PC-Compound ::= { id { id cid 4160355 }, 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 }, element { cl, o, o, n, n, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 13, 14, 15, 13, 14, 33, 6, 14, 15, 8, 9, 13, 22, 10, 23, 24, 11, 25, 26, 12, 27, 28, 12, 29, 30, 31, 32, 16, 17, 18, 19, 34, 20, 35, 21, 36, 21, 37 }, order { single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 73777, 10, -4 }, { -2943, 10, -3 }, { 8527, 10, -4 }, { -14667, 10, -4 }, { 712, 10, -4 }, { 14517, 10, -4 }, { -38194, 10, -4 }, { -5007, 10, -3 }, { -42198, 10, -4 }, { -62003, 10, -4 }, { -54151, 10, -4 }, { -65966, 10, -4 }, { -2705, 10, -3 }, { -1914, 10, -4 }, { 18648, 10, -4 }, { 31927, 10, -4 }, { 33919, 10, -4 }, { 4301, 10, -3 }, { 46838, 10, -4 }, { 55926, 10, -4 }, { 5784, 10, -3 }, { -34781, 10, -4 }, { -53239, 10, -4 }, { -47137, 10, -4 }, { -33751, 10, -4 }, { -44656, 10, -4 }, { -70518, 10, -4 }, { -59511, 10, -4 }, { -51212, 10, -4 }, { -57165, 10, -4 }, { -74104, 10, -4 }, { -69812, 10, -4 }, { -14307, 10, -4 }, { 25602, 10, -4 }, { 41764, 10, -4 }, { 48183, 10, -4 }, { 64408, 10, -4 } }, y { { -15025, 10, -4 }, { 18882, 10, -4 }, { -1581, 10, -4 }, { 783, 10, -4 }, { 19077, 10, -4 }, { 19587, 10, -4 }, { -2786, 10, -4 }, { 4154, 10, -4 }, { -9058, 10, -4 }, { -5248, 10, -4 }, { -18429, 10, -4 }, { -11449, 10, -4 }, { 7031, 10, -4 }, { 6733, 10, -4 }, { 7312, 10, -4 }, { 193, 10, -3 }, { -11705, 10, -4 }, { 10268, 10, -4 }, { -16939, 10, -4 }, { 5033, 10, -4 }, { -857, 10, -3 }, { -10757, 10, -4 }, { 12893, 10, -4 }, { 793, 10, -3 }, { -14612, 10, -4 }, { -1183, 10, -4 }, { 228, 10, -4 }, { -13211, 10, -4 }, { -27146, 10, -4 }, { -22181, 10, -4 }, { -18626, 10, -4 }, { -3624, 10, -4 }, { -9229, 10, -4 }, { -18546, 10, -4 }, { 20904, 10, -4 }, { -27558, 10, -4 }, { 11672, 10, -4 } }, z { { 1601, 10, -4 }, { -1454, 10, -4 }, { 1133, 10, -4 }, { 1401, 10, -4 }, { -2416, 10, -4 }, { -2924, 10, -4 }, { 2731, 10, -4 }, { 9438, 10, -4 }, { -10641, 10, -4 }, { 1091, 10, -3 }, { -9125, 10, -4 }, { -2455, 10, -4 }, { 64, 10, -3 }, { -79, 10, -4 }, { -797, 10, -4 }, { -225, 10, -4 }, { 2197, 10, -4 }, { -2078, 10, -4 }, { 2758, 10, -4 }, { -1518, 10, -4 }, { 901, 10, -4 }, { 9479, 10, -4 }, { 3594, 10, -4 }, { 19311, 10, -4 }, { -14898, 10, -4 }, { -17887, 10, -4 }, { 15103, 10, -4 }, { 18032, 10, -4 }, { -3147, 10, -4 }, { -1897, 10, -3 }, { -924, 10, -4 }, { -9111, 10, -4 }, { 3155, 10, -4 }, { 3696, 10, -4 }, { -3975, 10, -4 }, { 4652, 10, -4 }, { -2982, 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 "003F7B6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 363669, 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 { 25373, 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 13470684854108868282", "10299344 5 18343024397462008266", "106641 1 17917423247177639370", "11089746 13 10737284662359472151", "11315181 36 17917712427072380401", "11524674 6 16271927129758855135", "117890 112 8646767798832540782", "12166972 35 18412547626131174104", "12236239 1 18201441397744884457", "12516196 113 18342455950229997232", "12596602 18 17489868258568710162", "12616971 3 15625933266251744256", "12760667 363 18409449189678983691", "13167823 11 18341891891842528575", "13288520 33 18411136940170064053", "13533116 47 18339644541979478616", "13668630 136 17822293504762486155", "13685833 64 18260552233770462827", "13862211 1 18408884027685659434", "1420 363 18040721367617376515", "14251764 18 18273215317983163178", "14849402 71 17702661206711899728", "15048467 5 9367347033014055142", "15183329 4 18261107478526649051", "15188451 53 16988269985110600023", "15348495 7 15123499358849258015", "15690457 1 18131064961666246671", "15716309 27 18342459248696152667", "17492 89 18048030780013748266", "17780758 139 17775286050122955121", "17844677 252 18410016524261874812", "17857418 61 18413107281823040911", "18222031 100 18114174259270520068", "200 152 18411418432284569329", "20028762 73 18272649056378764542", "20526848 3 9439401345971522426", "21150785 3 14996289127785470362", "21267235 1 18410299078076567398", "220451 1 18271813440241030471", "22061861 79 17530681030748588319", "22224240 67 15841827850364091662", "23035841 295 18272653445697521443", "23081809 10 18409456894317919964", "23198884 109 11963387445193053747", "23402539 116 18411698790459097709", "23522609 53 18124346940846143553", "23559900 14 18115307928947287681", "2767999 5 9727633899291741251", "29717793 49 17967816050204208212", "3004659 81 17967812747848929010", "314194 84 18409169921798635042", "351380 3 18412260644800213071", "397830 11 15553585448172536578", "4340502 62 15698001825831276494", "46194498 28 17022901297964739644", "465052 167 18344149202610970830", "5104073 3 18342171116662942056", "559249 180 18343018887920859271", "59682541 35 18341320159983955434", "59682541 52 12540971834477860186", "7495541 125 17632292419130277368", "999808 66 18040728004286660155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40736, 10, -2 }, { 1958, 10, -2 }, { 183, 10, -2 }, { 83, 10, -2 }, { 95, 10, -2 }, { 13, 10, -2 }, { 2, 10, -2 }, { -1077, 10, -2 }, { 13, 10, -1 }, { 41, 10, -2 }, { -23, 10, -2 }, { -1, 10, 0 }, { -14, 10, -2 }, { -105, 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 { 863479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2291, 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, 13, 11, 4, 10, 12, 3, 9, 5, 7, 6, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.18", "13 0.57", "14 0.54", "15 0.43", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "3 -0.28", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.49", "5 -0.34", "6 -0.34", "7 0.06" } }, { 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 { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 2 acceptor", "1 4 donor", "5 3 5 6 14 15 rings", "6 16 17 18 19 20 21 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 3 } }