PC-Compounds ::= { { id { id cid 6306829 }, 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 }, element { s, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 28, 28, 28 }, aid2 { 6, 9, 12, 27, 27, 7, 9, 29, 7, 16, 17, 11, 14, 15, 10, 11, 29, 30, 19, 20, 21, 22, 27, 19, 31, 20, 32, 25, 33, 26, 34, 23, 24, 28, 35, 36, 23, 37, 24, 38, 39, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, double, triple, single, double, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 9, lbottom 29, right 11, rtop 30, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { 50078, 10, -4 }, { -35974, 10, -4 }, { -35325, 10, -4 }, { 49809, 10, -4 }, { 15054, 10, -4 }, { 65299, 10, -4 }, { 63128, 10, -4 }, { 5371, 10, -4 }, { 42129, 10, -4 }, { 27999, 10, -4 }, { 20071, 10, -4 }, { -22368, 10, -4 }, { -56416, 10, -4 }, { -1438, 10, -4 }, { -1454, 10, -4 }, { 78229, 10, -4 }, { 74312, 10, -4 }, { -83979, 10, -4 }, { -15386, 10, -4 }, { -15401, 10, -4 }, { -63522, 10, -4 }, { -62629, 10, -4 }, { -77458, 10, -4 }, { -76565, 10, -4 }, { 89123, 10, -4 }, { 87213, 10, -4 }, { -41577, 10, -4 }, { -9888, 10, -3 }, { 20558, 10, -4 }, { 24598, 10, -4 }, { 3882, 10, -4 }, { 3855, 10, -4 }, { 79797, 10, -4 }, { 72934, 10, -4 }, { -20753, 10, -4 }, { -20778, 10, -4 }, { -58557, 10, -4 }, { -57081, 10, -4 }, { -83126, 10, -4 }, { -81533, 10, -4 }, { 99216, 10, -4 }, { 95806, 10, -4 }, { -103037, 10, -4 }, { -102398, 10, -4 }, { -102853, 10, -4 } }, y { { -16363, 10, -4 }, { 9338, 10, -4 }, { -13825, 10, -4 }, { 9286, 10, -4 }, { -23901, 10, -4 }, { -8301, 10, -4 }, { 5434, 10, -4 }, { 9849, 10, -4 }, { -1304, 10, -4 }, { -1241, 10, -4 }, { 10038, 10, -4 }, { 9504, 10, -4 }, { -276, 10, -3 }, { 11103, 10, -4 }, { 8426, 10, -4 }, { -1374, 10, -3 }, { 14008, 10, -4 }, { -158, 10, -3 }, { 10929, 10, -4 }, { 8252, 10, -4 }, { -13498, 10, -4 }, { 8549, 10, -4 }, { -12902, 10, -4 }, { 9146, 10, -4 }, { -5035, 10, -4 }, { 8661, 10, -4 }, { -3382, 10, -4 }, { -953, 10, -4 }, { -13738, 10, -4 }, { 19876, 10, -4 }, { 12227, 10, -4 }, { 7452, 10, -4 }, { -24423, 10, -4 }, { 24724, 10, -4 }, { 11916, 10, -4 }, { 7145, 10, -4 }, { -22351, 10, -4 }, { 16967, 10, -4 }, { -21328, 10, -4 }, { 18001, 10, -4 }, { -904, 10, -3 }, { 15277, 10, -4 }, { -6653, 10, -4 }, { 9363, 10, -4 }, { -5044, 10, -4 } }, z { { -1686, 10, -4 }, { 1011, 10, -4 }, { -1496, 10, -4 }, { 101, 10, -3 }, { -2348, 10, -4 }, { -901, 10, -4 }, { 551, 10, -4 }, { 1094, 10, -4 }, { -74, 10, -4 }, { -17, 10, -4 }, { 1127, 10, -4 }, { 104, 10, -3 }, { -355, 10, -4 }, { -10925, 10, -4 }, { 13086, 10, -4 }, { -1526, 10, -4 }, { 1407, 10, -4 }, { -22, 10, -3 }, { -10952, 10, -4 }, { 13058, 10, -4 }, { 4597, 10, -4 }, { -5243, 10, -4 }, { 4665, 10, -4 }, { -5173, 10, -4 }, { -656, 10, -4 }, { 793, 10, -4 }, { -413, 10, -4 }, { -155, 10, -4 }, { -1301, 10, -4 }, { 2106, 10, -4 }, { -20336, 10, -4 }, { 22521, 10, -4 }, { -2656, 10, -4 }, { 2539, 10, -4 }, { -20349, 10, -4 }, { 22436, 10, -4 }, { 8456, 10, -4 }, { -9274, 10, -4 }, { 8538, 10, -4 }, { -9051, 10, -4 }, { -1117, 10, -4 }, { 1453, 10, -4 }, { 8225, 10, -4 }, { 934, 10, -4 }, { -9497, 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 "00603C0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924792, 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 { 35595, 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 { "10050765 1 18049722919238055916", "10165383 225 13326855530492654188", "10299344 5 18202845456713082103", "106641 1 15051730898152092093", "10670039 82 12324231768504271439", "10674148 151 17967249806680907377", "11135926 11 18409438189914980415", "11315181 36 18343023294436161377", "11719270 70 18412543202188193322", "12082328 90 18339921524383429125", "12643181 29 17894633686574776243", "12838862 33 18340752802434134679", "13540713 4 15337176099550466777", "13811026 1 18260270745967080434", "13885169 127 18409729530705713485", "14123256 10 18334294266774177706", "14150022 121 14692301608110821131", "14251764 18 16630528427230200673", "14251764 46 18410855460133436553", "150020 25 18334575741487066384", "15183329 4 13045941309144008238", "15510794 2 18335140917035614827", "15840311 113 18040720299294373860", "15849732 13 18334575754387805951", "18335252 98 18413109446486558134", "19841028 212 18188487969960450986", "20105231 36 16845298224750458358", "21150785 3 15357695292578598977", "21267235 1 18413672408929359281", "21792961 116 18130503037545266637", "22224240 67 18407759240249128122", "232437 2 18410856559729674775", "23559900 14 18341043129676397233", "23576562 1 14346657036822433183", "249057 3 13551197700980001624", "3004659 81 18187363242626385841", "3092352 35 11891332058795385177", "335352 9 18342173388779418103", "4325135 7 18412263935024483398", "439807 62 18272651247264876080", "4625314 4 18334576862732272852", "5219985 9 17060617798024857089", "5283156 175 18411139134529217084", "59520757 100 16443357519811397146", "59682541 35 18201718479054525450", "6081469 158 17458341918947859206", "6126387 218 18411139113587208553", "6691757 9 15841555215380038647", "67123 10 18408885143923508237", "9962374 69 17131540730654630005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57896, 10, -2 }, { 3197, 10, -2 }, { 167, 10, -2 }, { 86, 10, -2 }, { 1027, 10, -2 }, { 55, 10, -2 }, { 7, 10, -2 }, { 409, 10, -2 }, { -58, 10, -2 }, { -92, 10, -2 }, { -6, 10, -2 }, { 37, 10, -2 }, { -18, 10, -2 }, { 79, 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 { 1269563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3125, 10, -1 } } } } }, 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 { 1, 70, 7, 37, 41, 65, 89, 91, 59, 71, 31, 14, 53, 75, 77, 72, 55, 82, 35, 63, 83, 51, 78, 56, 57, 87, 43, 67, 3, 73, 68, 17, 4, 76, 48, 80, 47, 79, 24, 64, 34, 92, 22, 10, 9, 69, 38, 42, 90, 39, 32, 84, 74, 25, 5, 46, 66, 58, 88, 26, 44, 85, 33, 30, 36, 23, 12, 19, 50, 86, 49, 54, 16, 28, 45, 2, 27, 18, 52, 62, 11, 61, 15, 8, 81, 60, 29, 13, 40, 21, 6, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.11", "11 -0.18", "12 0.08", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.63", "28 0.14", "29 0.49", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.56", "6 0.04", "7 0.23", "8 0.03", "9 0.33" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 6 7 9 rings", "6 13 18 21 22 23 24 rings", "6 6 7 16 17 25 26 rings", "6 8 12 14 15 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }