PC-Compounds ::= { { id { id cid 5281417 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23 }, aid2 { 13, 14, 14, 16, 10, 32, 11, 33, 12, 34, 15, 35, 20, 24, 18, 39, 24, 11, 12, 25, 13, 26, 14, 27, 15, 28, 29, 30, 31, 17, 18, 19, 36, 21, 20, 22, 21, 37, 23, 38, 24, 40 }, order { 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, double, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 10, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 29, 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, 37, 38, 39, 40 }, conformers { { x { { 17534, 10, -4 }, { 7519, 10, -4 }, { 54474, 10, -4 }, { 49899, 10, -4 }, { 30019, 10, -4 }, { 12039, 10, -4 }, { -44664, 10, -4 }, { -5015, 10, -4 }, { -63609, 10, -4 }, { 41753, 10, -4 }, { 40958, 10, -4 }, { 30663, 10, -4 }, { 26733, 10, -4 }, { 17045, 10, -4 }, { 25422, 10, -4 }, { -5367, 10, -4 }, { -12123, 10, -4 }, { -11618, 10, -4 }, { -25278, 10, -4 }, { -31396, 10, -4 }, { -24741, 10, -4 }, { -32807, 10, -4 }, { -45373, 10, -4 }, { -52067, 10, -4 }, { 41365, 10, -4 }, { 44221, 10, -4 }, { 32938, 10, -4 }, { 23756, 10, -4 }, { 14151, 10, -4 }, { 31988, 10, -4 }, { 27691, 10, -4 }, { 61287, 10, -4 }, { 4704, 10, -3 }, { 28022, 10, -4 }, { 6295, 10, -4 }, { -7293, 10, -4 }, { -29766, 10, -4 }, { -28077, 10, -4 }, { -10909, 10, -4 }, { -51056, 10, -4 } }, y { { -4945, 10, -4 }, { 15963, 10, -4 }, { 10068, 10, -4 }, { -18465, 10, -4 }, { 24628, 10, -4 }, { -31718, 10, -4 }, { -2182, 10, -4 }, { 14774, 10, -4 }, { -10307, 10, -4 }, { 4136, 10, -4 }, { -9011, 10, -4 }, { 13756, 10, -4 }, { -14649, 10, -4 }, { 6814, 10, -4 }, { -27146, 10, -4 }, { 1149, 10, -3 }, { 7524, 10, -4 }, { 10911, 10, -4 }, { 2924, 10, -4 }, { 24, 10, -2 }, { 6338, 10, -4 }, { -1338, 10, -4 }, { -5662, 10, -4 }, { -6305, 10, -4 }, { 2346, 10, -4 }, { -7342, 10, -4 }, { 18064, 10, -4 }, { -17288, 10, -4 }, { 4187, 10, -4 }, { -35178, 10, -4 }, { -25012, 10, -4 }, { 3668, 10, -4 }, { -20065, 10, -4 }, { 21005, 10, -4 }, { -24475, 10, -4 }, { 8176, 10, -4 }, { 5819, 10, -4 }, { -952, 10, -4 }, { 13675, 10, -4 }, { -8859, 10, -4 } }, z { { 4893, 10, -4 }, { 2257, 10, -4 }, { -4943, 10, -4 }, { -5646, 10, -4 }, { -12559, 10, -4 }, { 7827, 10, -4 }, { 6426, 10, -4 }, { 27009, 10, -4 }, { -3552, 10, -4 }, { -7593, 10, -4 }, { 169, 10, -4 }, { -3333, 10, -4 }, { -14, 10, -3 }, { -3154, 10, -4 }, { 8508, 10, -4 }, { 3285, 10, -4 }, { -8264, 10, -4 }, { 15737, 10, -4 }, { -7377, 10, -4 }, { 512, 10, -3 }, { 16711, 10, -4 }, { -19049, 10, -4 }, { -17728, 10, -4 }, { -4604, 10, -4 }, { -18409, 10, -4 }, { 10508, 10, -4 }, { 6491, 10, -4 }, { -1038, 10, -3 }, { -13412, 10, -4 }, { 5043, 10, -4 }, { 19006, 10, -4 }, { -7627, 10, -4 }, { -14802, 10, -4 }, { -21359, 10, -4 }, { 10851, 10, -4 }, { -17981, 10, -4 }, { 26326, 10, -4 }, { -28799, 10, -4 }, { 34667, 10, -4 }, { -26394, 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 "0050968900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808954, 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 { 76214, 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 { "10366900 7 17386014927307241374", "11796584 16 18130788980142254591", "12236239 1 18131075921805360385", "12553582 1 17346306107888297549", "12596602 18 17847062189909974576", "12788726 201 17775576316713130513", "13009979 54 17843398475881346666", "13836976 161 18186805815990137124", "13911987 19 17969805127427956452", "14251757 17 17530959142866054931", "14659021 117 15953547796412630778", "14787075 74 18060412556499937296", "15183329 4 18336255749028026581", "15375462 189 18131345311007551913", "15537594 2 18272928354049253039", "17134984 74 18262507217407028523", "17138139 8 17984405593271590103", "1813 80 18130798862192563829", "18222031 100 16271633564575812349", "200 152 18413108355253758401", "20028762 73 18342455894781336766", "20511986 3 18201715111784562033", "20645477 70 18113616781236893396", "20715895 44 7996323125658723111", "21285901 2 17313095333058654799", "2297311 6 16128389180824009544", "235170 7 17603575314543988559", "23557571 272 15410627972725889241", "23559900 14 15936128547895170168", "23596394 208 17821442435232850566", "23598288 3 17844529894625810345", "238 59 18040152890399936306", "2838139 119 9366801628788652187", "2871803 45 18334295344816308766", "3004659 81 18412822469482674503", "33382 64 18335704975090669939", "351380 3 17989202655550984439", "4098825 35 18187922847080014605", "4340502 62 18339071717985511680", "4409770 3 15749478030280312097", "46194498 28 17530965829966644349", "59682541 52 18117533216507857319", "602551 16 16200426983530877062", "7970288 3 17489579078489658479", "8863177 126 17699563951539836687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44108, 10, -2 }, { 1161, 10, -2 }, { 227, 10, -2 }, { 166, 10, -2 }, { 426, 10, -2 }, { 127, 10, -2 }, { 48, 10, -2 }, { 362, 10, -2 }, { -408, 10, -2 }, { -285, 10, -2 }, { 48, 10, -2 }, { 135, 10, -2 }, { -48, 10, -2 }, { -145, 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 { 950918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2393, 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 "2012.02.08" }, value ivec { 2, 9, 26, 67, 41, 59, 44, 68, 43, 48, 47, 16, 13, 63, 65, 64, 40, 31, 70, 25, 23, 19, 62, 61, 57, 53, 7, 55, 76, 71, 73, 1, 10, 52, 66, 45, 8, 12, 50, 21, 3, 72, 74, 20, 75, 51, 27, 36, 15, 60, 35, 17, 14, 49, 46, 5, 28, 38, 33, 4, 56, 69, 24, 39, 6, 30, 22, 42, 58, 37, 34, 11, 29, 54, 32, 18 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.08", "17 -0.15", "18 0.08", "19 0.03", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.18", "23 -0.14", "24 0.71", "3 -0.68", "32 0.4", "33 0.4", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.68", "40 0.15", "5 -0.68", "6 -0.68", "7 -0.23", "8 -0.53", "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 { 42, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 donor", "1 9 acceptor", "6 1 10 11 12 13 14 rings", "6 16 17 18 19 20 21 rings", "6 7 19 20 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }