PC-Compounds ::= { { id { id cid 42601330 }, 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, 60, 61, 62, 63, 64, 65, 66, 67 }, element { 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 23, 23, 24, 60, 5, 8, 10, 12, 6, 11, 31, 7, 16, 18, 13, 14, 32, 9, 33, 34, 15, 17, 21, 13, 35, 36, 15, 37, 38, 17, 39, 40, 41, 42, 19, 22, 23, 43, 44, 20, 45, 46, 47, 48, 49, 20, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 25, 61, 62, 26, 27, 28, 63, 29, 64, 30, 65, 30, 66, 67 }, order { double, 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, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 10, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 16, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 17, bottom 15, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 22, bottom 19, below 23, parity counterclockwise, 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, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -31719, 10, -4 }, { 3449, 10, -3 }, { 27436, 10, -4 }, { -24674, 10, -4 }, { -19607, 10, -4 }, { -403, 10, -3 }, { 1852, 10, -4 }, { -40115, 10, -4 }, { -42467, 10, -4 }, { -20638, 10, -4 }, { -24499, 10, -4 }, { -20905, 10, -4 }, { -8919, 10, -4 }, { 15527, 10, -4 }, { -39067, 10, -4 }, { -283, 10, -3 }, { -31758, 10, -4 }, { 418, 10, -3 }, { 15575, 10, -4 }, { 11009, 10, -4 }, { -56504, 10, -4 }, { 19553, 10, -4 }, { 26832, 10, -4 }, { 37473, 10, -4 }, { 33067, 10, -4 }, { 35867, 10, -4 }, { 26166, 10, -4 }, { 31768, 10, -4 }, { 22067, 10, -4 }, { 24869, 10, -4 }, { -25005, 10, -4 }, { 3262, 10, -4 }, { -44107, 10, -4 }, { -44872, 10, -4 }, { -29091, 10, -4 }, { -18176, 10, -4 }, { -2327, 10, -3 }, { -18418, 10, -4 }, { -11042, 10, -4 }, { -2178, 10, -3 }, { -5027, 10, -4 }, { -12558, 10, -4 }, { -4081, 10, -3 }, { -45712, 10, -4 }, { -5747, 10, -4 }, { -9906, 10, -4 }, { 3623, 10, -4 }, { 735, 10, -4 }, { 14711, 10, -4 }, { 8904, 10, -4 }, { 25539, 10, -4 }, { 18174, 10, -4 }, { 1061, 10, -3 }, { -64047, 10, -4 }, { -57838, 10, -4 }, { -58541, 10, -4 }, { 13856, 10, -4 }, { 17898, 10, -4 }, { 30147, 10, -4 }, { 20886, 10, -4 }, { 46827, 10, -4 }, { 39469, 10, -4 }, { 41246, 10, -4 }, { 23898, 10, -4 }, { 33946, 10, -4 }, { 16683, 10, -4 }, { 21671, 10, -4 } }, y { { 29727, 10, -4 }, { -15719, 10, -4 }, { -5155, 10, -4 }, { -5249, 10, -4 }, { -8445, 10, -4 }, { -11946, 10, -4 }, { -16836, 10, -4 }, { -4151, 10, -4 }, { 8776, 10, -4 }, { -16133, 10, -4 }, { 202, 10, -3 }, { 9025, 10, -4 }, { -24886, 10, -4 }, { -24557, 10, -4 }, { 6402, 10, -4 }, { -23257, 10, -4 }, { 1749, 10, -3 }, { 172, 10, -4 }, { -35061, 10, -4 }, { -29504, 10, -4 }, { 14266, 10, -4 }, { -31516, 10, -4 }, { -14758, 10, -4 }, { 5234, 10, -4 }, { 17562, 10, -4 }, { 18948, 10, -4 }, { 27625, 10, -4 }, { 30397, 10, -4 }, { 39072, 10, -4 }, { 40458, 10, -4 }, { -17668, 10, -4 }, { -781, 10, -3 }, { -3369, 10, -4 }, { -12827, 10, -4 }, { -22832, 10, -4 }, { -11552, 10, -4 }, { -1887, 10, -4 }, { 11113, 10, -4 }, { 12264, 10, -4 }, { 10151, 10, -4 }, { -2954, 10, -3 }, { -33103, 10, -4 }, { 15517, 10, -4 }, { -1304, 10, -4 }, { -19434, 10, -4 }, { -31331, 10, -4 }, { 8654, 10, -4 }, { 3516, 10, -4 }, { -2109, 10, -4 }, { -43344, 10, -4 }, { -39513, 10, -4 }, { -2233, 10, -3 }, { -37728, 10, -4 }, { 7175, 10, -4 }, { 23674, 10, -4 }, { 16357, 10, -4 }, { -40758, 10, -4 }, { -25227, 10, -4 }, { -34393, 10, -4 }, { -5274, 10, -4 }, { 1401, 10, -4 }, { 7535, 10, -4 }, { 11199, 10, -4 }, { 26649, 10, -4 }, { 31474, 10, -4 }, { 46902, 10, -4 }, { 49369, 10, -4 } }, z { { 5586, 10, -4 }, { -7156, 10, -4 }, { 12352, 10, -4 }, { 729, 10, -3 }, { -7159, 10, -4 }, { -8314, 10, -4 }, { 5554, 10, -4 }, { 7033, 10, -4 }, { -778, 10, -4 }, { 17364, 10, -4 }, { -17535, 10, -4 }, { 12009, 10, -4 }, { 13032, 10, -4 }, { 4577, 10, -4 }, { -15545, 10, -4 }, { -18996, 10, -4 }, { 5636, 10, -4 }, { -13463, 10, -4 }, { -6645, 10, -4 }, { -20056, 10, -4 }, { 1162, 10, -4 }, { 17761, 10, -4 }, { 2399, 10, -4 }, { 12715, 10, -4 }, { 5364, 10, -4 }, { -8231, 10, -4 }, { 12124, 10, -4 }, { -15065, 10, -4 }, { 5289, 10, -4 }, { -8306, 10, -4 }, { -9833, 10, -4 }, { 11606, 10, -4 }, { 17244, 10, -4 }, { 2306, 10, -4 }, { 19419, 10, -4 }, { 27029, 10, -4 }, { -27703, 10, -4 }, { -16932, 10, -4 }, { 8729, 10, -4 }, { 22865, 10, -4 }, { 22131, 10, -4 }, { 675, 10, -3 }, { -21398, 10, -4 }, { -1966, 10, -3 }, { -2886, 10, -3 }, { -16697, 10, -4 }, { -6604, 10, -4 }, { -23306, 10, -4 }, { -14949, 10, -4 }, { -3901, 10, -4 }, { -7843, 10, -4 }, { -24151, 10, -4 }, { -27308, 10, -4 }, { -2408, 10, -4 }, { -4296, 10, -4 }, { 11724, 10, -4 }, { 19278, 10, -4 }, { 26579, 10, -4 }, { 17744, 10, -4 }, { 20089, 10, -4 }, { 8468, 10, -4 }, { 23242, 10, -4 }, { -13623, 10, -4 }, { 22707, 10, -4 }, { -25651, 10, -4 }, { 10548, 10, -4 }, { -13628, 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 "028A0B7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1146663, 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 { 35566, 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 { "10871710 139 17403461161398419236", "11456790 92 17317325000257981497", "11578080 2 18116460131565719001", "11640471 11 18129925884388094742", "12156800 1 15812920809317785040", "12173636 292 17831860522955027946", "12293681 4 17112113158681081894", "12403259 327 17822004272863875282", "12422481 6 17837740384997420298", "12633257 1 17967802830484632464", "12788726 201 17402885017537560622", "128993 33 18048597320311519296", "13122387 1 17618221706889902760", "13583140 156 18114169792757889171", "13965767 371 17626069024762283450", "14251757 17 14189299312819985269", "14840074 17 17690575495031771307", "151778 21 18189338025275929908", "15475509 84 16386482703578018641", "17974551 9 15000450680602142664", "19930381 70 18408882971076485585", "20567600 299 18057312903713139928", "20600515 1 17753349568640578582", "21033648 29 17096642111313793175", "21475661 188 18333165072321438096", "21756936 100 17974574907801052716", "21860390 5 18268427936691663022", "21864079 5 18048875488147587808", "22907989 373 17617090751684558102", "23227448 37 18411415146307650835", "23559900 14 18411981321602098555", "238 59 18272092733564265480", "26353 1 17266976159155541030", "3298306 158 18340206396726750081", "3493558 16 17699289855000488177", "35225 105 17689457282889099916", "392239 28 18334866047523394731", "469060 322 15728662003655618776", "474 4 18410567388118620787", "50150288 127 13923930184349619460", "5048184 11 17976256056400190220", "5081480 168 17413624686150565174", "6287921 2 18272652303389078543", "9981440 41 18267579289766312411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60067, 10, -2 }, { 82, 10, -1 }, { 504, 10, -2 }, { 187, 10, -2 }, { 531, 10, -2 }, { 127, 10, -2 }, { 37, 10, -2 }, { 705, 10, -2 }, { -58, 10, -2 }, { -483, 10, -2 }, { 22, 10, -2 }, { -14, 10, -2 }, { -78, 10, -2 }, { -32, 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 { 1301684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3266, 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 { 1, 21, 37, 20, 60, 45, 2, 48, 7, 43, 53, 51, 56, 74, 36, 61, 50, 4, 24, 73, 6, 10, 17, 66, 47, 15, 41, 14, 65, 57, 29, 42, 40, 62, 46, 69, 34, 23, 52, 13, 27, 22, 39, 3, 72, 31, 55, 54, 76, 11, 59, 12, 19, 58, 26, 5, 68, 49, 38, 67, 63, 35, 71, 32, 44, 9, 75, 28, 30, 8, 70, 16, 18, 25, 64, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "12 0.06", "14 0.06", "17 0.45", "2 -0.57", "23 0.57", "24 0.44", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "30 -0.15", "60 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "9 0.06" } }, { 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 { 6, 10, 0 } }, { 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 3 donor", "6 25 26 27 28 29 30 rings", "6 4 5 6 7 10 13 rings", "6 6 7 14 16 19 20 rings", "8 4 5 8 9 11 12 15 17 rings" } } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }