PC-Compounds ::= { { id { id cid 54778239 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 9, 17, 26, 5, 7, 9, 5, 10, 30, 6, 8, 13, 14, 12, 31, 32, 33, 34, 35, 11, 11, 15, 16, 17, 36, 37, 18, 38, 19, 39, 21, 40, 22, 41, 42, 43, 20, 44, 20, 45, 23, 22, 46, 47, 24, 25, 27, 48, 28, 49, 50, 51, 52, 29, 53, 29, 54, 55 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 6, below 8, parity any, type tetrahedral } }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 38315, 10, -4 }, { -11024, 10, -4 }, { 20096, 10, -4 }, { 21434, 10, -4 }, { 14863, 10, -4 }, { -174, 10, -4 }, { 12366, 10, -4 }, { 18527, 10, -4 }, { 33025, 10, -4 }, { 34357, 10, -4 }, { 40549, 10, -4 }, { 4253, 10, -4 }, { -4431, 10, -4 }, { -9547, 10, -4 }, { 41466, 10, -4 }, { 53685, 10, -4 }, { -3963, 10, -4 }, { -1806, 10, -3 }, { -23178, 10, -4 }, { -27435, 10, -4 }, { 54538, 10, -4 }, { 60663, 10, -4 }, { -41573, 10, -4 }, { -4855, 10, -3 }, { -48227, 10, -4 }, { -19102, 10, -4 }, { -62183, 10, -4 }, { -61858, 10, -4 }, { -68836, 10, -4 }, { 17794, 10, -4 }, { 6102, 10, -4 }, { 19415, 10, -4 }, { 14562, 10, -4 }, { 14771, 10, -4 }, { 29401, 10, -4 }, { -2474, 10, -4 }, { 10943, 10, -4 }, { 2575, 10, -4 }, { -6657, 10, -4 }, { 3685, 10, -3 }, { 58621, 10, -4 }, { 2629, 10, -4 }, { -11086, 10, -4 }, { -21212, 10, -4 }, { -30356, 10, -4 }, { 59912, 10, -4 }, { 70831, 10, -4 }, { -43515, 10, -4 }, { -42939, 10, -4 }, { -24244, 10, -4 }, { -26613, 10, -4 }, { -12915, 10, -4 }, { -67616, 10, -4 }, { -6704, 10, -3 }, { -79449, 10, -4 } }, y { { 21115, 10, -4 }, { 42574, 10, -4 }, { 8226, 10, -4 }, { -15909, 10, -4 }, { -5238, 10, -4 }, { -6464, 10, -4 }, { 2009, 10, -3 }, { -7704, 10, -4 }, { 10148, 10, -4 }, { -14495, 10, -4 }, { -2, 10, -1 }, { 25723, 10, -4 }, { -10717, 10, -4 }, { -3326, 10, -4 }, { -25728, 10, -4 }, { -776, 10, -4 }, { 37942, 10, -4 }, { -11833, 10, -4 }, { -4442, 10, -4 }, { -8697, 10, -4 }, { -24551, 10, -4 }, { -12071, 10, -4 }, { -9847, 10, -4 }, { 1059, 10, -4 }, { -2186, 10, -3 }, { 53854, 10, -4 }, { -46, 10, -4 }, { -22966, 10, -4 }, { -1206, 10, -3 }, { -25343, 10, -4 }, { 18011, 10, -4 }, { 27818, 10, -4 }, { -17298, 10, -4 }, { 164, 10, -4 }, { -7966, 10, -4 }, { 18177, 10, -4 }, { 28409, 10, -4 }, { -13007, 10, -4 }, { 17, 10, -4 }, { -35578, 10, -4 }, { 889, 10, -3 }, { 4588, 10, -3 }, { 3527, 10, -3 }, { -15109, 10, -4 }, { -1953, 10, -4 }, { -33369, 10, -4 }, { -11117, 10, -4 }, { 10497, 10, -4 }, { -30459, 10, -4 }, { 56993, 10, -4 }, { 51256, 10, -4 }, { 62151, 10, -4 }, { 8445, 10, -4 }, { -32319, 10, -4 }, { -12922, 10, -4 } }, z { { 599, 10, -4 }, { 9126, 10, -4 }, { -6178, 10, -4 }, { -2547, 10, -4 }, { -10128, 10, -4 }, { -7102, 10, -4 }, { -9975, 10, -4 }, { -2497, 10, -3 }, { -1107, 10, -4 }, { 2117, 10, -4 }, { 2773, 10, -4 }, { 1618, 10, -4 }, { 5482, 10, -4 }, { -16945, 10, -4 }, { 6609, 10, -4 }, { 753, 10, -3 }, { -2308, 10, -4 }, { 8223, 10, -4 }, { -14202, 10, -4 }, { -1617, 10, -4 }, { 11349, 10, -4 }, { 11763, 10, -4 }, { 1228, 10, -4 }, { 6418, 10, -4 }, { -1217, 10, -4 }, { 6052, 10, -4 }, { 9163, 10, -4 }, { 1528, 10, -4 }, { 6718, 10, -4 }, { -3438, 10, -4 }, { -18676, 10, -4 }, { -13299, 10, -4 }, { -28507, 10, -4 }, { -31594, 10, -4 }, { -26398, 10, -4 }, { 5813, 10, -4 }, { 9899, 10, -4 }, { 13462, 10, -4 }, { -26851, 10, -4 }, { 6355, 10, -4 }, { 8087, 10, -4 }, { -6009, 10, -4 }, { -10202, 10, -4 }, { 18103, 10, -4 }, { -21983, 10, -4 }, { 1471, 10, -3 }, { 15456, 10, -4 }, { 8382, 10, -4 }, { -526, 10, -3 }, { 15175, 10, -4 }, { -147, 10, -3 }, { 2499, 10, -4 }, { 13203, 10, -4 }, { -375, 10, -4 }, { 8855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0343D97F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1032222, 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 { 40622, 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 { "10006869 2 18271241720540176684", "10688039 33 18187081754300991605", "11456790 92 18334307461895088705", "11621639 254 10731877337531938778", "11646440 116 18333734619402934651", "12107183 9 18337677404392697185", "12166972 35 17822013124685554655", "12236239 1 17917990607282199750", "12422481 6 17987526917898762593", "12516196 113 18408884048686099730", "12788726 201 18338251387505736996", "13140716 1 18121204636315195962", "13150687 139 9799415555351819416", "13533116 47 18260548939541518490", "13692114 37 17766566751138007665", "13782708 43 17530676624012377235", "14028597 1 17895185563564146392", "14150022 121 18270956852649741464", "14400156 413 18116138043268488461", "14415360 78 17257356974164108661", "14849402 71 18264774444078394892", "14866123 147 17687455768078944610", "15347590 135 18262500573408438912", "15420108 30 17415269817897906404", "15475509 84 18340768156747494008", "17980427 23 17131258190224966709", "19301679 30 18339081462808026546", "1979834 28 17703800218531021103", "21041028 32 18410851044949605388", "21267235 1 18335699409082384794", "21304303 94 10665218246633148960", "21344244 78 18339913913442502176", "22182313 1 17559396843103648844", "23522609 53 17751388142648625341", "23559900 14 16081378504627080599", "23569943 247 17386838414314946643", "27425 322 13254784772543221210", "2838139 119 12823294585370790266", "345986 75 18042668564065986298", "3680242 22 18337404802734212401", "392239 28 18336835186791340993", "4015057 19 18263921223867552907", "4340502 62 15985108513383455454", "463206 1 18188206610499574490", "5104073 3 18049420584597200218", "6086070 43 18264185033896469639", "653340 110 18196937664857879697", "9777508 108 17980765930721585561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57511, 10, -2 }, { 1443, 10, -2 }, { 444, 10, -2 }, { 138, 10, -2 }, { 909, 10, -2 }, { 878, 10, -2 }, { 7, 10, -1 }, { -12, 10, 0 }, { -65, 10, -1 }, { 14, 10, -1 }, { -142, 10, -2 }, { -51, 10, -2 }, { -22, 10, -2 }, { -118, 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 { 1249112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3127, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 35, 7, 27, 41, 6, 31, 1, 26, 30, 5, 8, 40, 39, 36, 22, 32, 42, 24, 33, 38, 23, 19, 43, 9, 29, 16, 28, 10, 18, 17, 11, 4, 37, 12, 3, 13, 20, 21, 34, 15, 25, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.1", "11 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.56", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 0.4", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.81", "53 0.15", "54 0.15", "55 0.15", "6 -0.14", "7 0.3", "9 0.54" } }, { 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 { 66, 10, -1 } }, { 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 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "6 10 11 15 16 21 22 rings", "6 23 24 25 27 28 29 rings", "6 3 4 5 9 10 11 rings", "6 6 13 14 18 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }