PC-Compounds ::= { { id { id cid 60573522 }, 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 }, element { s, o, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 21, 18, 26, 29, 28, 30, 11, 12, 13, 16, 18, 51, 20, 21, 10, 11, 14, 31, 10, 12, 15, 32, 33, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46, 17, 47, 48, 49, 50, 19, 20, 22, 23, 52, 53, 54, 24, 25, 26, 55, 27, 56, 28, 28, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 11, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 15, below 32, parity any, type tetrahedral }, tetrahedral { center 16, above 6, top 13, bottom 17, below 47, 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 }, conformers { { x { { -12407, 10, -4 }, { 17878, 10, -4 }, { -7254, 10, -3 }, { -75387, 10, -4 }, { 52325, 10, -4 }, { 16792, 10, -4 }, { -25002, 10, -4 }, { 73076, 10, -4 }, { 73808, 10, -4 }, { 80232, 10, -4 }, { 5792, 10, -3 }, { 58616, 10, -4 }, { 37826, 10, -4 }, { 78791, 10, -4 }, { 77157, 10, -4 }, { 30954, 10, -4 }, { 33084, 10, -4 }, { 11418, 10, -4 }, { -3265, 10, -4 }, { -1163, 10, -3 }, { -26579, 10, -4 }, { -7571, 10, -4 }, { -39188, 10, -4 }, { -49937, 10, -4 }, { -40617, 10, -4 }, { -62115, 10, -4 }, { -52796, 10, -4 }, { -63545, 10, -4 }, { -81292, 10, -4 }, { -76007, 10, -4 }, { 74839, 10, -4 }, { 78017, 10, -4 }, { 7977, 10, -3 }, { 90867, 10, -4 }, { 55781, 10, -4 }, { 53174, 10, -4 }, { 54446, 10, -4 }, { 56713, 10, -4 }, { 33544, 10, -4 }, { 35292, 10, -4 }, { 73944, 10, -4 }, { 89533, 10, -4 }, { 77316, 10, -4 }, { 73055, 10, -4 }, { 88002, 10, -4 }, { 73105, 10, -4 }, { 34774, 10, -4 }, { 29384, 10, -4 }, { 27674, 10, -4 }, { 43673, 10, -4 }, { 10705, 10, -4 }, { -2927, 10, -4 }, { -16216, 10, -4 }, { -464, 10, -4 }, { -48981, 10, -4 }, { -32741, 10, -4 }, { -53204, 10, -4 }, { -8911, 10, -3 }, { -86004, 10, -4 }, { -75834, 10, -4 }, { -86123, 10, -4 }, { -69106, 10, -4 }, { -7456, 10, -3 } }, y { { -122, 10, -3 }, { 23262, 10, -4 }, { 3997, 10, -4 }, { -19887, 10, -4 }, { -6045, 10, -4 }, { 767, 10, -4 }, { 2021, 10, -3 }, { -15784, 10, -4 }, { 6226, 10, -4 }, { -2316, 10, -4 }, { -13736, 10, -4 }, { 7209, 10, -4 }, { -4735, 10, -4 }, { -23399, 10, -4 }, { 905, 10, -4 }, { -1071, 10, -4 }, { -11465, 10, -4 }, { 12962, 10, -4 }, { 13137, 10, -4 }, { 23439, 10, -4 }, { 7474, 10, -4 }, { 37373, 10, -4 }, { 442, 10, -4 }, { 563, 10, -3 }, { -11544, 10, -4 }, { -1167, 10, -4 }, { -18342, 10, -4 }, { -13154, 10, -4 }, { 12896, 10, -4 }, { -32061, 10, -4 }, { -21904, 10, -4 }, { 16341, 10, -4 }, { 3267, 10, -4 }, { -3925, 10, -4 }, { -8738, 10, -4 }, { -23624, 10, -4 }, { 12999, 10, -4 }, { 12995, 10, -4 }, { -14301, 10, -4 }, { 2517, 10, -4 }, { -33162, 10, -4 }, { -25108, 10, -4 }, { -1786, 10, -3 }, { 7529, 10, -4 }, { 451, 10, -4 }, { -9109, 10, -4 }, { 8502, 10, -4 }, { -21305, 10, -4 }, { -8639, 10, -4 }, { -12446, 10, -4 }, { -7343, 10, -4 }, { 41902, 10, -4 }, { 43515, 10, -4 }, { 37764, 10, -4 }, { 14945, 10, -4 }, { -15972, 10, -4 }, { -27559, 10, -4 }, { 16088, 10, -4 }, { 7852, 10, -4 }, { 21741, 10, -4 }, { -36069, 10, -4 }, { -39572, 10, -4 }, { -30342, 10, -4 } }, z { { -4823, 10, -4 }, { -3226, 10, -4 }, { 14202, 10, -4 }, { 27, 10, -3 }, { 728, 10, -4 }, { -8741, 10, -4 }, { 2274, 10, -4 }, { 1033, 10, -3 }, { -2423, 10, -4 }, { 8596, 10, -4 }, { 11945, 10, -4 }, { -209, 10, -4 }, { 2159, 10, -4 }, { 22288, 10, -4 }, { -16395, 10, -4 }, { -11057, 10, -4 }, { -22036, 10, -4 }, { -497, 10, -3 }, { -2723, 10, -4 }, { 1036, 10, -4 }, { -574, 10, -4 }, { 3816, 10, -4 }, { -334, 10, -4 }, { 6885, 10, -4 }, { -7324, 10, -4 }, { 7113, 10, -4 }, { -7093, 10, -4 }, { 125, 10, -4 }, { 7297, 10, -4 }, { -7135, 10, -4 }, { 1388, 10, -4 }, { -1728, 10, -4 }, { 18043, 10, -4 }, { 6452, 10, -4 }, { 21492, 10, -4 }, { 12337, 10, -4 }, { -8514, 10, -4 }, { 8936, 10, -4 }, { 5483, 10, -4 }, { 10015, 10, -4 }, { 23346, 10, -4 }, { 21022, 10, -4 }, { 31621, 10, -4 }, { -24094, 10, -4 }, { -17849, 10, -4 }, { -18137, 10, -4 }, { -1476, 10, -3 }, { -18948, 10, -4 }, { -31137, 10, -4 }, { -24627, 10, -4 }, { -9405, 10, -4 }, { -5001, 10, -4 }, { 6542, 10, -4 }, { 12131, 10, -4 }, { 12423, 10, -4 }, { -13346, 10, -4 }, { -12796, 10, -4 }, { 14244, 10, -4 }, { -1198, 10, -4 }, { 3863, 10, -4 }, { -59, 10, -2 }, { -3143, 10, -4 }, { -17856, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C475200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 778947, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45676, 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 { "10 15 16487254356954436054", "10299344 5 18408042914069694346", "10577160 183 18261383418292406127", "10625338 86 14548743885173087987", "10670039 82 8214149546957770871", "11973863 73 18114184082414348241", "12082328 90 16298106467414458205", "12144603 126 18334305257290065860", "12166972 35 17749108894316187972", "12838862 33 18130217169644901677", "13248334 5 17976257164138476813", "13668630 136 16225768506052963178", "14068700 675 18410294722347363080", "14150022 121 17346606231397425601", "14251757 52 12247672773851476786", "14251764 18 18334859436983325382", "14394314 77 18411421683569628849", "15183329 4 10737284628500757358", "15198563 99 15502642772487132639", "15301273 46 17346606257256405700", "16992752 21 18341624723840413268", "190975 80 18341611538211043198", "20165401 70 18115298970400493402", "2026 5 17531240634849309435", "21585482 111 10015048443034634179", "22149856 69 17775015540123878472", "22224240 67 16487252162368560148", "23522609 53 18119279270136566916", "23576562 1 9510589226380438882", "2747138 104 17846502526213462328", "3004659 81 18337687385353699309", "3383291 50 18341617079205210655", "406291 66 18041552556171043810", "439807 62 18259704476114839120", "44389302 135 18339916001884253114", "4516262 110 12823291274235471216", "5104073 3 17987530372017670673", "5219985 9 18334859428520303285", "559249 180 18413672431596198831", "5718773 13 18334571351999166203", "59682541 35 17846493764469382178", "5969126 39 17458621194411074869", "6691757 9 16056879165810758543", "96874 4 18261105279582326306", "9689198 14 13326853357523967318", "9953998 17 17489581264305757466", "9962374 69 17987512796916946071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58868, 10, -2 }, { 2872, 10, -2 }, { 286, 10, -2 }, { 141, 10, -2 }, { 743, 10, -2 }, { 73, 10, -2 }, { -5, 10, -2 }, { -1725, 10, -2 }, { 789, 10, -2 }, { -317, 10, -2 }, { 33, 10, -2 }, { 248, 10, -2 }, { -69, 10, -2 }, { -344, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1214837, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3429, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 104, 124, 52, 121, 79, 143, 92, 21, 87, 55, 93, 108, 132, 15, 97, 38, 27, 67, 49, 137, 110, 9, 149, 127, 84, 42, 136, 96, 8, 134, 60, 154, 123, 66, 6, 48, 75, 99, 142, 20, 35, 145, 155, 83, 150, 144, 116, 148, 130, 7, 90, 28, 57, 51, 129, 25, 26, 65, 140, 157, 64, 98, 46, 111, 109, 135, 5, 95, 147, 114, 107, 50, 126, 62, 68, 54, 139, 115, 91, 4, 78, 69, 53, 152, 76, 74, 146, 59, 117, 94, 112, 32, 156, 141, 3, 71, 105, 23, 72, 44, 56, 19, 101, 14, 22, 80, 159, 89, 133, 11, 18, 158, 120, 82, 36, 128, 37, 34, 153, 77, 86, 2, 102, 106, 10, 30, 29, 47, 131, 122, 151, 88, 16, 31, 17, 113, 118, 119, 43, 58, 61, 45, 12, 85, 81, 125, 24, 39, 33, 138, 103, 13, 73, 63, 40, 41, 70, 100 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.08", "11 0.27", "12 0.27", "13 0.27", "16 0.3", "18 0.71", "19 -0.05", "2 -0.57", "20 0.05", "21 0.33", "22 0.18", "23 0.05", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "5 -0.81", "51 0.37", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }