PC-Compounds ::= { { id { id cid 4602787 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 14, 16, 9, 9, 10, 10, 11, 16, 25, 14, 16, 27, 12, 20, 12, 13, 14, 17, 26, 18, 19, 21, 22, 28, 20, 29, 22, 30, 23, 24, 31, 32, 24, 33, 34 }, order { double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 26, right 17, rtop 22, rbottom 28, parity any, type planar }, planar { left 19, ltop 15, lbottom 30, right 22, rtop 17, rbottom 32, 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, 33, 34 }, conformers { { x { { -60581, 10, -4 }, { -51083, 10, -4 }, { -23617, 10, -4 }, { -43277, 10, -4 }, { 77609, 10, -4 }, { 63224, 10, -4 }, { -35034, 10, -4 }, { -56013, 10, -4 }, { -3508, 10, -3 }, { 65827, 10, -4 }, { -30746, 10, -4 }, { -39186, 10, -4 }, { -17242, 10, -4 }, { -52872, 10, -4 }, { 31579, 10, -4 }, { -47603, 10, -4 }, { -658, 10, -3 }, { 41925, 10, -4 }, { 17651, 10, -4 }, { 55109, 10, -4 }, { 34064, 10, -4 }, { 691, 10, -3 }, { 57768, 10, -4 }, { 47246, 10, -4 }, { -28546, 10, -4 }, { -16154, 10, -4 }, { -65298, 10, -4 }, { -7845, 10, -4 }, { 39638, 10, -4 }, { 16321, 10, -4 }, { 26215, 10, -4 }, { 7861, 10, -4 }, { 6791, 10, -3 }, { 49322, 10, -4 } }, y { { 9795, 10, -4 }, { -32268, 10, -4 }, { 22274, 10, -4 }, { 26645, 10, -4 }, { -5003, 10, -4 }, { -14737, 10, -4 }, { -15837, 10, -4 }, { -11331, 10, -4 }, { 19134, 10, -4 }, { -7344, 10, -4 }, { -2891, 10, -4 }, { 573, 10, -3 }, { -12, 10, -3 }, { 1897, 10, -4 }, { 193, 10, -3 }, { -20654, 10, -4 }, { -1786, 10, -4 }, { -3902, 10, -4 }, { -666, 10, -4 }, { -1444, 10, -4 }, { 10153, 10, -4 }, { 1, 10, -1 }, { 6813, 10, -4 }, { 12612, 10, -4 }, { -22269, 10, -4 }, { 3015, 10, -4 }, { -14524, 10, -4 }, { -5195, 10, -4 }, { -10323, 10, -4 }, { -4289, 10, -4 }, { 1506, 10, -3 }, { 4336, 10, -4 }, { 8963, 10, -4 }, { 19083, 10, -4 } }, z { { 10806, 10, -4 }, { -5614, 10, -4 }, { 342, 10, -4 }, { 9256, 10, -4 }, { 5211, 10, -4 }, { 18636, 10, -4 }, { -6819, 10, -4 }, { 2652, 10, -4 }, { 381, 10, -3 }, { 8836, 10, -4 }, { -4545, 10, -4 }, { 1325, 10, -4 }, { -8915, 10, -4 }, { 5442, 10, -4 }, { -1672, 10, -4 }, { -3428, 10, -4 }, { -1056, 10, -4 }, { 5467, 10, -4 }, { 2369, 10, -4 }, { 1629, 10, -4 }, { -12545, 10, -4 }, { -5509, 10, -4 }, { -9296, 10, -4 }, { -16381, 10, -4 }, { -11279, 10, -4 }, { -19273, 10, -4 }, { 5268, 10, -4 }, { 9195, 10, -4 }, { 13942, 10, -4 }, { 12547, 10, -4 }, { -18211, 10, -4 }, { -15799, 10, -4 }, { -12566, 10, -4 }, { -24855, 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 "00463BA300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831731, 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 { 61129, 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 17560796667366006328", "10299344 5 18260832609441455662", "10319926 262 18130497600137399170", "10411042 1 18055070128796855383", "10595046 47 18336267933159044844", "10912923 1 18260833713200500220", "11315181 36 18335700563700041573", "12091667 2 16950279589815660855", "12107183 9 17831860144560004395", "12166972 35 17749111114756400780", "12236239 1 18186804690139220508", "12616971 3 18040157322526507116", "13073987 5 18411696625864210712", "13533116 47 17894630362380403552", "13668630 136 15719397256671025747", "14251764 18 18186522120863565252", "14849402 71 18262521519964804452", "15183329 4 17676202486028714266", "15250474 111 18335976540845170602", "15348495 7 17417522635618678266", "15716309 27 17967534570853285171", "1577012 14 18261116292036644692", "16079462 125 16200144375020370992", "17780758 139 18411133641487507087", "17844677 252 18202004373468324056", "17857418 61 18259701207544343790", "18927931 339 18201442519322251303", "19377110 9 18333731308167499130", "21033648 29 16702301230698095313", "21267235 1 17749107748139778318", "21315759 40 18114181960120326318", "21585481 151 18267297648331466730", "220451 1 18260271867016750766", "2297311 6 18059306447628067693", "2303208 19 16988857089400827446", "23081809 10 18187087273707928612", "23402539 116 18409448115805291119", "23522609 53 18116460139523592868", "23559900 14 18265889353859960473", "300161 21 11743838058464762812", "3663271 9 18409445899807907680", "397830 11 16987705969646794226", "4015057 19 17023475259998620501", "4169191 19 13901609884269395490", "5104073 3 18201440341098774441", "5283156 175 18261108590996784727", "531348 171 17749377136345490255", "59755656 520 17022625286418732731", "7495541 125 18271526493766466416", "9996256 80 18334294266932361870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43877, 10, -2 }, { 2012, 10, -2 }, { 21, 10, -1 }, { 117, 10, -2 }, { 1522, 10, -2 }, { 27, 10, -2 }, { -2, 10, -2 }, { 463, 10, -2 }, { -444, 10, -2 }, { -389, 10, -2 }, { -6, 10, -2 }, { 122, 10, -2 }, { -4, 10, -2 }, { -327, 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 { 947167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2381, 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 "2010.05.05" }, value ivec { 2, 3, 5, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.91", "11 0.11", "12 0.22", "13 -0.15", "14 0.62", "15 0.03", "16 0.69", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.57", "20 0.13", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.37", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.54", "8 -0.49", "9 0.84" } }, { 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 { 5, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 15 18 20 21 23 24 rings", "6 7 8 11 12 14 16 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 6 } } }