PC-Compounds ::= { { id { id cid 54144655 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18 }, aid2 { 15, 30, 19, 31, 20, 32, 20, 21, 8, 10, 11, 9, 12, 13, 9, 21, 22, 15, 23, 18, 24, 16, 25, 17, 26, 16, 17, 20, 19, 27, 28, 19, 29 }, order { single, single, single, single, single, single, double, triple, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 21, right 9, rtop 7, rbottom 22, parity any, 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 }, conformers { { x { { 53574, 10, -4 }, { 64186, 10, -4 }, { -62632, 10, -4 }, { -6361, 10, -3 }, { 1231, 10, -4 }, { 23438, 10, -4 }, { -14797, 10, -4 }, { 8948, 10, -4 }, { -355, 10, -4 }, { 31806, 10, -4 }, { 28765, 10, -4 }, { -21213, 10, -4 }, { -22231, 10, -4 }, { -42494, 10, -4 }, { 455, 10, -2 }, { -3506, 10, -3 }, { -3608, 10, -3 }, { 42457, 10, -4 }, { 50825, 10, -4 }, { -56931, 10, -4 }, { 4674, 10, -4 }, { 2902, 10, -4 }, { 277, 10, -2 }, { 22408, 10, -4 }, { -15555, 10, -4 }, { -17371, 10, -4 }, { -39868, 10, -4 }, { -41479, 10, -4 }, { 46476, 10, -4 }, { 48169, 10, -4 }, { 66045, 10, -4 }, { -72364, 10, -4 } }, y { { -17982, 10, -4 }, { 7605, 10, -4 }, { 8374, 10, -4 }, { -9279, 10, -4 }, { -1663, 10, -3 }, { 1389, 10, -4 }, { 3649, 10, -4 }, { -776, 10, -4 }, { 5147, 10, -4 }, { -9408, 10, -4 }, { 14231, 10, -4 }, { -6372, 10, -4 }, { 12225, 10, -4 }, { 76, 10, -3 }, { -7362, 10, -4 }, { -7817, 10, -4 }, { 10781, 10, -4 }, { 16277, 10, -4 }, { 548, 10, -3 }, { -769, 10, -4 }, { -9523, 10, -4 }, { 11743, 10, -4 }, { -19438, 10, -4 }, { 22764, 10, -4 }, { -13134, 10, -4 }, { 20085, 10, -4 }, { -1569, 10, -3 }, { 17669, 10, -4 }, { 26331, 10, -4 }, { -26057, 10, -4 }, { 17083, 10, -4 }, { 7257, 10, -4 } }, z { { -603, 10, -3 }, { -3745, 10, -4 }, { 6847, 10, -4 }, { -7438, 10, -4 }, { 22004, 10, -4 }, { 1239, 10, -4 }, { -4016, 10, -4 }, { 3032, 10, -4 }, { -4881, 10, -4 }, { -1585, 10, -4 }, { 2376, 10, -4 }, { -11296, 10, -4 }, { 4094, 10, -4 }, { -2359, 10, -4 }, { -3274, 10, -4 }, { -10468, 10, -4 }, { 4922, 10, -4 }, { 688, 10, -4 }, { -2137, 10, -4 }, { -1473, 10, -4 }, { 13499, 10, -4 }, { -12912, 10, -4 }, { -2534, 10, -4 }, { 462, 10, -3 }, { -17661, 10, -4 }, { 9826, 10, -4 }, { -16214, 10, -4 }, { 11358, 10, -4 }, { 1614, 10, -4 }, { -6441, 10, -4 }, { -2604, 10, -4 }, { 7376, 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 "033A2E8F00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 640381, 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 { 40657, 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 { "10366900 7 17022903432632517785", "10595046 47 18202001061985163644", "11796584 16 16988845012084776926", "12107183 9 17552649045142796467", "12236239 1 18413389830567981781", "12592029 89 18060424573422980806", "12730499 353 18040721350764951522", "12788726 201 16917077620091182410", "12916748 109 17748826302594992036", "13167823 11 18273493468481217646", "13533116 47 18410291381231662890", "1420 363 17821732732309699089", "14341114 176 18342742918169121069", "15183329 4 17489873721867174545", "17834072 33 18272367585595956077", "17844677 252 18342463616446264820", "18186145 218 18113892763087627972", "19489759 90 13470412171446988887", "19784866 240 17346328042597761574", "200 152 17989207049333864744", "20645477 70 18271529698397618942", "21033648 29 17240747524028831060", "21267235 1 18273220793602307117", "22079108 93 18040715900282277257", "221357 26 18411417298107566404", "22224240 67 17167863088856710609", "22956985 138 15214960979722853210", "2297311 6 17275393105149325321", "23035841 295 18411135836142026811", "23522609 53 17630912540954998673", "23536379 177 18059857255133864995", "23559900 14 17988352771290066865", "23569943 247 18044656386980546434", "3004659 81 17775571918835450350", "34797466 226 16917073299939962732", "3545911 37 18343020012548325540", "4073 2 18336266863881259458", "4214541 1 18202283571927777253", "474 4 18260548982470105284", "5104073 3 18059852895752915011", "542803 24 18410009940097628405", "59755656 215 17676767595622639634", "59755656 520 17894908555100514099", "633830 44 18260263045000878844", "7495541 125 17060331963719176193", "77779 3 18273494580851431900" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40371, 10, -2 }, { 1506, 10, -2 }, { 148, 10, -2 }, { 111, 10, -2 }, { 376, 10, -2 }, { 3, 10, -2 }, { 46, 10, -2 }, { -43, 10, -2 }, { -262, 10, -2 }, { -106, 10, -2 }, { 19, 10, -2 }, { 37, 10, -2 }, { 47, 10, -2 }, { -49, 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 { 877989, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 218, 10, 0 } } } } }, 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 { 4, 5, 7, 10, 2, 8, 9, 1, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.63", "21 0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.45", "31 0.45", "32 0.5", "4 -0.57", "5 -0.56", "6 0.03", "7 0.03", "8 0.04", "9 -0.18" } }, { 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 { 3, 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 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 20 anion", "6 6 10 11 15 18 19 rings", "6 7 12 13 14 16 17 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 21 } } }