PC-Compounds ::= { { id { id cid 45106920 }, 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 { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 9, 19, 6, 9, 11, 8, 10, 19, 36, 37, 10, 13, 8, 9, 23, 24, 12, 14, 19, 25, 26, 17, 18, 15, 27, 16, 28, 16, 29, 30, 20, 31, 21, 32, 22, 33, 22, 34, 35 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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 { { -2823, 10, -4 }, { -33818, 10, -4 }, { -14747, 10, -4 }, { 8222, 10, -4 }, { -48381, 10, -4 }, { -16271, 10, -4 }, { 5341, 10, -4 }, { 13528, 10, -4 }, { -4291, 10, -4 }, { -5373, 10, -4 }, { -25289, 10, -4 }, { 28025, 10, -4 }, { -29333, 10, -4 }, { -7965, 10, -4 }, { -31644, 10, -4 }, { -20938, 10, -4 }, { 32749, 10, -4 }, { 36893, 10, -4 }, { -35924, 10, -4 }, { 46342, 10, -4 }, { 50487, 10, -4 }, { 55211, 10, -4 }, { 11589, 10, -4 }, { -169, 10, -4 }, { -21139, 10, -4 }, { -29357, 10, -4 }, { -38192, 10, -4 }, { 337, 10, -4 }, { -41817, 10, -4 }, { -22636, 10, -4 }, { 261, 10, -2 }, { 33449, 10, -4 }, { 50016, 10, -4 }, { 57397, 10, -4 }, { 65793, 10, -4 }, { -56502, 10, -4 }, { -49939, 10, -4 } }, y { { -26609, 10, -4 }, { -20757, 10, -4 }, { -6937, 10, -4 }, { 13088, 10, -4 }, { -19482, 10, -4 }, { 7306, 10, -4 }, { -7081, 10, -4 }, { 2589, 10, -4 }, { -14479, 10, -4 }, { 16282, 10, -4 }, { -14189, 10, -4 }, { -53, 10, -4 }, { 12671, 10, -4 }, { 3003, 10, -3 }, { 26323, 10, -4 }, { 35019, 10, -4 }, { -13174, 10, -4 }, { 10594, 10, -4 }, { -18617, 10, -4 }, { -15647, 10, -4 }, { 8123, 10, -4 }, { -4999, 10, -4 }, { -14279, 10, -4 }, { -1701, 10, -4 }, { -23219, 10, -4 }, { -8018, 10, -4 }, { 6466, 10, -4 }, { 37047, 10, -4 }, { 30098, 10, -4 }, { 45657, 10, -4 }, { -21705, 10, -4 }, { 20898, 10, -4 }, { -25862, 10, -4 }, { 16412, 10, -4 }, { -6923, 10, -4 }, { -22192, 10, -4 }, { -17585, 10, -4 } }, z { { -51, 10, -3 }, { -11351, 10, -4 }, { 3228, 10, -4 }, { 2356, 10, -4 }, { 6394, 10, -4 }, { 1613, 10, -4 }, { -11132, 10, -4 }, { -3036, 10, -4 }, { -2227, 10, -4 }, { 575, 10, -4 }, { 10342, 10, -4 }, { -972, 10, -4 }, { 1141, 10, -4 }, { -1157, 10, -4 }, { -628, 10, -4 }, { -1846, 10, -4 }, { -638, 10, -4 }, { 612, 10, -4 }, { 557, 10, -4 }, { 1281, 10, -4 }, { 2532, 10, -4 }, { 2867, 10, -4 }, { -16497, 10, -4 }, { -18936, 10, -4 }, { 14967, 10, -4 }, { 18432, 10, -4 }, { 1882, 10, -4 }, { -1822, 10, -4 }, { -1065, 10, -4 }, { -3182, 10, -4 }, { -158, 10, -3 }, { 313, 10, -4 }, { 16, 10, -2 }, { 3752, 10, -4 }, { 4371, 10, -4 }, { 949, 10, -4 }, { 16243, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02B046E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 860227, 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 { 35535, 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 { "10319926 262 18268131099524413250", "10411042 1 18266178508058854795", "10616163 171 18338517439307362354", "10670039 82 18262815050951093228", "10688039 33 18187930629217590477", "11370993 70 18193554459194804972", "12107183 9 17758108203731642162", "12403259 118 18410846664948133104", "12403259 226 18342733048445285040", "12403814 3 18130788992478770143", "12422481 6 18198650786089672907", "12553582 1 18193855952671048102", "12788726 201 18263378013097929406", "13004483 165 18338227271137418635", "13140716 1 18412271644417511537", "13583140 156 17846202342369460850", "138480 1 16176788213799543049", "14251751 93 18336262327983974538", "14420673 8 17976820883792604538", "14508225 48 18337098068870607581", "15042514 8 18409453553223656393", "15099037 37 18412546504759061532", "15196674 1 18411138018106674026", "16087824 20 18337953382476731965", "16752209 62 18409721863930393498", "16945 1 17833837449172716457", "17357779 13 18268696359510648549", "17492 89 18409730617322169298", "20510252 161 18342178860266994920", "21065198 57 18266741290687730736", "21065199 12 18412823569558564402", "21236236 1 18412825772402137321", "21267235 1 18410301341329517294", "21339142 126 18342175592124280895", "22182313 1 17987815002693070143", "23227448 37 18339922593582106100", "23402539 116 18343015640313965807", "23419403 2 17417231243404154681", "23557571 272 18343030990516116380", "23558518 356 18260556580377696938", "23559900 14 18127408944001903662", "23845131 108 17619083737455678985", "2748010 2 18198363778751966407", "350125 39 18412267258860120352", "4214541 1 18337953390211597936", "4340502 62 18123196697496858897", "5104073 3 18341044139114446888", "5283173 99 18187631484555923229", "53917941 68 18117543060167055245", "5924683 9 18411976953456639602", "7164475 11 18408045126030800916", "9709674 26 18198906903305083030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 957, 10, -2 }, { 348, 10, -2 }, { 79, 10, -2 }, { 982, 10, -2 }, { 145, 10, -2 }, { -6, 10, -2 }, { -262, 10, -2 }, { 123, 10, -2 }, { -44, 10, -1 }, { -12, 10, -2 }, { -25, 10, -2 }, { -23, 10, -2 }, { 26, 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 { 928657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2273, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 2, 8, 25, 15, 9, 12, 22, 23, 19, 26, 4, 29, 14, 24, 5, 27, 17, 6, 10, 28, 7, 11, 18, 13, 3, 16, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.18", "11 0.36", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "4 -0.63", "5 -0.8", "6 0.12", "7 0.12", "8 0.3", "9 0.57" } }, { 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 { 34, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "6 12 17 18 20 21 22 rings", "6 6 10 13 14 15 16 rings", "7 3 4 6 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 6 } } }