PC-Compounds ::= { { id { id cid 54661810 }, 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 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36 }, aid2 { 15, 53, 17, 19, 35, 36, 10, 12, 16, 13, 14, 19, 17, 23, 52, 25, 26, 27, 10, 11, 13, 37, 14, 38, 12, 15, 39, 17, 40, 41, 42, 18, 43, 44, 20, 45, 46, 22, 47, 21, 48, 49, 50, 22, 24, 51, 25, 54, 55, 28, 29, 56, 57, 30, 58, 59, 31, 60, 61, 33, 62, 34, 63, 32, 64, 65, 32, 66, 67, 68, 69, 35, 70, 35, 71, 72, 73, 74 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 17, bottom 11, below 40, 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, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 27045, 10, -4 }, { 22758, 10, -4 }, { -37349, 10, -4 }, { -83191, 10, -4 }, { 8758, 10, -4 }, { -20943, 10, -4 }, { 40874, 10, -4 }, { 67505, 10, -4 }, { -551, 10, -4 }, { -3246, 10, -4 }, { 10936, 10, -4 }, { 19035, 10, -4 }, { -13632, 10, -4 }, { -154, 10, -2 }, { 18906, 10, -4 }, { 13379, 10, -4 }, { 27535, 10, -4 }, { -20683, 10, -4 }, { -32233, 10, -4 }, { 2702, 10, -4 }, { -38177, 10, -4 }, { -32359, 10, -4 }, { 51126, 10, -4 }, { -49973, 10, -4 }, { 57236, 10, -4 }, { 7637, 10, -3 }, { 61309, 10, -4 }, { -49495, 10, -4 }, { -61615, 10, -4 }, { 87472, 10, -4 }, { 71917, 10, -4 }, { 81732, 10, -4 }, { -60658, 10, -4 }, { -72778, 10, -4 }, { -72299, 10, -4 }, { -82014, 10, -4 }, { 2648, 10, -4 }, { -5597, 10, -4 }, { 7069, 10, -4 }, { 24867, 10, -4 }, { -19619, 10, -4 }, { -12393, 10, -4 }, { 25254, 10, -4 }, { 12199, 10, -4 }, { 2228, 10, -3 }, { 16225, 10, -4 }, { -16777, 10, -4 }, { -6476, 10, -4 }, { 431, 10, -4 }, { 6604, 10, -4 }, { -36155, 10, -4 }, { 43804, 10, -4 }, { 32004, 10, -4 }, { 46554, 10, -4 }, { 5874, 10, -3 }, { 61692, 10, -4 }, { 49515, 10, -4 }, { 81105, 10, -4 }, { 70682, 10, -4 }, { 5492, 10, -3 }, { 54986, 10, -4 }, { -40482, 10, -4 }, { -62209, 10, -4 }, { 93665, 10, -4 }, { 94039, 10, -4 }, { 77386, 10, -4 }, { 67076, 10, -4 }, { 76585, 10, -4 }, { 89817, 10, -4 }, { -59598, 10, -4 }, { -81823, 10, -4 }, { -80352, 10, -4 }, { -74377, 10, -4 }, { -91591, 10, -4 } }, y { { -6552, 10, -4 }, { 2038, 10, -4 }, { -5575, 10, -4 }, { 30918, 10, -4 }, { -22687, 10, -4 }, { -16042, 10, -4 }, { -12516, 10, -4 }, { 13465, 10, -4 }, { -26877, 10, -4 }, { -27966, 10, -4 }, { -16822, 10, -4 }, { -20408, 10, -4 }, { -22253, 10, -4 }, { -19249, 10, -4 }, { -1806, 10, -3 }, { -3137, 10, -3 }, { -8992, 10, -4 }, { -14511, 10, -4 }, { -8155, 10, -4 }, { -33022, 10, -4 }, { -2787, 10, -4 }, { -6058, 10, -4 }, { -3346, 10, -4 }, { 6036, 10, -4 }, { 4178, 10, -4 }, { 17369, 10, -4 }, { 25235, 10, -4 }, { 18154, 10, -4 }, { 2278, 10, -4 }, { 26701, 10, -4 }, { 34824, 10, -4 }, { 38982, 10, -4 }, { 26516, 10, -4 }, { 10637, 10, -4 }, { 22757, 10, -4 }, { 43161, 10, -4 }, { -36515, 10, -4 }, { -38434, 10, -4 }, { -6553, 10, -4 }, { -29533, 10, -4 }, { -30736, 10, -4 }, { -152, 10, -2 }, { -26979, 10, -4 }, { -18485, 10, -4 }, { -27066, 10, -4 }, { -41252, 10, -4 }, { -16538, 10, -4 }, { -37748, 10, -4 }, { -23464, 10, -4 }, { -39553, 10, -4 }, { -2362, 10, -4 }, { -21936, 10, -4 }, { -7555, 10, -4 }, { 3338, 10, -4 }, { -9307, 10, -4 }, { -3299, 10, -4 }, { 9318, 10, -4 }, { 8466, 10, -4 }, { 22258, 10, -4 }, { 30557, 10, -4 }, { 22408, 10, -4 }, { 21265, 10, -4 }, { -7153, 10, -4 }, { 29823, 10, -4 }, { 21296, 10, -4 }, { 29998, 10, -4 }, { 4372, 10, -3 }, { 45292, 10, -4 }, { 44989, 10, -4 }, { 35787, 10, -4 }, { 7653, 10, -4 }, { 4138, 10, -3 }, { 49692, 10, -4 }, { 48389, 10, -4 } }, z { { 28173, 10, -4 }, { -5686, 10, -4 }, { 20732, 10, -4 }, { -22, 10, -2 }, { -8863, 10, -4 }, { 8221, 10, -4 }, { -4291, 10, -4 }, { -1711, 10, -4 }, { 12927, 10, -4 }, { -2206, 10, -4 }, { 13829, 10, -4 }, { 1398, 10, -4 }, { 192, 10, -2 }, { -399, 10, -3 }, { 26749, 10, -4 }, { -19635, 10, -4 }, { -3159, 10, -4 }, { -15325, 10, -4 }, { 9853, 10, -4 }, { -30317, 10, -4 }, { -2962, 10, -4 }, { -1466, 10, -3 }, { -8726, 10, -4 }, { -2749, 10, -4 }, { 3003, 10, -4 }, { 934, 10, -3 }, { -7963, 10, -4 }, { 4142, 10, -4 }, { -945, 10, -3 }, { 4478, 10, -4 }, { -1339, 10, -3 }, { -2492, 10, -4 }, { 4329, 10, -4 }, { -9263, 10, -4 }, { -2374, 10, -4 }, { 5035, 10, -4 }, { 17096, 10, -4 }, { -4511, 10, -4 }, { 13056, 10, -4 }, { 3206, 10, -4 }, { 22711, 10, -4 }, { 27475, 10, -4 }, { 26827, 10, -4 }, { 35391, 10, -4 }, { -24374, 10, -4 }, { -15804, 10, -4 }, { -25156, 10, -4 }, { -26741, 10, -4 }, { -35123, 10, -4 }, { -38217, 10, -4 }, { -24145, 10, -4 }, { -1879, 10, -4 }, { 36476, 10, -4 }, { -16072, 10, -4 }, { -13882, 10, -4 }, { 9707, 10, -4 }, { 8883, 10, -4 }, { 13657, 10, -4 }, { 17361, 10, -4 }, { -789, 10, -4 }, { -16433, 10, -4 }, { 9372, 10, -4 }, { -14831, 10, -4 }, { 12963, 10, -4 }, { -2458, 10, -4 }, { -2159, 10, -3 }, { -17577, 10, -4 }, { 4858, 10, -4 }, { -6799, 10, -4 }, { 9858, 10, -4 }, { -14493, 10, -4 }, { 15714, 10, -4 }, { 677, 10, -4 }, { 412, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034212B200000001" }, { 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 { 901659, 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 { 66443, 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 { "10006869 2 18334849477681769914", "10280341 67 18270667753958809240", "10533779 1 18410002234832341213", "10673678 19 18131073697123526414", "10740516 88 10591751126202558925", "11135609 201 18187639189869208699", "11421887 103 18409156719170829644", "11621639 254 17984698081050453903", "117089 54 10231755599834722620", "12895837 130 18341611572222577015", "12975358 362 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"2019.06.18" }, value fval { 1491333, 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 { 3895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 28, 46, 41, 20, 2, 37, 29, 44, 39, 33, 23, 48, 31, 45, 19, 24, 30, 42, 47, 8, 22, 27, 21, 36, 26, 7, 43, 18, 38, 14, 32, 9, 35, 17, 11, 12, 25, 3, 5, 4, 16, 6, 10, 15, 13, 34 } } } } }, 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 { "38", "1 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.28", "16 0.27", "17 0.57", "18 -0.15", "19 0.62", "2 -0.57", "21 -0.01", "22 -0.15", "23 0.3", "24 0.03", "25 0.27", "26 0.27", "27 0.27", "28 -0.15", "29 -0.15", "3 -0.57", "33 -0.15", "34 -0.15", "35 0.08", "36 0.28", "4 -0.36", "47 0.15", "5 -0.81", "51 0.15", "52 0.37", "53 0.4", "6 -0.47", "62 0.15", "63 0.15", "7 -0.73", "70 0.15", "71 0.15", "8 -0.81" } }, { 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 { 11, 10, 0 } }, { 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 cation", "5 5 9 10 11 12 rings", "5 6 9 10 13 14 rings", "6 24 28 29 33 34 35 rings", "6 6 14 18 19 21 22 rings", "6 8 26 27 30 31 32 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }