PC-Compounds ::= { { id { id cid 23727689 }, 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 }, element { f, f, f, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 37, 37, 37, 21, 35, 22, 36, 20, 9, 10, 14, 20, 31, 52, 11, 12, 38, 13, 39, 40, 15, 17, 16, 41, 42, 15, 43, 44, 18, 20, 45, 19, 23, 46, 47, 21, 48, 24, 25, 22, 49, 22, 26, 27, 28, 50, 29, 51, 32, 53, 33, 54, 30, 55, 30, 56, 57, 60, 61, 62, 34, 58, 34, 59, 37, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 12, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 20, bottom 18, below 45, 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, 68 }, conformers { { x { { 73811, 10, -4 }, { 76527, 10, -4 }, { 7957, 10, -3 }, { -27234, 10, -4 }, { -41352, 10, -4 }, { -1235, 10, -3 }, { -10344, 10, -4 }, { -3534, 10, -3 }, { -7959, 10, -4 }, { -12053, 10, -4 }, { -17028, 10, -4 }, { 6801, 10, -4 }, { -23603, 10, -4 }, { -21423, 10, -4 }, { -24115, 10, -4 }, { 15937, 10, -4 }, { -18201, 10, -4 }, { -19766, 10, -4 }, { -32289, 10, -4 }, { -2226, 10, -3 }, { -26293, 10, -4 }, { -33329, 10, -4 }, { 30431, 10, -4 }, { -13201, 10, -4 }, { -2485, 10, -3 }, { 37151, 10, -4 }, { 36811, 10, -4 }, { -11672, 10, -4 }, { -23319, 10, -4 }, { -16731, 10, -4 }, { -38753, 10, -4 }, { 50561, 10, -4 }, { 50223, 10, -4 }, { 57098, 10, -4 }, { -3753, 10, -3 }, { -35362, 10, -4 }, { 71435, 10, -4 }, { -8824, 10, -4 }, { -276, 10, -3 }, { -13119, 10, -4 }, { 8914, 10, -4 }, { 902, 10, -3 }, { -33163, 10, -4 }, { -22508, 10, -4 }, { -30939, 10, -4 }, { 14142, 10, -4 }, { 14052, 10, -4 }, { -12746, 10, -4 }, { -37919, 10, -4 }, { -891, 10, -3 }, { -30268, 10, -4 }, { -4292, 10, -3 }, { 32141, 10, -4 }, { 31535, 10, -4 }, { -6498, 10, -4 }, { -27314, 10, -4 }, { -15541, 10, -4 }, { 55832, 10, -4 }, { 55139, 10, -4 }, { -48463, 10, -4 }, { -3117, 10, -3 }, { -39396, 10, -4 }, { -36082, 10, -4 }, { -37006, 10, -4 }, { -47381, 10, -4 }, { -27231, 10, -4 }, { -31605, 10, -4 }, { -43005, 10, -4 } }, y { { -20382, 10, -4 }, { -7854, 10, -4 }, { 453, 10, -4 }, { -41745, 10, -4 }, { -4567, 10, -3 }, { 35926, 10, -4 }, { 1092, 10, -3 }, { 35013, 10, -4 }, { -37, 10, -4 }, { 5879, 10, -4 }, { -12111, 10, -4 }, { -4278, 10, -4 }, { -4049, 10, -4 }, { 1955, 10, -3 }, { -14189, 10, -4 }, { 7824, 10, -4 }, { -21512, 10, -4 }, { 24812, 10, -4 }, { -25501, 10, -4 }, { 31019, 10, -4 }, { -32773, 10, -4 }, { -34769, 10, -4 }, { 3742, 10, -4 }, { 36827, 10, -4 }, { 1748, 10, -3 }, { 494, 10, -4 }, { 3295, 10, -4 }, { 41671, 10, -4 }, { 22324, 10, -4 }, { 34419, 10, -4 }, { 45581, 10, -4 }, { -3291, 10, -4 }, { -488, 10, -4 }, { -3781, 10, -4 }, { -39566, 10, -4 }, { -57411, 10, -4 }, { -7822, 10, -4 }, { 3216, 10, -4 }, { 835, 10, -4 }, { 13788, 10, -4 }, { -9655, 10, -4 }, { -11427, 10, -4 }, { 1321, 10, -4 }, { -9234, 10, -4 }, { 14072, 10, -4 }, { 15217, 10, -4 }, { 13049, 10, -4 }, { -20042, 10, -4 }, { -27039, 10, -4 }, { 42689, 10, -4 }, { 8196, 10, -4 }, { 30693, 10, -4 }, { 827, 10, -4 }, { 5816, 10, -4 }, { 51063, 10, -4 }, { 16708, 10, -4 }, { 38191, 10, -4 }, { -5844, 10, -4 }, { -817, 10, -4 }, { 43283, 10, -4 }, { 46481, 10, -4 }, { 54947, 10, -4 }, { -29965, 10, -4 }, { -47556, 10, -4 }, { -3986, 10, -3 }, { -60932, 10, -4 }, { -55455, 10, -4 }, { -65211, 10, -4 } }, z { { -3429, 10, -4 }, { 14065, 10, -4 }, { -5799, 10, -4 }, { -17955, 10, -4 }, { 5636, 10, -4 }, { 20329, 10, -4 }, { 9035, 10, -4 }, { 17312, 10, -4 }, { -619, 10, -4 }, { 22718, 10, -4 }, { 1127, 10, -4 }, { 66, 10, -4 }, { 24218, 10, -4 }, { 4923, 10, -4 }, { 13097, 10, -4 }, { -1222, 10, -4 }, { -9237, 10, -4 }, { -9184, 10, -4 }, { 14456, 10, -4 }, { 14944, 10, -4 }, { -7749, 10, -4 }, { 4094, 10, -4 }, { -54, 10, -3 }, { -11172, 10, -4 }, { -19757, 10, -4 }, { -12229, 10, -4 }, { 11766, 10, -4 }, { -24162, 10, -4 }, { -32749, 10, -4 }, { -34951, 10, -4 }, { 26552, 10, -4 }, { -11598, 10, -4 }, { 12395, 10, -4 }, { 714, 10, -4 }, { -27579, 10, -4 }, { 11095, 10, -4 }, { 1389, 10, -4 }, { -10958, 10, -4 }, { 25685, 10, -4 }, { 30211, 10, -4 }, { 9407, 10, -4 }, { -7978, 10, -4 }, { 24473, 10, -4 }, { 33823, 10, -4 }, { 5286, 10, -4 }, { 6676, 10, -4 }, { -10692, 10, -4 }, { -18535, 10, -4 }, { 23636, 10, -4 }, { -3131, 10, -4 }, { -18208, 10, -4 }, { 12113, 10, -4 }, { -21862, 10, -4 }, { 20921, 10, -4 }, { -25889, 10, -4 }, { -41143, 10, -4 }, { -45066, 10, -4 }, { -20753, 10, -4 }, { 22079, 10, -4 }, { 31, 10, -1 }, { 34368, 10, -4 }, { 20959, 10, -4 }, { -32635, 10, -4 }, { -35025, 10, -4 }, { -22818, 10, -4 }, { 4671, 10, -4 }, { 21188, 10, -4 }, { 11655, 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 "016A0E4900000001" }, { 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 { 1225518, 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 { 45697, 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 { "10721379 63 17322693211034550943", "11331351 85 18198067069911573443", "11607047 141 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71205, 10, -2 }, { 1323, 10, -2 }, { 723, 10, -2 }, { 306, 10, -2 }, { 4406, 10, -2 }, { 251, 10, -2 }, { 126, 10, -2 }, { 985, 10, -2 }, { -157, 10, -2 }, { -159, 10, -1 }, { 105, 10, -2 }, { -4, 10, 0 }, { -291, 10, -2 }, { -132, 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 { 1534818, 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 { 3942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 2, 4, 5, 8, 3, 6, 7 } } } } }, 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 { "48", "1 -0.34", "10 0.27", "11 -0.14", "13 0.14", "14 0.47", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.34", "20 0.57", "21 0.08", "22 0.08", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.3", "32 -0.15", "33 -0.15", "34 -0.14", "35 0.28", "36 0.28", "37 1.16", "4 -0.36", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.81", "8 -0.73", "9 0.41" } }, { 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 { 108, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "6 11 15 17 19 21 22 rings", "6 18 24 25 28 29 30 rings", "6 23 26 27 32 33 34 rings", "6 7 9 10 11 13 15 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }