PC-Compounds ::= { { id { id cid 70682807 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 20, 11, 19, 12, 21, 9, 14, 28, 8, 18, 9, 18, 8, 9, 10, 13, 11, 26, 12, 13, 27, 15, 17, 16, 29, 20, 23, 22, 30, 31, 24, 32, 33, 22, 25, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, double, 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 } }, 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 }, conformers { { x { { 71329, 10, -4 }, { -32372, 10, -4 }, { -48598, 10, -4 }, { 1483, 10, -3 }, { -10438, 10, -4 }, { 11646, 10, -4 }, { -7625, 10, -4 }, { -15706, 10, -4 }, { 6043, 10, -4 }, { -13243, 10, -4 }, { -26999, 10, -4 }, { -35103, 10, -4 }, { -29439, 10, -4 }, { 28219, 10, -4 }, { 33391, 10, -4 }, { 46695, 10, -4 }, { 36349, 10, -4 }, { 2949, 10, -4 }, { -27994, 10, -4 }, { 54825, 10, -4 }, { -54465, 10, -4 }, { 49652, 10, -4 }, { 51856, 10, -4 }, { -39153, 10, -4 }, { -6665, 10, -3 }, { -7064, 10, -4 }, { -35882, 10, -4 }, { 11465, 10, -4 }, { 27067, 10, -4 }, { 32448, 10, -4 }, { 7132, 10, -4 }, { -25304, 10, -4 }, { -19197, 10, -4 }, { -57401, 10, -4 }, { -47365, 10, -4 }, { 55857, 10, -4 }, { 60168, 10, -4 }, { 55193, 10, -4 }, { 4416, 10, -3 }, { -36087, 10, -4 }, { -48068, 10, -4 }, { -42052, 10, -4 }, { -63867, 10, -4 }, { -739, 10, -2 }, { -71484, 10, -4 } }, y { { -11453, 10, -4 }, { -19718, 10, -4 }, { 2215, 10, -4 }, { -1124, 10, -4 }, { 30693, 10, -4 }, { 21824, 10, -4 }, { 724, 10, -3 }, { 18409, 10, -4 }, { 9664, 10, -4 }, { -5557, 10, -4 }, { -7298, 10, -4 }, { 3684, 10, -4 }, { 16379, 10, -4 }, { -3526, 10, -4 }, { 1695, 10, -4 }, { -687, 10, -4 }, { -11131, 10, -4 }, { 31733, 10, -4 }, { -29806, 10, -4 }, { -8292, 10, -4 }, { 5982, 10, -4 }, { -13515, 10, -4 }, { 5072, 10, -4 }, { -39843, 10, -4 }, { -264, 10, -3 }, { -14247, 10, -4 }, { 24929, 10, -4 }, { -7189, 10, -4 }, { 7506, 10, -4 }, { -15254, 10, -4 }, { 41654, 10, -4 }, { -2545, 10, -3 }, { -34803, 10, -4 }, { 16522, 10, -4 }, { 4677, 10, -4 }, { -1946, 10, -3 }, { 1193, 10, -3 }, { -2893, 10, -4 }, { 10775, 10, -4 }, { -47806, 10, -4 }, { -34942, 10, -4 }, { -44321, 10, -4 }, { -13224, 10, -4 }, { -1544, 10, -4 }, { 73, 10, -4 } }, z { { -5792, 10, -4 }, { 661, 10, -3 }, { 1302, 10, -4 }, { 852, 10, -3 }, { 641, 10, -4 }, { 4424, 10, -4 }, { 4787, 10, -4 }, { 2103, 10, -4 }, { 583, 10, -3 }, { 6296, 10, -4 }, { 5132, 10, -4 }, { 2475, 10, -4 }, { 988, 10, -4 }, { 5049, 10, -4 }, { -6807, 10, -4 }, { -10258, 10, -4 }, { 13452, 10, -4 }, { 1882, 10, -4 }, { -2481, 10, -4 }, { -1853, 10, -4 }, { -1114, 10, -3 }, { 10003, 10, -4 }, { -2305, 10, -3 }, { -4456, 10, -4 }, { -13657, 10, -4 }, { 839, 10, -3 }, { -1002, 10, -4 }, { 15948, 10, -4 }, { -13476, 10, -4 }, { 22724, 10, -4 }, { 693, 10, -4 }, { -12185, 10, -4 }, { 1715, 10, -4 }, { -10636, 10, -4 }, { -19403, 10, -4 }, { 1666, 10, -3 }, { -21103, 10, -4 }, { -29782, 10, -4 }, { -28369, 10, -4 }, { -11296, 10, -4 }, { -8506, 10, -4 }, { 5107, 10, -4 }, { -14031, 10, -4 }, { -5524, 10, -4 }, { -23084, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043688B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963534, 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 { 40772, 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 { "10622 236 17896302650589143754", "10906281 52 18268725934834958921", "12236239 1 17895480220306924176", "12553582 1 18409730689877216579", "12555020 224 18411409627744004983", "12788726 201 18262235504357634832", "13540713 4 18119523487067536921", "13690498 29 18189620608670636255", "13782708 43 17203052859967555270", "13862211 1 18412537687576155857", "14251757 5 18335138674577227141", "14790565 3 18122069697915105441", "15183329 4 17458060426437929557", "15250474 111 18261949631909900074", "15510800 12 17775297066197767822", "15537594 2 18261686938133727538", "17492 89 18052253200785062227", "18222031 100 18130785659341464384", "18681886 176 18335423444637742754", "19319366 153 17822004272880063491", "2026 5 17700703853172388662", "20511986 3 17894621527284594048", "21267235 1 18410576193656178609", "21307412 95 18343866610927296535", "22224240 67 8862936200338548461", "23557571 272 18058453115046806272", "23559900 14 18269828869314501233", "23569914 2 14709985207954367959", "23576562 1 17968934318872018837", "3004659 81 18040714745405592546", "335352 9 18410006625269066781", "4280585 95 18410006654690350400", "44062 13 18338514244194884415", "59755656 215 18340487755892506494", "67856867 119 18186525415230510452", "6823239 73 18272082829802334600", "86090 222 16558208058967712166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48968, 10, -2 }, { 153, 10, -1 }, { 324, 10, -2 }, { 128, 10, -2 }, { 787, 10, -2 }, { 1, 10, 0 }, { 52, 10, -2 }, { 746, 10, -2 }, { 661, 10, -2 }, { -392, 10, -2 }, { -6, 10, -2 }, { 112, 10, -2 }, { 6, 10, -2 }, { -74, 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 { 1043974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2741, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 31, 2, 12, 46, 33, 23, 22, 35, 41, 7, 48, 42, 20, 47, 49, 44, 34, 38, 32, 8, 39, 4, 19, 15, 14, 30, 10, 25, 36, 37, 28, 29, 40, 3, 9, 27, 45, 24, 5, 43, 18, 16, 21, 13, 6, 11, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 0.08", "12 0.08", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.47", "19 0.28", "2 -0.36", "20 0.18", "21 0.28", "22 -0.15", "23 0.14", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "36 0.15", "4 -0.6", "5 -0.62", "6 -0.62", "8 0.31", "9 0.41" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 4 6 9 cation", "3 5 6 18 cation", "6 14 15 16 17 20 22 rings", "6 5 6 7 8 9 18 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 3 } } }