PC-Compounds ::= { { id { id cid 5309717 }, 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, 56, 57, 58, 59 }, element { o, o, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 20, 24, 21, 27, 22, 28, 23, 29, 20, 11, 16, 36, 9, 10, 14, 31, 11, 32, 33, 13, 34, 35, 12, 13, 15, 17, 18, 16, 19, 20, 22, 37, 21, 38, 39, 40, 41, 23, 23, 25, 42, 43, 26, 44, 45, 30, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 31, 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, 56, 57, 58, 59 }, conformers { { x { { -31, 10, -2 }, { -49701, 10, -4 }, { 49002, 10, -4 }, { 54397, 10, -4 }, { 64335, 10, -4 }, { -56463, 10, -4 }, { -23531, 10, -4 }, { 12866, 10, -4 }, { 176, 10, -3 }, { 1204, 10, -3 }, { -11241, 10, -4 }, { -13051, 10, -4 }, { -1727, 10, -4 }, { 26632, 10, -4 }, { -26983, 10, -4 }, { -33219, 10, -4 }, { 34324, 10, -4 }, { 31603, 10, -4 }, { -33672, 10, -4 }, { -47209, 10, -4 }, { 44266, 10, -4 }, { 46986, 10, -4 }, { 51955, 10, -4 }, { -63397, 10, -4 }, { -63934, 10, -4 }, { -78299, 10, -4 }, { 40507, 10, -4 }, { 4858, 10, -3 }, { 65077, 10, -4 }, { -78806, 10, -4 }, { 10911, 10, -4 }, { 3621, 10, -4 }, { 142, 10, -3 }, { 19492, 10, -4 }, { 14081, 10, -4 }, { -25227, 10, -4 }, { 29972, 10, -4 }, { 25254, 10, -4 }, { -26757, 10, -4 }, { -4099, 10, -3 }, { -38921, 10, -4 }, { -68724, 10, -4 }, { -67963, 10, -4 }, { -58825, 10, -4 }, { -58243, 10, -4 }, { -8322, 10, -3 }, { -83961, 10, -4 }, { 31256, 10, -4 }, { 38624, 10, -4 }, { 45856, 10, -4 }, { 46882, 10, -4 }, { 39523, 10, -4 }, { 55839, 10, -4 }, { 61371, 10, -4 }, { 59358, 10, -4 }, { 75559, 10, -4 }, { -73486, 10, -4 }, { -89184, 10, -4 }, { -74263, 10, -4 } }, y { { -41035, 10, -4 }, { 663, 10, -3 }, { 9028, 10, -4 }, { 9068, 10, -4 }, { 14707, 10, -4 }, { -1527, 10, -3 }, { -151, 10, -4 }, { -8351, 10, -4 }, { 1062, 10, -4 }, { -22421, 10, -4 }, { -6124, 10, -4 }, { -19793, 10, -4 }, { -28845, 10, -4 }, { -2179, 10, -4 }, { -22172, 10, -4 }, { -9862, 10, -4 }, { 666, 10, -4 }, { 647, 10, -4 }, { -35339, 10, -4 }, { -6944, 10, -4 }, { 6318, 10, -4 }, { 6339, 10, -4 }, { 9166, 10, -4 }, { 10788, 10, -4 }, { 25996, 10, -4 }, { 31136, 10, -4 }, { 5811, 10, -4 }, { 5872, 10, -4 }, { 28943, 10, -4 }, { 46311, 10, -4 }, { -9763, 10, -4 }, { 4021, 10, -4 }, { 10235, 10, -4 }, { -2903, 10, -3 }, { -22035, 10, -4 }, { 9817, 10, -4 }, { -1736, 10, -4 }, { -177, 10, -3 }, { -436, 10, -2 }, { -3562, 10, -3 }, { -37342, 10, -4 }, { 6631, 10, -4 }, { 7032, 10, -4 }, { 29602, 10, -4 }, { 30021, 10, -4 }, { 27809, 10, -4 }, { 26947, 10, -4 }, { 11674, 10, -4 }, { -4962, 10, -4 }, { 8633, 10, -4 }, { -4898, 10, -4 }, { 1174, 10, -3 }, { 8703, 10, -4 }, { 33062, 10, -4 }, { 33044, 10, -4 }, { 31819, 10, -4 }, { 50836, 10, -4 }, { 49776, 10, -4 }, { 49935, 10, -4 } }, z { { 431, 10, -4 }, { -379, 10, -4 }, { 24478, 10, -4 }, { -23113, 10, -4 }, { 2115, 10, -4 }, { -1161, 10, -4 }, { 602, 10, -4 }, { -3733, 10, -4 }, { 1595, 10, -4 }, { 2718, 10, -4 }, { 969, 10, -4 }, { 66, 10, -3 }, { 953, 10, -4 }, { -2167, 10, -4 }, { -18, 10, -4 }, { -23, 10, -4 }, { -13451, 10, -4 }, { 10555, 10, -4 }, { -587, 10, -4 }, { -574, 10, -4 }, { 11995, 10, -4 }, { -12012, 10, -4 }, { 711, 10, -4 }, { -88, 10, -3 }, { -564, 10, -4 }, { -911, 10, -4 }, { 35472, 10, -4 }, { -35735, 10, -4 }, { 2213, 10, -4 }, { -158, 10, -4 }, { -14475, 10, -4 }, { 11986, 10, -4 }, { -4407, 10, -4 }, { -1873, 10, -4 }, { 13483, 10, -4 }, { 724, 10, -4 }, { -23089, 10, -4 }, { 19001, 10, -4 }, { -2346, 10, -4 }, { -8731, 10, -4 }, { 8814, 10, -4 }, { 7751, 10, -4 }, { -10109, 10, -4 }, { 8453, 10, -4 }, { -9037, 10, -4 }, { -10124, 10, -4 }, { 7488, 10, -4 }, { 35285, 10, -4 }, { 3611, 10, -3 }, { 44601, 10, -4 }, { -36793, 10, -4 }, { -37614, 10, -4 }, { -43431, 10, -4 }, { -7227, 10, -4 }, { 10597, 10, -4 }, { 34, 10, -2 }, { -8588, 10, -4 }, { -437, 10, -4 }, { 9119, 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 "0051051500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873682, 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 { 55916, 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 18113907044492340497", "10554248 39 18115008749946903127", "10906281 52 17895207584172474527", "10981352 41 11819293143628119913", "11475781 23 18201722833908867980", "12236239 1 17677885915777283610", "12422481 6 17386836240870836375", "13540713 4 18339098007776645539", "14294032 229 18334008389783147429", "15238133 3 18335135401680278856", "15803439 3 16845283918261972687", "19304671 126 17489305240122950881", "20511986 3 17461142512761156062", "20554085 129 18200864111043040467", "20691028 202 18337111151694301893", "20982279 24 14058092293868717648", "21033648 29 18272642493446332712", "21298829 104 18337673015079311861", "21424621 283 18410854356838505697", "22033318 11 17531526481933759053", "22122407 14 17096100176287802373", "23522609 53 17531544168513691077", "23559900 14 18130235960116499470", "23569914 152 17054726421607655527", "2748736 6 18336256865392657677", "3388396 114 13829285177456785338", "3918712 181 18341045238083957049", "4015057 19 15913056477218090826", "44249763 50 17631429281502422433", "5104073 3 17458340891959909571", "5219985 13 18337951170130068767", "59682541 52 17131558223692157566", "636775 72 18339921640121036913", "6697151 62 16414930656145426166", "9849439 229 18335983090896214913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57719, 10, -2 }, { 2039, 10, -2 }, { 429, 10, -2 }, { 201, 10, -2 }, { 2199, 10, -2 }, { 27, 10, -2 }, { -1, 10, -2 }, { 2773, 10, -2 }, { 145, 10, -2 }, { 929, 10, -2 }, { -9, 10, -2 }, { -639, 10, -2 }, { 94, 10, -2 }, { 19, 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 { 1223787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3237, 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, 12, 15, 65, 19, 55, 42, 47, 54, 40, 38, 28, 45, 35, 44, 23, 27, 25, 64, 2, 49, 13, 43, 41, 37, 16, 51, 50, 26, 62, 63, 57, 22, 36, 31, 24, 20, 11, 18, 46, 48, 34, 33, 9, 32, 4, 60, 8, 3, 17, 59, 53, 5, 6, 29, 56, 10, 14, 52, 61, 21, 58, 30, 39, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.06", "11 -0.33", "12 -0.09", "13 0.6", "14 -0.14", "15 -0.18", "16 -0.24", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.43", "20 0.81", "21 0.08", "22 0.08", "23 0.08", "24 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "36 0.27", "37 0.15", "38 0.15", "4 -0.36", "5 -0.36", "6 -0.57", "7 0.03", "8 0.14", "9 0.18" } }, { 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 { 96, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 7 11 12 15 16 rings", "6 14 17 18 21 22 23 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 20 } } }