PC-Compounds ::= { { id { id cid 60184098 }, 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 }, element { s, 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, 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, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 30, 30, 31, 32, 32, 32 }, aid2 { 27, 30, 17, 24, 55, 29, 32, 10, 11, 17, 12, 14, 23, 15, 21, 45, 27, 31, 10, 11, 12, 13, 33, 34, 35, 36, 37, 38, 15, 18, 15, 24, 39, 17, 19, 20, 40, 21, 25, 22, 41, 42, 22, 43, 44, 26, 46, 47, 27, 48, 49, 50, 51, 28, 52, 29, 53, 29, 54, 31, 56, 57, 58, 59, 60 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 24, bottom 15, below 39, 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 }, conformers { { x { { -46547, 10, -4 }, { 34271, 10, -4 }, { -34683, 10, -4 }, { 20798, 10, -4 }, { 21074, 10, -4 }, { -21858, 10, -4 }, { -13331, 10, -4 }, { -49106, 10, -4 }, { 3186, 10, -4 }, { 7983, 10, -4 }, { 17103, 10, -4 }, { -815, 10, -3 }, { -156, 10, -4 }, { -24428, 10, -4 }, { -12914, 10, -4 }, { 44803, 10, -4 }, { 33069, 10, -4 }, { 7589, 10, -4 }, { 58073, 10, -4 }, { 44569, 10, -4 }, { -973, 10, -4 }, { 59923, 10, -4 }, { -25388, 10, -4 }, { -27352, 10, -4 }, { 20865, 10, -4 }, { 3167, 10, -4 }, { -40293, 10, -4 }, { 25116, 10, -4 }, { 1639, 10, -3 }, { -62409, 10, -4 }, { -61779, 10, -4 }, { 11389, 10, -4 }, { 7935, 10, -4 }, { 3653, 10, -4 }, { 17323, 10, -4 }, { 2291, 10, -3 }, { -7087, 10, -4 }, { -7035, 10, -4 }, { -33308, 10, -4 }, { 46517, 10, -4 }, { 65683, 10, -4 }, { 56996, 10, -4 }, { 39461, 10, -4 }, { 40957, 10, -4 }, { -21462, 10, -4 }, { 6526, 10, -3 }, { 64371, 10, -4 }, { -22024, 10, -4 }, { -20424, 10, -4 }, { -18241, 10, -4 }, { -33625, 10, -4 }, { 27872, 10, -4 }, { -4098, 10, -4 }, { 35376, 10, -4 }, { -36528, 10, -4 }, { -71141, 10, -4 }, { -70347, 10, -4 }, { 3019, 10, -4 }, { 8043, 10, -4 }, { 16573, 10, -4 } }, y { { 12393, 10, -4 }, { 23892, 10, -4 }, { -13765, 10, -4 }, { -55066, 10, -4 }, { 17401, 10, -4 }, { 1381, 10, -3 }, { -22672, 10, -4 }, { 20324, 10, -4 }, { 1021, 10, -3 }, { 158, 10, -2 }, { 13746, 10, -4 }, { 1826, 10, -3 }, { -5011, 10, -4 }, { -439, 10, -4 }, { -9079, 10, -4 }, { 21587, 10, -4 }, { 21135, 10, -4 }, { -16334, 10, -4 }, { 27718, 10, -4 }, { 32661, 10, -4 }, { -27363, 10, -4 }, { 33281, 10, -4 }, { 16979, 10, -4 }, { -1849, 10, -4 }, { -18607, 10, -4 }, { -40477, 10, -4 }, { 16993, 10, -4 }, { -31676, 10, -4 }, { -42434, 10, -4 }, { 15042, 10, -4 }, { 19197, 10, -4 }, { -65661, 10, -4 }, { 8852, 10, -4 }, { 25351, 10, -4 }, { 22249, 10, -4 }, { 5526, 10, -4 }, { 2899, 10, -3 }, { 174, 10, -2 }, { -4033, 10, -4 }, { 11642, 10, -4 }, { 20584, 10, -4 }, { 35522, 10, -4 }, { 41862, 10, -4 }, { 29697, 10, -4 }, { -28456, 10, -4 }, { 26481, 10, -4 }, { 43237, 10, -4 }, { 27147, 10, -4 }, { 1022, 10, -3 }, { -2189, 10, -4 }, { 6413, 10, -4 }, { -10403, 10, -4 }, { -48414, 10, -4 }, { -33361, 10, -4 }, { -14493, 10, -4 }, { 13482, 10, -4 }, { 21559, 10, -4 }, { -64716, 10, -4 }, { -66555, 10, -4 }, { -74981, 10, -4 } }, z { { 23731, 10, -4 }, { 21044, 10, -4 }, { -27766, 10, -4 }, { 7741, 10, -4 }, { 3529, 10, -4 }, { -7522, 10, -4 }, { -553, 10, -3 }, { -739, 10, -4 }, { -4124, 10, -4 }, { 9518, 10, -4 }, { -9908, 10, -4 }, { -10991, 10, -4 }, { -3805, 10, -4 }, { -10836, 10, -4 }, { -6851, 10, -4 }, { -897, 10, -4 }, { 9055, 10, -4 }, { -314, 10, -4 }, { 4039, 10, -4 }, { -1164, 10, -3 }, { -155, 10, -3 }, { -10232, 10, -4 }, { 6307, 10, -4 }, { -25819, 10, -4 }, { 3856, 10, -4 }, { 1083, 10, -4 }, { 8427, 10, -4 }, { 6516, 10, -4 }, { 5133, 10, -4 }, { 17769, 10, -4 }, { 4634, 10, -4 }, { 6143, 10, -4 }, { 17967, 10, -4 }, { 12636, 10, -4 }, { -16797, 10, -4 }, { -14173, 10, -4 }, { -8923, 10, -4 }, { -21885, 10, -4 }, { -5466, 10, -4 }, { -5306, 10, -4 }, { 7312, 10, -4 }, { 11662, 10, -4 }, { -8572, 10, -4 }, { -21521, 10, -4 }, { -7147, 10, -4 }, { -16972, 10, -4 }, { -10928, 10, -4 }, { 8739, 10, -4 }, { 13377, 10, -4 }, { -31896, 10, -4 }, { -2935, 10, -3 }, { 5041, 10, -4 }, { -137, 10, -4 }, { 9698, 10, -4 }, { -37284, 10, -4 }, { 23939, 10, -4 }, { -1531, 10, -4 }, { 13146, 10, -4 }, { -4249, 10, -4 }, { 8625, 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 "0396562200000001" }, { 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 { 807256, 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 { 71228, 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 { "107951 10 18270410506696793452", "1100329 8 18340768144384532610", "11297750 10 17464541901866510581", "11445158 3 18053091835929715037", "12788726 201 17543084823010568948", "13140716 1 18410571777675794378", "133893 2 18192685904879740151", "13540713 5 18130206187302769359", "14363568 33 18192999205875551606", "14400156 96 18336554807628103949", "14790565 3 18337676416002235676", "14955137 171 17909836427060504127", "15219462 58 17831341287284910001", "15230672 131 18335709377969991316", "15927050 60 18341336664272506383", "16090146 7 18118961636040051205", "16114785 44 17982175822381491569", "17913733 40 18409176506210704033", "18785283 64 18263082128400465280", "19319366 153 18341899571249718240", "19611394 137 17898017824219555890", "20505436 4 18131638889534717813", "21120745 212 17038686114489980332", "21756936 100 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-1754, 10, -2 }, { 308, 10, -2 }, { -931, 10, -2 }, { 188, 10, -2 }, { 203, 10, -2 }, { -55, 10, -2 }, { -244, 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 { 1356881, 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 { 3481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 15, 26, 5, 28, 17, 16, 6, 11, 21, 19, 20, 25, 27, 29, 31, 13, 9, 4, 12, 24, 14, 3, 22, 23, 30, 2, 7, 8, 18 } } } } }, 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 { "35", "1 -0.08", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 0.45", "15 -0.33", "16 0.05", "17 0.58", "2 -0.57", "21 -0.15", "23 0.45", "24 0.28", "25 -0.15", "26 -0.15", "27 0.2", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.11", "31 0.08", "32 0.28", "4 -0.36", "45 0.27", "5 -0.51", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "6 -0.81", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 8, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 16 19 20 22 rings", "4 5 9 10 11 rings", "5 1 8 27 30 31 rings", "5 7 13 15 18 21 rings", "6 18 21 25 26 28 29 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }