PC-Compounds ::= { { id { id cid 68782754 }, 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 }, element { cl, o, o, o, n, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 34, 31, 35, 30, 36, 32, 37, 13, 14, 15, 10, 21, 48, 16, 17, 22, 21, 22, 21, 25, 11, 12, 39, 13, 40, 41, 14, 42, 43, 44, 45, 46, 47, 23, 49, 50, 18, 51, 52, 19, 53, 54, 20, 55, 56, 20, 57, 58, 59, 60, 24, 26, 27, 25, 28, 29, 31, 61, 33, 62, 30, 63, 32, 64, 32, 34, 34, 65, 38, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, double, 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, 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 }, conformers { { x { { -97983, 10, -4 }, { -8147, 10, -3 }, { 75587, 10, -4 }, { 61752, 10, -4 }, { -31978, 10, -4 }, { 1018, 10, -4 }, { 40162, 10, -4 }, { 20418, 10, -4 }, { 20838, 10, -4 }, { -6696, 10, -4 }, { -19968, 10, -4 }, { -9223, 10, -4 }, { -29767, 10, -4 }, { -19392, 10, -4 }, { -41768, 10, -4 }, { 45266, 10, -4 }, { 35974, 10, -4 }, { 56426, 10, -4 }, { 47154, 10, -4 }, { 52072, 10, -4 }, { 14696, 10, -4 }, { 33746, 10, -4 }, { -55835, 10, -4 }, { 41265, 10, -4 }, { 34149, 10, -4 }, { -62336, 10, -4 }, { -62357, 10, -4 }, { 55182, 10, -4 }, { 41333, 10, -4 }, { 62109, 10, -4 }, { -75358, 10, -4 }, { 55174, 10, -4 }, { -75378, 10, -4 }, { -81879, 10, -4 }, { -83111, 10, -4 }, { 81913, 10, -4 }, { 53895, 10, -4 }, { -95627, 10, -4 }, { -119, 10, -3 }, { -18247, 10, -4 }, { -24583, 10, -4 }, { -13078, 10, -4 }, { 57, 10, -4 }, { -39126, 10, -4 }, { -26107, 10, -4 }, { -15138, 10, -4 }, { -21258, 10, -4 }, { -3705, 10, -4 }, { -41491, 10, -4 }, { -39443, 10, -4 }, { 37052, 10, -4 }, { 49205, 10, -4 }, { 33492, 10, -4 }, { 26949, 10, -4 }, { 59489, 10, -4 }, { 65204, 10, -4 }, { 55536, 10, -4 }, { 43603, 10, -4 }, { 44082, 10, -4 }, { 60461, 10, -4 }, { -57196, 10, -4 }, { -57395, 10, -4 }, { 60188, 10, -4 }, { 35475, 10, -4 }, { -80325, 10, -4 }, { -74377, 10, -4 }, { -8401, 10, -3 }, { 78408, 10, -4 }, { 80932, 10, -4 }, { 92609, 10, -4 }, { 60738, 10, -4 }, { 46647, 10, -4 }, { 49205, 10, -4 }, { -104422, 10, -4 }, { -94996, 10, -4 }, { -97127, 10, -4 } }, y { { 11368, 10, -4 }, { -13565, 10, -4 }, { 12783, 10, -4 }, { 36628, 10, -4 }, { 10007, 10, -4 }, { 759, 10, -4 }, { -23413, 10, -4 }, { -11401, 10, -4 }, { 1265, 10, -3 }, { 12898, 10, -4 }, { 9703, 10, -4 }, { 19674, 10, -4 }, { 2429, 10, -4 }, { 12044, 10, -4 }, { 321, 10, -3 }, { -30552, 10, -4 }, { -31727, 10, -4 }, { -40193, 10, -4 }, { -41314, 10, -4 }, { -49465, 10, -4 }, { 645, 10, -4 }, { -11082, 10, -4 }, { 5172, 10, -4 }, { 628, 10, -4 }, { 12608, 10, -4 }, { -5145, 10, -4 }, { 17319, 10, -4 }, { 705, 10, -4 }, { 24537, 10, -4 }, { 1277, 10, -3 }, { -3316, 10, -4 }, { 24697, 10, -4 }, { 19149, 10, -4 }, { 8831, 10, -4 }, { -25791, 10, -4 }, { 106, 10, -4 }, { 48386, 10, -4 }, { -32741, 10, -4 }, { 19755, 10, -4 }, { 3625, 10, -4 }, { 19082, 10, -4 }, { 29795, 10, -4 }, { 20894, 10, -4 }, { 1312, 10, -4 }, { -7689, 10, -4 }, { 2454, 10, -4 }, { 17967, 10, -4 }, { -8201, 10, -4 }, { 7315, 10, -4 }, { -7465, 10, -4 }, { -36038, 10, -4 }, { -23489, 10, -4 }, { -25435, 10, -4 }, { -37355, 10, -4 }, { -46102, 10, -4 }, { -34456, 10, -4 }, { -35582, 10, -4 }, { -48021, 10, -4 }, { -561, 10, -2 }, { -55818, 10, -4 }, { -1457, 10, -3 }, { 25434, 10, -4 }, { -8807, 10, -4 }, { 33579, 10, -4 }, { 28673, 10, -4 }, { -32156, 10, -4 }, { -23968, 10, -4 }, { -4986, 10, -4 }, { -6126, 10, -4 }, { 2008, 10, -4 }, { 56924, 10, -4 }, { 49722, 10, -4 }, { 48602, 10, -4 }, { -26414, 10, -4 }, { -34663, 10, -4 }, { -42243, 10, -4 } }, z { { -5604, 10, -4 }, { -8678, 10, -4 }, { 2859, 10, -4 }, { -587, 10, -4 }, { 5852, 10, -4 }, { -7016, 10, -4 }, { 77, 10, -4 }, { -3481, 10, -4 }, { -4916, 10, -4 }, { -8888, 10, -4 }, { -15798, 10, -4 }, { 4597, 10, -4 }, { -6534, 10, -4 }, { 13145, 10, -4 }, { 14333, 10, -4 }, { -11683, 10, -4 }, { 11453, 10, -4 }, { -7689, 10, -4 }, { 15491, 10, -4 }, { 359, 10, -3 }, { -5044, 10, -4 }, { -1605, 10, -4 }, { 9339, 10, -4 }, { -1262, 10, -4 }, { -3019, 10, -4 }, { 2564, 10, -4 }, { 11458, 10, -4 }, { 714, 10, -4 }, { -2738, 10, -4 }, { 95, 10, -3 }, { -2087, 10, -4 }, { -778, 10, -4 }, { 6807, 10, -4 }, { 34, 10, -4 }, { -1524, 10, -4 }, { 4547, 10, -4 }, { -2435, 10, -4 }, { -6444, 10, -4 }, { -15455, 10, -4 }, { -24766, 10, -4 }, { -19165, 10, -4 }, { 2769, 10, -4 }, { 10298, 10, -4 }, { -12117, 10, -4 }, { -4371, 10, -4 }, { 16379, 10, -4 }, { 22188, 10, -4 }, { -6776, 10, -4 }, { 24527, 10, -4 }, { 15488, 10, -4 }, { -16455, 10, -4 }, { -19092, 10, -4 }, { 20093, 10, -4 }, { 8765, 10, -4 }, { -16394, 10, -4 }, { -4455, 10, -4 }, { 19653, 10, -4 }, { 23394, 10, -4 }, { 72, 10, -4 }, { 6638, 10, -4 }, { 838, 10, -4 }, { 16716, 10, -4 }, { 2084, 10, -4 }, { -4132, 10, -4 }, { 8536, 10, -4 }, { -3314, 10, -4 }, { 9258, 10, -4 }, { 13591, 10, -4 }, { -4409, 10, -4 }, { 5926, 10, -4 }, { -1993, 10, -4 }, { 5669, 10, -4 }, { -12332, 10, -4 }, { -4853, 10, -4 }, { -17206, 10, -4 }, { -1244, 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 "04198AA200000008" }, { 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 { 1337834, 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 { 55859, 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 { "10050765 1 18266179431029015192", "10162869 55 18410289255022501612", "10411042 1 17978232661275774094", "10951579 204 16444185301537164877", "12522641 24 18272366465443013408", "12522641 33 18261116283916162658", "13008946 335 18338230592302446320", "13383665 225 17532395092252133868", "13383668 1 17604415367276696826", "13533116 47 18335146345357065360", "1361 4 18411136957429489679", "13692114 37 18339077194522871946", "13782708 43 18115587041834241623", "13811026 1 18259989292729145427", "13947934 56 18410855448535879637", "14347424 109 18339923723274243877", "14565420 104 18339641248156235696", "15131766 46 18271237351978441501", 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"Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74138, 10, -2 }, { 3117, 10, -2 }, { 535, 10, -2 }, { 113, 10, -2 }, { 5869, 10, -2 }, { 408, 10, -2 }, { 13, 10, -2 }, { 613, 10, -2 }, { -47, 10, -2 }, { -1203, 10, -2 }, { 23, 10, -2 }, { 5, 10, -1 }, { 33, 10, -2 }, { -218, 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 { 1574277, 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 { 4151, 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 { 8, 67, 54, 57, 25, 70, 31, 38, 48, 71, 28, 62, 35, 21, 29, 41, 53, 58, 59, 44, 46, 18, 36, 26, 61, 27, 40, 50, 12, 22, 66, 69, 72, 60, 68, 55, 56, 37, 23, 33, 16, 32, 14, 73, 47, 39, 30, 45, 24, 63, 49, 65, 43, 19, 2, 52, 13, 64, 11, 17, 20, 51, 7, 15, 9, 42, 4, 10, 34, 6, 5, 1, 3 } } } } }, 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 { "37", "1 -0.18", "10 0.37", "13 0.27", "14 0.27", "15 0.41", "16 0.37", "17 0.37", "2 -0.36", "21 0.72", "22 0.41", "23 -0.14", "25 0.31", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.08", "32 0.08", "33 -0.15", "34 0.18", "35 0.28", "36 0.28", "37 0.28", "4 -0.36", "48 0.4", "5 -0.81", "6 -0.87", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.84", "8 -0.62", "9 -0.62" } }, { 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 { 114, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "4 6 8 9 21 cation", "6 23 26 27 31 33 34 rings", "6 24 25 28 29 30 32 rings", "6 5 10 11 12 13 14 rings", "6 7 16 17 18 19 20 rings", "6 8 9 21 22 24 25 rings" } } }, count { heavy-atom 38, 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 4 } } }