PC-Compounds ::= { { id { id cid 73635 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 22, 22, 22 }, aid2 { 7, 12, 11, 15, 31, 17, 22, 19, 32, 21, 33, 8, 9, 23, 11, 24, 25, 13, 14, 11, 12, 15, 16, 17, 26, 20, 27, 18, 19, 28, 21, 19, 29, 21, 30, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 23, parity clockwise, 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 }, conformers { { x { { 4427, 10, -4 }, { 23037, 10, -4 }, { 46228, 10, -4 }, { -438, 10, -2 }, { 45947, 10, -4 }, { -57874, 10, -4 }, { -1652, 10, -4 }, { 2397, 10, -4 }, { -16677, 10, -4 }, { 25031, 10, -4 }, { 17397, 10, -4 }, { 18095, 10, -4 }, { -2345, 10, -3 }, { -23734, 10, -4 }, { 38989, 10, -4 }, { 25135, 10, -4 }, { -37292, 10, -4 }, { 45982, 10, -4 }, { 39073, 10, -4 }, { -37576, 10, -4 }, { -44354, 10, -4 }, { -45327, 10, -4 }, { 1755, 10, -4 }, { -2084, 10, -4 }, { -491, 10, -4 }, { -18051, 10, -4 }, { -18596, 10, -4 }, { 1979, 10, -3 }, { 56849, 10, -4 }, { -43021, 10, -4 }, { 55708, 10, -4 }, { 55472, 10, -4 }, { -60971, 10, -4 }, { -50806, 10, -4 }, { -35542, 10, -4 }, { -51029, 10, -4 } }, y { { 6915, 10, -4 }, { -28655, 10, -4 }, { -16962, 10, -4 }, { 4467, 10, -4 }, { 29728, 10, -4 }, { 1333, 10, -4 }, { -5588, 10, -4 }, { -16653, 10, -4 }, { -3724, 10, -4 }, { -5675, 10, -4 }, { -1806, 10, -3 }, { 6173, 10, -4 }, { -45, 10, -3 }, { -5294, 10, -4 }, { -5695, 10, -4 }, { 18103, 10, -4 }, { 1257, 10, -4 }, { 6229, 10, -4 }, { 18109, 10, -4 }, { -3587, 10, -4 }, { -311, 10, -4 }, { 1834, 10, -3 }, { -8149, 10, -4 }, { -26192, 10, -4 }, { -14473, 10, -4 }, { 907, 10, -4 }, { -7846, 10, -4 }, { 27377, 10, -4 }, { 6319, 10, -4 }, { -4822, 10, -4 }, { -14795, 10, -4 }, { 27908, 10, -4 }, { 3173, 10, -4 }, { 23427, 10, -4 }, { 23038, 10, -4 }, { 19271, 10, -4 } }, z { { -1988, 10, -4 }, { 6473, 10, -4 }, { 4535, 10, -4 }, { 17299, 10, -4 }, { -4034, 10, -4 }, { -6465, 10, -4 }, { -5592, 10, -4 }, { 4128, 10, -4 }, { -5791, 10, -4 }, { 1431, 10, -4 }, { 4007, 10, -4 }, { -1204, 10, -4 }, { 5951, 10, -4 }, { -17717, 10, -4 }, { 2046, 10, -4 }, { -2894, 10, -4 }, { 5768, 10, -4 }, { 144, 10, -4 }, { -2271, 10, -4 }, { -179, 10, -2 }, { -6157, 10, -4 }, { 20231, 10, -4 }, { -15735, 10, -4 }, { 1128, 10, -4 }, { 14471, 10, -4 }, { 15288, 10, -4 }, { -26945, 10, -4 }, { -48, 10, -2 }, { 611, 10, -4 }, { -27222, 10, -4 }, { 4552, 10, -4 }, { -3286, 10, -4 }, { 257, 10, -3 }, { 12235, 10, -4 }, { 21647, 10, -4 }, { 29514, 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 "00011FA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733452, 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 { 45702, 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 { "10411042 1 17903347109982542154", "10615611 76 18130526175024850497", "10906281 52 18339369669163547636", "10912923 1 18201718474569439431", "11370993 144 17968949578516131625", "11471102 20 18334851719375266510", "11552529 35 18266465493489545923", "11796584 16 15625951915431806142", "12107183 9 17694789523684357235", "12236239 1 18131064931490309415", "12390115 104 17974302207305325780", "12403259 415 17603857897294928142", "12596602 18 18412830209562277307", "12616971 3 18343585113963643106", "12644460 14 18259698978572375146", "12670546 56 18131063822961557033", "12916748 109 17132114675660765663", "13140716 1 18261107534851678522", "13631057 29 18052248794190925447", "13675066 3 17385443240968314334", "14386348 63 17095523963933858079", "14739800 52 17416948699392135160", "14848178 96 18195521721857721824", "15475509 8 18056782952842149878", "15842332 3 18131056122301791655", "16752209 62 16773504530350931463", "17818456 19 17057534625570243714", "17844677 252 18261110738348557813", "1813 80 17984143652265226806", "18186145 218 18408603695249267150", "200 152 18341040874686243095", "204376 136 18189052152267934830", "20511986 3 18131057208917838129", "20612939 158 18410008840849582452", "20645477 70 18260536806206062294", "20739085 24 18187660080569609316", "21033648 144 18335692901320065468", "21033648 29 17385712600037618125", "21033650 10 16486713431714602242", "21065201 7 15140956197541691939", "22122407 14 18340216198222116513", "23559900 14 15792565249694307074", "268830 7 18410293601149532265", "3268164 11 15985094203174754477", "335352 9 18335418007198538214", "341906 21 16773794758222831137", "34797466 226 15267060410265579312", "38570 142 18267607847505549516", "474 4 18410009983136913560", "5104073 3 18261391199876458874", "5895379 119 16916799439502308224", "6034566 193 17536889028171380812", "633830 44 18342749528413836222", "77492 1 18059848455125950103", "8272917 22 18410289190350020678", "90127 26 17749383750305060165", "9981440 41 16978684630995926512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1166, 10, -2 }, { 222, 10, -2 }, { 136, 10, -2 }, { 44, 10, -1 }, { 31, 10, -2 }, { -5, 10, -2 }, { 416, 10, -2 }, { -75, 10, -2 }, { -306, 10, -2 }, { -49, 10, -2 }, { 226, 10, -2 }, { 19, 10, -2 }, { -223, 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 { 920986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 4, 11, 5, 7, 9, 3, 6, 2, 12, 8 } } } } }, 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 -0.36", "10 0.09", "11 0.42", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 0.08", "22 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "4 -0.36", "5 -0.53", "6 -0.53", "7 0.42", "8 0.06", "9 -0.14" } }, { 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 { 26, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 10 11 12 rings", "6 10 12 15 16 18 19 rings", "6 9 13 14 17 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 63 } } }