PC-Compounds ::= { { id { id cid 667639 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 18 }, aid2 { 13, 27, 14, 28, 15, 29, 17, 30, 7, 10, 11, 8, 9, 12, 8, 19, 20, 13, 21, 15, 22, 14, 23, 16, 24, 17, 18, 18, 17, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 19, right 8, rtop 20, rbottom 6, 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 }, conformers { { x { { -49869, 10, -4 }, { 51716, 10, -4 }, { 42974, 10, -4 }, { -58851, 10, -4 }, { 2035, 10, -3 }, { -18187, 10, -4 }, { 5906, 10, -4 }, { -3933, 10, -4 }, { -27348, 10, -4 }, { 24786, 10, -4 }, { 29211, 10, -4 }, { -22698, 10, -4 }, { -41019, 10, -4 }, { 42884, 10, -4 }, { 3846, 10, -3 }, { -36365, 10, -4 }, { -45526, 10, -4 }, { 47509, 10, -4 }, { 3516, 10, -4 }, { -1509, 10, -4 }, { -23959, 10, -4 }, { 18082, 10, -4 }, { 25635, 10, -4 }, { -15971, 10, -4 }, { -39751, 10, -4 }, { 58179, 10, -4 }, { -58863, 10, -4 }, { 46797, 10, -4 }, { 52673, 10, -4 }, { -60092, 10, -4 } }, y { { 1642, 10, -3 }, { -20059, 10, -4 }, { 25298, 10, -4 }, { -7432, 10, -4 }, { -278, 10, -3 }, { 77, 10, -3 }, { -567, 10, -3 }, { 3597, 10, -4 }, { 10023, 10, -4 }, { 10027, 10, -4 }, { -12929, 10, -4 }, { -11202, 10, -4 }, { 7304, 10, -4 }, { -10194, 10, -4 }, { 12763, 10, -4 }, { -13922, 10, -4 }, { -4668, 10, -4 }, { 2652, 10, -4 }, { -16235, 10, -4 }, { 14095, 10, -4 }, { 19391, 10, -4 }, { 18103, 10, -4 }, { -22949, 10, -4 }, { -18608, 10, -4 }, { -23263, 10, -4 }, { 4716, 10, -4 }, { 12908, 10, -4 }, { -28281, 10, -4 }, { 25392, 10, -4 }, { -16137, 10, -4 } }, z { { 8824, 10, -4 }, { 6387, 10, -4 }, { -5648, 10, -4 }, { -2262, 10, -4 }, { -378, 10, -4 }, { -536, 10, -4 }, { -778, 10, -4 }, { 49, 10, -4 }, { 4467, 10, -4 }, { -324, 10, -3 }, { 2854, 10, -4 }, { -6096, 10, -4 }, { 3912, 10, -4 }, { 3232, 10, -4 }, { -2862, 10, -4 }, { -6651, 10, -4 }, { -1649, 10, -4 }, { 375, 10, -4 }, { -1654, 10, -4 }, { 1453, 10, -4 }, { 8842, 10, -4 }, { -6019, 10, -4 }, { 5104, 10, -4 }, { -10319, 10, -4 }, { -11055, 10, -4 }, { 688, 10, -4 }, { 762, 10, -3 }, { 8062, 10, -4 }, { -4916, 10, -4 }, { -6417, 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 "000A2FF700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518012, 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 { 30453, 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 { "10595046 47 18339923830495452085", "10912923 1 18342741827405540529", "10937287 8 17176605512105725828", "11405975 8 18409449180651361834", "12107183 9 17763465019475068403", "12236239 1 18412544297203841675", "12616971 3 18410575067488497479", "13073987 5 18411982481295950977", "13167372 99 18339927013388550057", "13167823 11 18410853265410812810", "13533116 47 18407757040872717586", "14528608 73 18339646745244635820", "15196674 1 18411418422971772741", "15250474 111 18270949241271912574", "15788980 27 18411702075549708595", "17834072 33 18411698811406238103", "17844677 252 18335144167587392453", "18186145 218 17457778994473987282", "18222031 100 15863790603560765006", "19050596 39 18412544301519901410", "200 152 18412822490973263667", "20612939 158 18260831514282674740", "20645477 70 18335137575266397078", "21033648 29 16733252517279449765", "21065198 48 18411702092750728685", "21267235 1 18411424998630370270", "22646028 1 18411416202473758690", "23402539 116 18202275875805033037", "23402655 69 18413109489541596260", "23559900 14 18339636845102081040", "29717793 49 18272086076169869071", "300161 21 18341887506680958300", "3004659 81 18343305842906580990", "34797466 226 16845019029568411916", "3545911 37 18334296508736485364", "4073 2 17968382359217895426", "42 15 18409730629821293118", "4214541 1 18413107238809999377", "474 4 17969225710258620444", "5104073 3 18411982472479053203", "522135 26 18261110777562152934", "5281201 14 17676203550916431204", "542803 24 18409168813718034993", "559249 180 18341045203807860691", "573450 72 18272645740663310011", "633830 44 18187080659052325098", "67856867 119 18341044211944657224", "7495541 125 17917987317004409403", "77779 3 18411419522494008527", "90127 26 18338531780018326673", "9709674 26 18411989043874707942", "9971528 1 17748827427697108396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 1345, 10, -2 }, { 182, 10, -2 }, { 75, 10, -2 }, { 306, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { -86, 10, -2 }, { -144, 10, -2 }, { 2, 10, -2 }, { 12, 10, -2 }, { 2, 10, -2 }, { -165, 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 { 753036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1903, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 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 { "30", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "4 -0.53", "5 0.03", "6 0.03", "7 -0.18", "8 -0.18", "9 -0.15" } }, { 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 { 2, 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 { "6", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "6 5 10 11 14 15 18 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 18, 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 80 } } }