PC-Compounds ::= { { id { id cid 1943900 }, 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, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 25 }, aid2 { 12, 5, 22, 6, 12, 38, 22, 26, 26, 7, 8, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 14, 15, 17, 18, 19, 16, 39, 40, 20, 21, 22, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 24, 52, 25, 53, 24, 25, 26, 54, 55 }, order { double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -35962, 10, -4 }, { -15659, 10, -4 }, { -36651, 10, -4 }, { -8103, 10, -4 }, { -2799, 10, -4 }, { -33152, 10, -4 }, { -17948, 10, -4 }, { -39918, 10, -4 }, { -11902, 10, -4 }, { -33837, 10, -4 }, { -18722, 10, -4 }, { -37763, 10, -4 }, { 51999, 10, -4 }, { -41524, 10, -4 }, { 38688, 10, -4 }, { -31033, 10, -4 }, { 54689, 10, -4 }, { 53906, 10, -4 }, { 63603, 10, -4 }, { 35283, 10, -4 }, { 29646, 10, -4 }, { -17658, 10, -4 }, { 13787, 10, -4 }, { 2284, 10, -3 }, { 17201, 10, -4 }, { 992, 10, -4 }, { -36898, 10, -4 }, { -15619, 10, -4 }, { -13144, 10, -4 }, { -50665, 10, -4 }, { -38887, 10, -4 }, { -12809, 10, -4 }, { -1187, 10, -4 }, { -38422, 10, -4 }, { -36137, 10, -4 }, { -1462, 10, -3 }, { -16504, 10, -4 }, { -37685, 10, -4 }, { -43205, 10, -4 }, { -51096, 10, -4 }, { -29793, 10, -4 }, { -34393, 10, -4 }, { 64643, 10, -4 }, { 543, 10, -2 }, { 4743, 10, -3 }, { 6357, 10, -3 }, { 53566, 10, -4 }, { 46029, 10, -4 }, { 62816, 10, -4 }, { 63512, 10, -4 }, { 73388, 10, -4 }, { 42134, 10, -4 }, { 31774, 10, -4 }, { 20537, 10, -4 }, { 10363, 10, -4 } }, y { { -5591, 10, -4 }, { -26648, 10, -4 }, { 571, 10, -3 }, { -18704, 10, -4 }, { -21701, 10, -4 }, { 18766, 10, -4 }, { 20644, 10, -4 }, { 29871, 10, -4 }, { 22265, 10, -4 }, { 31477, 10, -4 }, { 33444, 10, -4 }, { -5473, 10, -4 }, { 6981, 10, -4 }, { -1783, 10, -3 }, { 692, 10, -4 }, { -28894, 10, -4 }, { 11668, 10, -4 }, { 19703, 10, -4 }, { -2882, 10, -4 }, { -3826, 10, -4 }, { -687, 10, -4 }, { -2438, 10, -3 }, { -1111, 10, -3 }, { -9726, 10, -4 }, { -6586, 10, -4 }, { -17185, 10, -4 }, { 19312, 10, -4 }, { 29601, 10, -4 }, { 12189, 10, -4 }, { 27896, 10, -4 }, { 39365, 10, -4 }, { 12845, 10, -4 }, { 24394, 10, -4 }, { 40087, 10, -4 }, { 22702, 10, -4 }, { 33871, 10, -4 }, { 43083, 10, -4 }, { 4669, 10, -4 }, { -15343, 10, -4 }, { -21439, 10, -4 }, { -31892, 10, -4 }, { -37742, 10, -4 }, { 16177, 10, -4 }, { 3268, 10, -4 }, { 19238, 10, -4 }, { 24498, 10, -4 }, { 17351, 10, -4 }, { 27058, 10, -4 }, { -12029, 10, -4 }, { -5828, 10, -4 }, { 1629, 10, -4 }, { -2879, 10, -4 }, { 2649, 10, -4 }, { -13127, 10, -4 }, { -7509, 10, -4 } }, z { { -22619, 10, -4 }, { 14785, 10, -4 }, { -2343, 10, -4 }, { -4747, 10, -4 }, { 17304, 10, -4 }, { -7483, 10, -4 }, { -7865, 10, -4 }, { 623, 10, -4 }, { 6081, 10, -4 }, { 14555, 10, -4 }, { 1391, 10, -3 }, { -10472, 10, -4 }, { -3779, 10, -4 }, { -2488, 10, -4 }, { -1404, 10, -4 }, { -3574, 10, -4 }, { -18465, 10, -4 }, { 5051, 10, -4 }, { -382, 10, -4 }, { 11346, 10, -4 }, { -11937, 10, -4 }, { 1707, 10, -4 }, { 3036, 10, -4 }, { 13564, 10, -4 }, { -9717, 10, -4 }, { 5311, 10, -4 }, { -17782, 10, -4 }, { -13764, 10, -4 }, { -12934, 10, -4 }, { 1557, 10, -4 }, { -4785, 10, -4 }, { 11623, 10, -4 }, { 5205, 10, -4 }, { 19554, 10, -4 }, { 20709, 10, -4 }, { 24063, 10, -4 }, { 9166, 10, -4 }, { 7702, 10, -4 }, { 8056, 10, -4 }, { -6433, 10, -4 }, { -14048, 10, -4 }, { 1952, 10, -4 }, { -1941, 10, -3 }, { -25498, 10, -4 }, { -21658, 10, -4 }, { 3103, 10, -4 }, { 15745, 10, -4 }, { 3031, 10, -4 }, { -6376, 10, -4 }, { 1017, 10, -3 }, { -2393, 10, -4 }, { 19723, 10, -4 }, { -22032, 10, -4 }, { 2363, 10, -3 }, { -1812, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001DA95C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 473957, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10291535 26 18338519741288429562", "10454371 7 18339655528985922092", "10670039 82 18410008836712825132", "10871710 139 18340763746490943869", "10937287 8 18052259492890733617", "11049842 53 18054776300434275330", "12107183 9 18046616803591329714", "12788726 201 18409163346304191723", "12954195 1 18341620304492443486", "13615921 28 18268422606901389613", "14251764 75 17911244923321366953", "14363568 33 17401778908861428873", "14713325 29 18412832408206419507", "14739800 52 18193253378198784664", "14840074 17 17749963171331805717", "14931854 50 18338218411268604365", "15119646 57 17489317364662608329", "15163728 17 18271814458101261775", "15183329 4 18187643575532569062", "15876981 60 18265051525588262911", "17492 54 18262220176225750087", "17818456 19 18194661706048547986", "21033648 144 17486771059531681560", "21033650 10 18264510493132579262", "21236236 1 18411139143198175556", "235170 7 17346320409913161190", "23557571 272 18341899627295146942", "3493558 16 17754740760272152444", "354706 132 18411706465814446036", "373842 8 18122900104457215504", "397830 11 10809630381038325766", "445580 125 18338241449357342630", "445580 37 18262246629219723612", "469060 322 17458639925453937681", "5048184 11 18194403290640284209", "5171179 24 17844799489617583129", "5283173 99 18342176670203016872", "531348 171 18202566155433708582", "550186 7 18273217482177371222", "59755656 520 18265057938095338556", "6299153 45 18042392548868674874", "7288768 16 18042415646933435899", "7808743 9 18339924814143514537", "9981440 41 18408041801388978090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 50839, 10, -2 }, { 1214, 10, -2 }, { 399, 10, -2 }, { 158, 10, -2 }, { 1571, 10, -2 }, { 142, 10, -2 }, { -13, 10, -2 }, { 48, 10, -1 }, { -304, 10, -2 }, { -606, 10, -2 }, { 146, 10, -2 }, { -4, 10, -2 }, { 5, 10, -2 }, { -129, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1066183, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 50, 41, 13, 33, 48, 35, 8, 12, 45, 49, 24, 29, 36, 44, 18, 25, 42, 27, 31, 3, 9, 23, 4, 2, 53, 38, 15, 46, 37, 19, 34, 32, 17, 16, 30, 10, 52, 21, 20, 7, 5, 51, 11, 40, 22, 6, 39, 43, 47, 26, 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 { "23", "1 -0.57", "12 0.57", "13 0.14", "14 0.06", "15 -0.14", "16 0.18", "2 -0.02", "20 -0.15", "21 -0.15", "22 0.3", "23 0.05", "24 -0.15", "25 -0.15", "26 0.46", "3 -0.73", "38 0.37", "4 -0.57", "5 -0.41", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.3" } }, { 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 { 82, 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 3 donor", "3 4 5 26 cation", "4 13 17 18 19 hydrophobe", "5 2 4 5 22 26 rings", "6 15 20 21 23 24 25 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 26, 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 } } }