PC-Compounds ::= { { id { id cid 53558301 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 4, 7, 13, 5, 6, 5, 8, 10, 7, 11, 9, 20, 12, 14, 12, 21, 15, 16, 22, 23, 24, 25, 26, 27, 28, 17, 29, 18, 30, 19, 31, 19, 32, 33 }, order { double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 11462, 10, -4 }, { -10501, 10, -4 }, { 659, 10, -4 }, { -19048, 10, -4 }, { -13196, 10, -4 }, { 857, 10, -3 }, { 333, 10, -3 }, { -33045, 10, -4 }, { -41073, 10, -4 }, { -21358, 10, -4 }, { 23182, 10, -4 }, { -35234, 10, -4 }, { -16283, 10, -4 }, { -55927, 10, -4 }, { 30861, 10, -4 }, { 29261, 10, -4 }, { 44621, 10, -4 }, { 4302, 10, -3 }, { 507, 10, -2 }, { -37918, 10, -4 }, { -16883, 10, -4 }, { -41337, 10, -4 }, { -22252, 10, -4 }, { -2247, 10, -3 }, { -8488, 10, -4 }, { -59313, 10, -4 }, { -5924, 10, -3 }, { -60845, 10, -4 }, { 26246, 10, -4 }, { 23398, 10, -4 }, { 50599, 10, -4 }, { 47755, 10, -4 }, { 61413, 10, -4 } }, y { { 23312, 10, -4 }, { 15831, 10, -4 }, { -10043, 10, -4 }, { 4513, 10, -4 }, { -8182, 10, -4 }, { 178, 10, -4 }, { 14315, 10, -4 }, { 5621, 10, -4 }, { -577, 10, -3 }, { -19555, 10, -4 }, { -219, 10, -3 }, { -18369, 10, -4 }, { 29192, 10, -4 }, { -4426, 10, -4 }, { 3603, 10, -4 }, { -1023, 10, -3 }, { 1357, 10, -4 }, { -12476, 10, -4 }, { -6682, 10, -4 }, { 15326, 10, -4 }, { -29458, 10, -4 }, { -27333, 10, -4 }, { 31184, 10, -4 }, { 29913, 10, -4 }, { 36841, 10, -4 }, { -2084, 10, -4 }, { 3526, 10, -4 }, { -13657, 10, -4 }, { 9839, 10, -4 }, { -14781, 10, -4 }, { 5857, 10, -4 }, { -18731, 10, -4 }, { -8432, 10, -4 } }, z { { -3517, 10, -4 }, { -1192, 10, -4 }, { 389, 10, -4 }, { -204, 10, -4 }, { 387, 10, -4 }, { -345, 10, -4 }, { -1763, 10, -4 }, { 61, 10, -4 }, { 883, 10, -4 }, { 1205, 10, -4 }, { 136, 10, -4 }, { 1444, 10, -4 }, { -206, 10, -3 }, { 1138, 10, -4 }, { 10238, 10, -4 }, { -9505, 10, -4 }, { 10697, 10, -4 }, { -9046, 10, -4 }, { 1055, 10, -4 }, { -377, 10, -4 }, { 1698, 10, -4 }, { 2104, 10, -4 }, { 6895, 10, -4 }, { -11058, 10, -4 }, { -2683, 10, -4 }, { 1128, 10, -3 }, { -5627, 10, -4 }, { -2115, 10, -4 }, { 17851, 10, -4 }, { -17445, 10, -4 }, { 18569, 10, -4 }, { -16557, 10, -4 }, { 1412, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03313C1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 608606, 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 { 25401, 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 { "10 15 18201140141150940626", "10319926 262 18195505040726295930", "11132069 177 18412263934713357395", "11543360 7 14851891399517678563", "116883 192 18411423907719109828", "11833330 49 18261109655964441149", "12032990 46 18411421721533120791", "12236239 1 17313384496554416698", "12553582 1 18334285479202791323", "13140716 1 18264772232554697027", "13288520 33 18409731755081690679", "13675066 3 18201155546159666867", "13862211 1 18408599271359501747", "14115302 16 17821732762052645335", "14386348 63 18343303660678326126", "15099037 51 18408603673911768967", "15196674 1 18337673139173686715", "15536298 74 18340206413505426104", "15848700 24 18412259557988663174", "15885798 251 18408604785896737905", "15961568 22 18261673796399510644", "16752209 62 18187358788349543993", "16945 1 18335984186012785037", "17357779 13 18339626898042486165", "17492 89 17979355584084855135", "17804303 29 18412263938902940137", "1813 80 17822012020931837172", "18186145 218 17459180936371746975", "19141452 34 18059574724023019895", "200 152 17203605978181743983", "20028762 73 18199190775301949479", "20374829 77 18408884053223510523", "20510252 161 18271523087519803841", "21033648 29 17560223765461683873", "21065201 7 18337670798617158994", "21267235 1 18408612478394343579", "21279426 13 18193835934382220359", "221490 88 18118131504750777211", "2297311 6 18411991238818598542", "23366157 5 17751922673025221828", "23402539 116 18343294877886813983", "23536379 177 15285352908260716439", "23557571 272 18271251521607346044", "23559900 14 18340769213905106070", "23845131 108 17333665877482514049", "26918003 58 17703790327469316354", "2748010 2 18265328594054763733", "2871803 45 18410012105019874686", "3004659 81 18113622308749085862", "314173 85 18411987965963789665", "335352 9 18409449198553677207", "4325135 7 18260550056966056676", "4340502 62 14764635231017029573", "43471831 8 18188768327696817290", "474 4 16806466875729823036", "5104073 3 18266466588921783131", "59755656 215 18337108960670384047", "68521 5 18335420140879828013", "69090 78 17989200456063706590", "7364860 26 18196936788890318264", "77492 1 17240769432962286700", "81228 2 18264222338890626121", "9709674 26 18119812662467136251", "9971528 1 18343301495814043492" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37518, 10, -2 }, { 1016, 10, -2 }, { 221, 10, -2 }, { 83, 10, -2 }, { 122, 10, -2 }, { 134, 10, -2 }, { 4, 10, -2 }, { -405, 10, -2 }, { 83, 10, -2 }, { -126, 10, -2 }, { -29, 10, -2 }, { 77, 10, -2 }, { -6, 10, -2 }, { 66, 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 { 824485, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "27", "1 -0.57", "10 -0.15", "11 0.09", "12 -0.15", "13 0.3", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 0.15", "21 0.15", "22 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.12", "5 0.18", "6 0.36", "7 0.63", "8 -0.15", "9 -0.14" } }, { 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 { 1, 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 { "5", "1 1 acceptor", "1 3 acceptor", "6 11 15 16 17 18 19 rings", "6 2 3 4 5 6 7 rings", "6 4 5 8 9 10 12 rings" } } }, count { heavy-atom 19, 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 } } }