, 10, -2 }, { 55, 10, -1 }, { 247, 10, -2 }, { 65, 10, -2 }, { -113, 10, -2 }, { -98, 10, -2 }, { -75, 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 { 1304777, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 19, 14, 15, 21, 22, 3, 18, 5, 17, 4, 11, 8, 13, 16, 12, 7, 6, 10, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.65", "10 -0.14", "11 0.4", "12 0.05", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "49 0.15", "5 0.05", "50 0.45", "7 -0.15", "8 -0.05", "9 -0.24" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 cation", "3 1 2 18 anion", "5 5 6 7 8 9 rings", "6 12 19 20 24 25 26 rings", "6 16 22 23 27 28 29 rings", "6 6 7 10 13 15 17 rings" } } }, count { heavy-atom 30, 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 12 } } }