PC-Compounds ::= { { id { id cid 49874180 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { o, o, o, o, o, o, o, o, o, o, n, 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, 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, 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, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 47, 47, 47, 48, 48, 49, 49, 49 }, aid2 { 17, 71, 19, 72, 20, 33, 22, 35, 25, 36, 29, 37, 31, 38, 38, 45, 46, 15, 27, 32, 40, 45, 46, 14, 15, 16, 22, 20, 21, 50, 17, 51, 18, 23, 52, 19, 20, 19, 25, 53, 26, 54, 27, 28, 31, 30, 55, 24, 56, 57, 25, 29, 58, 59, 29, 60, 61, 62, 63, 30, 64, 65, 66, 67, 68, 69, 70, 34, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 39, 40, 41, 42, 43, 90, 44, 91, 44, 92, 93, 47, 48, 48, 49, 94, 95, 96, 97, 98, 99 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 20, bottom 21, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 13, bottom 17, below 51, parity any, type tetrahedral }, tetrahedral { center 16, above 13, top 23, bottom 18, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 15, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 25, bottom 19, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 17, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 14, bottom 17, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 14, top 27, bottom 28, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 4, top 13, bottom 30, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 23, top 29, bottom 25, below 58, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 5, top 18, bottom 24, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 6, top 24, bottom 26, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 45, top 48, bottom 49, below 94, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { -18554, 10, -4 }, { -38485, 10, -4 }, { -241, 10, -3 }, { -23653, 10, -4 }, { -62663, 10, -4 }, { -70662, 10, -4 }, { 28972, 10, -4 }, { 39386, 10, -4 }, { 44158, 10, -4 }, { 52637, 10, -4 }, { -6023, 10, -4 }, { 50641, 10, -4 }, { -19599, 10, -4 }, { -8885, 10, -4 }, { -18989, 10, -4 }, { -34155, 10, -4 }, { -21865, 10, -4 }, { -39947, 10, -4 }, { -36967, 10, -4 }, { -13017, 10, -4 }, { 5403, 10, -4 }, { -15934, 10, -4 }, { -45556, 10, -4 }, { -57598, 10, -4 }, { -54799, 10, -4 }, { -467, 10, -2 }, { 6086, 10, -4 }, { 8052, 10, -4 }, { -58076, 10, -4 }, { -1403, 10, -4 }, { 16653, 10, -4 }, { -5464, 10, -4 }, { -6714, 10, -4 }, { 6355, 10, -4 }, { -2563, 10, -3 }, { -75733, 10, -4 }, { -74389, 10, -4 }, { 39668, 10, -4 }, { 51991, 10, -4 }, { 57108, 10, -4 }, { 58475, 10, -4 }, { 6871, 10, -3 }, { 70078, 10, -4 }, { 75196, 10, -4 }, { 45502, 10, -4 }, { 48594, 10, -4 }, { 41454, 10, -4 }, { 39989, 10, -4 }, { 28764, 10, -4 }, { -9455, 10, -4 }, { -26823, 10, -4 }, { -33706, 10, -4 }, { -36257, 10, -4 }, { -18433, 10, -4 }, { -1837, 10, -3 }, { -42919, 10, -4 }, { -48226, 10, -4 }, { -67021, 10, -4 }, { -56025, 10, -4 }, { -41126, 10, -4 }, { -50869, 10, -4 }, { 14786, 10, -4 }, { 8093, 10, -4 }, { 18229, 10, -4 }, { 729, 10, -3 }, { -57674, 10, -4 }, { 868, 10, -4 }, { 504, 10, -4 }, { 15867, 10, -4 }, { 16315, 10, -4 }, { -23475, 10, -4 }, { -34309, 10, -4 }, { -4828, 10, -4 }, { -14564, 10, -4 }, { -10198, 10, -4 }, { -14458, 10, -4 }, { 1968, 10, -4 }, { 6794, 10, -4 }, { 15898, 10, -4 }, { 5387, 10, -4 }, { -30435, 10, -4 }, { -16269, 10, -4 }, { -32321, 10, -4 }, { -75184, 10, -4 }, { -81032, 10, -4 }, { -81355, 10, -4 }, { -66944, 10, -4 }, { -83809, 10, -4 }, { -76066, 10, -4 }, { 5458, 10, -3 }, { 7284, 10, -3 }, { 75127, 10, -4 }, { 84235, 10, -4 }, { 49772, 10, -4 }, { 43508, 10, -4 }, { 29707, 10, -4 }, { 20464, 10, -4 }, { 25789, 10, -4 }, { 30242, 10, -4 } }, y { { 22584, 10, -4 }, { 23285, 10, -4 }, { 17864, 10, -4 }, { -31865, 10, -4 }, { 7419, 10, -4 }, { 8754, 10, -4 }, { -625, 10, -3 }, { -8858, 10, -4 }, { 9837, 10, -4 }, { 19997, 10, -4 }, { -2944, 10, -4 }, { 11102, 10, -4 }, { -13098, 10, -4 }, { -6586, 10, -4 }, { -2225, 10, -4 }, { -13668, 10, -4 }, { 10545, 10, -4 }, { -568, 10, -4 }, { 11149, 10, -4 }, { 8532, 10, -4 }, { -8677, 10, -4 }, { -27701, 10, -4 }, { -18567, 10, -4 }, { -9246, 10, -4 }, { -3765, 10, -4 }, { 12398, 10, -4 }, { -1249, 10, -4 }, { -2383, 10, -3 }, { 2051, 10, -4 }, { -30529, 10, -4 }, { -3729, 10, -4 }, { 4813, 10, -4 }, { 30487, 10, -4 }, { 642, 10, -4 }, { -45921, 10, -4 }, { 3624, 10, -4 }, { 14801, 10, -4 }, { -8692, 10, -4 }, { -11188, 10, -4 }, { -1574, 10, -4 }, { -23453, 10, -4 }, { -4225, 10, -4 }, { -26105, 10, -4 }, { -16491, 10, -4 }, { 15722, 10, -4 }, { 20181, 10, -4 }, { 30134, 10, -4 }, { 3129, 10, -3 }, { 33791, 10, -4 }, { -11119, 10, -4 }, { -3948, 10, -4 }, { -20711, 10, -4 }, { 1465, 10, -4 }, { 964, 10, -3 }, { -34048, 10, -4 }, { -18583, 10, -4 }, { -28852, 10, -4 }, { -14831, 10, -4 }, { -11628, 10, -4 }, { 11774, 10, -4 }, { 22555, 10, -4 }, { -5177, 10, -4 }, { 9405, 10, -4 }, { -25748, 10, -4 }, { -28816, 10, -4 }, { -2651, 10, -4 }, { -27722, 10, -4 }, { -41328, 10, -4 }, { -8919, 10, -4 }, { 6966, 10, -4 }, { 2289, 10, -3 }, { 22248, 10, -4 }, { 15574, 10, -4 }, { 3086, 10, -4 }, { 29485, 10, -4 }, { 35189, 10, -4 }, { 37144, 10, -4 }, { -1023, 10, -3 }, { 412, 10, -3 }, { 5068, 10, -4 }, { -49243, 10, -4 }, { -51327, 10, -4 }, { -48352, 10, -4 }, { -2396, 10, -4 }, { -1884, 10, -4 }, { 12735, 10, -4 }, { 22022, 10, -4 }, { 20131, 10, -4 }, { 7185, 10, -4 }, { -31034, 10, -4 }, { 3186, 10, -4 }, { -35655, 10, -4 }, { -18552, 10, -4 }, { 36388, 10, -4 }, { 4098, 10, -3 }, { 29623, 10, -4 }, { 27186, 10, -4 }, { 44095, 10, -4 }, { 3291, 10, -3 } }, z { { 7482, 10, -4 }, { -11356, 10, -4 }, { -12509, 10, -4 }, { 13906, 10, -4 }, { -18257, 10, -4 }, { 8288, 10, -4 }, { -8329, 10, -4 }, { -28694, 10, -4 }, { 24463, 10, -4 }, { -20121, 10, -4 }, { 16502, 10, -4 }, { 1744, 10, -4 }, { -1646, 10, -4 }, { -1134, 10, -3 }, { 9425, 10, -4 }, { -7876, 10, -4 }, { 724, 10, -4 }, { -1336, 10, -3 }, { -3699, 10, -4 }, { -11932, 10, -4 }, { -5313, 10, -4 }, { 2655, 10, -4 }, { 1526, 10, -4 }, { -907, 10, -4 }, { -14782, 10, -4 }, { 8431, 10, -4 }, { 8359, 10, -4 }, { -3575, 10, -4 }, { 9462, 10, -4 }, { 6082, 10, -4 }, { -14693, 10, -4 }, { 28811, 10, -4 }, { -17515, 10, -4 }, { 37398, 10, -4 }, { 13905, 10, -4 }, { -22479, 10, -4 }, { 20551, 10, -4 }, { -16487, 10, -4 }, { -859, 10, -3 }, { 124, 10, -4 }, { -1003, 10, -3 }, { 7398, 10, -4 }, { -2756, 10, -4 }, { 5959, 10, -4 }, { 13819, 10, -4 }, { -8573, 10, -4 }, { 1179, 10, -3 }, { -3269, 10, -4 }, { 19281, 10, -4 }, { -21314, 10, -4 }, { 16844, 10, -4 }, { -16323, 10, -4 }, { -23469, 10, -4 }, { -2134, 10, -3 }, { -5997, 10, -4 }, { 12119, 10, -4 }, { -1191, 10, -4 }, { -618, 10, -4 }, { -22373, 10, -4 }, { 17839, 10, -4 }, { 8439, 10, -4 }, { 13754, 10, -4 }, { 6857, 10, -4 }, { 38, 10, -4 }, { -13335, 10, -4 }, { 1939, 10, -3 }, { 16433, 10, -4 }, { 5753, 10, -4 }, { -24333, 10, -4 }, { -16714, 10, -4 }, { 15846, 10, -4 }, { -20051, 10, -4 }, { 26909, 10, -4 }, { 34683, 10, -4 }, { -27846, 10, -4 }, { -11446, 10, -4 }, { -17566, 10, -4 }, { 38668, 10, -4 }, { 33329, 10, -4 }, { 47374, 10, -4 }, { 4647, 10, -4 }, { 15508, 10, -4 }, { 22211, 10, -4 }, { -31602, 10, -4 }, { -14661, 10, -4 }, { -24698, 10, -4 }, { 24015, 10, -4 }, { 18976, 10, -4 }, { 28234, 10, -4 }, { -16776, 10, -4 }, { 14194, 10, -4 }, { -3875, 10, -4 }, { 11616, 10, -4 }, { 15264, 10, -4 }, { -6915, 10, -4 }, { -6659, 10, -4 }, { 16586, 10, -4 }, { 17088, 10, -4 }, { 30097, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F9050400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2538524, 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 { 9286, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11007060 377 18410290325160156007", "11135926 11 18261393287779515159", "11456790 92 18341056220461857064", "11828532 37 18188211000140104466", "12107698 1 17846776278574860170", "12166972 35 18060417989765188304", "12422481 6 18264498441274686681", "13782708 43 18342176687019272486", "13811026 1 18410569617449773335", "14725015 67 18339349778679753196", "14840074 17 12468360154502417890", "15001296 14 17677053576557977932", "15840311 113 18130236986777434217", "21223535 225 18199750250415182085", "21814621 53 18261958547554761234", "23516275 137 13407922407346245688", "23559900 14 18335140934115159910", "249057 3 18410291402864910702", "3383291 50 18040442065989758538", "4015057 19 18130782390897407736", "404807 14 17697052344279135566", "4144715 1 18116438235390401322", "4173938 77 16515693268541937508", "4760202 170 18059563652083257393", "508706 21 18408317770807770132", "6523845 18 18260831484640033363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 93974, 10, -2 }, { 186, 10, -1 }, { 382, 10, -2 }, { 247, 10, -2 }, { 176, 10, -2 }, { 84, 10, -2 }, { -101, 10, -2 }, { -4, 10, -1 }, { 234, 10, -2 }, { 223, 10, -2 }, { -95, 10, -2 }, { -42, 10, -2 }, { -73, 10, -2 }, { 131, 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 { 2067518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4984, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 20, 19, 22, 11, 14, 7, 15, 1, 18, 3, 8, 10, 13, 9, 21, 17, 6, 5, 16, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.68", "10 -0.57", "11 -0.81", "12 -0.24", "15 0.27", "17 0.28", "19 0.28", "2 -0.68", "20 0.28", "22 0.28", "25 0.28", "27 0.27", "29 0.28", "3 -0.56", "31 0.28", "32 0.27", "33 0.28", "35 0.28", "36 0.28", "37 0.28", "38 0.63", "39 0.09", "4 -0.56", "40 0.12", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 0.57", "46 0.57", "47 0.06", "48 0.06", "5 -0.56", "6 -0.56", "7 -0.43", "71 0.4", "72 0.4", "8 -0.57", "9 -0.57", "90 0.15", "91 0.15", "92 0.15", "93 0.15" } }, { 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 { 126, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 acceptor", "1 11 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 12 45 46 47 48 rings", "6 13 14 21 22 28 30 rings", "6 39 40 41 42 43 44 rings", "8 11 13 14 15 17 20 21 27 rings", "8 13 14 15 16 17 18 19 20 rings", "8 16 18 19 23 24 25 26 29 rings" } } }, count { heavy-atom 49, atom-chiral 14, atom-chiral-def 12, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }