PC-Compounds ::= { { id { id cid 60186329 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 23, 51, 9, 11, 31, 10, 13, 32, 10, 15, 33, 16, 34, 35, 36, 14, 37, 38, 21, 17, 18, 39, 40, 41, 19, 42, 43, 20, 44, 45, 20, 46, 47, 48, 49, 24, 50, 25, 26, 27, 52, 25, 54, 55, 28, 56, 57, 29, 58, 59, 30, 60, 61, 30, 62, 63, 64, 65 }, 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, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 13, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 15, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 9, below 34, 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 }, conformers { { x { { 14687, 10, -4 }, { -21543, 10, -4 }, { 12203, 10, -4 }, { 18644, 10, -4 }, { 8861, 10, -4 }, { -24261, 10, -4 }, { 18442, 10, -4 }, { 5263, 10, -4 }, { 5117, 10, -4 }, { -3072, 10, -4 }, { 17959, 10, -4 }, { 29762, 10, -4 }, { 2976, 10, -4 }, { 31551, 10, -4 }, { 7257, 10, -4 }, { -17208, 10, -4 }, { 43583, 10, -4 }, { 346, 10, -2 }, { 46096, 10, -4 }, { 40422, 10, -4 }, { -4446, 10, -4 }, { 7153, 10, -4 }, { -38029, 10, -4 }, { -6676, 10, -4 }, { -1386, 10, -4 }, { -47642, 10, -4 }, { -40785, 10, -4 }, { -47835, 10, -4 }, { -40987, 10, -4 }, { -50706, 10, -4 }, { 27033, 10, -4 }, { 3196, 10, -4 }, { 454, 10, -4 }, { -3616, 10, -4 }, { 27941, 10, -4 }, { 15208, 10, -4 }, { 38972, 10, -4 }, { 28829, 10, -4 }, { 22585, 10, -4 }, { 12774, 10, -4 }, { -2352, 10, -4 }, { 52366, 10, -4 }, { 41707, 10, -4 }, { 25721, 10, -4 }, { 42063, 10, -4 }, { 4089, 10, -3 }, { 56754, 10, -4 }, { 48094, 10, -4 }, { 32578, 10, -4 }, { -8993, 10, -4 }, { -19822, 10, -4 }, { -39626, 10, -4 }, { 15892, 10, -4 }, { -12857, 10, -4 }, { -302, 10, -3 }, { -4502, 10, -3 }, { -57779, 10, -4 }, { -50534, 10, -4 }, { -33341, 10, -4 }, { -38193, 10, -4 }, { -55446, 10, -4 }, { -43866, 10, -4 }, { -30927, 10, -4 }, { -60971, 10, -4 }, { -50094, 10, -4 } }, y { { -10471, 10, -4 }, { -13513, 10, -4 }, { -44871, 10, -4 }, { 2025, 10, -4 }, { -22286, 10, -4 }, { 4699, 10, -4 }, { -9996, 10, -4 }, { 1865, 10, -4 }, { -8089, 10, -4 }, { 1174, 10, -4 }, { -22815, 10, -4 }, { 3177, 10, -4 }, { -10133, 10, -4 }, { 17516, 10, -4 }, { -156, 10, -3 }, { -3455, 10, -4 }, { 19394, 10, -4 }, { 2721, 10, -3 }, { 34435, 10, -4 }, { 39447, 10, -4 }, { -9244, 10, -4 }, { -33954, 10, -4 }, { 2283, 10, -4 }, { -20828, 10, -4 }, { -32676, 10, -4 }, { 8891, 10, -4 }, { 695, 10, -3 }, { 24121, 10, -4 }, { 22184, 10, -4 }, { 2852, 10, -3 }, { -10369, 10, -4 }, { 11257, 10, -4 }, { -17875, 10, -4 }, { 11254, 10, -4 }, { -24971, 10, -4 }, { -31468, 10, -4 }, { 92, 10, -4 }, { -3447, 10, -4 }, { 20926, 10, -4 }, { 7866, 10, -4 }, { 383, 10, -4 }, { 14114, 10, -4 }, { 15728, 10, -4 }, { 29779, 10, -4 }, { 23008, 10, -4 }, { 39313, 10, -4 }, { 3672, 10, -3 }, { 44268, 10, -4 }, { 4687, 10, -3 }, { 96, 10, -4 }, { 13168, 10, -4 }, { -8564, 10, -4 }, { -6178, 10, -4 }, { -19712, 10, -4 }, { -4149, 10, -3 }, { 6162, 10, -4 }, { 5085, 10, -4 }, { 3041, 10, -4 }, { 2825, 10, -4 }, { 28231, 10, -4 }, { 2827, 10, -3 }, { 24953, 10, -4 }, { 2623, 10, -3 }, { 25723, 10, -4 }, { 39438, 10, -4 } }, z { { 44298, 10, -4 }, { 16924, 10, -4 }, { -10149, 10, -4 }, { 6458, 10, -4 }, { -5143, 10, -4 }, { 2681, 10, -4 }, { 14889, 10, -4 }, { 327, 10, -4 }, { 22541, 10, -4 }, { 13284, 10, -4 }, { 6388, 10, -4 }, { -2814, 10, -4 }, { -8731, 10, -4 }, { -7482, 10, -4 }, { 36205, 10, -4 }, { 11366, 10, -4 }, { -16668, 10, -4 }, { 3896, 10, -4 }, { -16406, 10, -4 }, { -3114, 10, -4 }, { -1989, 10, -3 }, { -12741, 10, -4 }, { -1018, 10, -4 }, { -28095, 10, -4 }, { -24894, 10, -4 }, { 8919, 10, -4 }, { -15351, 10, -4 }, { 7625, 10, -4 }, { -16606, 10, -4 }, { -6699, 10, -4 }, { 21673, 10, -4 }, { -4934, 10, -4 }, { 24186, 10, -4 }, { 17674, 10, -4 }, { 2356, 10, -4 }, { 12546, 10, -4 }, { 2318, 10, -4 }, { -11499, 10, -4 }, { -12832, 10, -4 }, { 35388, 10, -4 }, { 41082, 10, -4 }, { -12754, 10, -4 }, { -26807, 10, -4 }, { 976, 10, -3 }, { 10752, 10, -4 }, { -24728, 10, -4 }, { -17414, 10, -4 }, { 3028, 10, -4 }, { -4993, 10, -4 }, { -22987, 10, -4 }, { -739, 10, -4 }, { -592, 10, -4 }, { 52939, 10, -4 }, { -36933, 10, -4 }, { -3098, 10, -3 }, { 19211, 10, -4 }, { 7124, 10, -4 }, { -18538, 10, -4 }, { -22249, 10, -4 }, { 10854, 10, -4 }, { 14331, 10, -4 }, { -26814, 10, -4 }, { -1499, 10, -3 }, { -9376, 10, -4 }, { -74, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03965ED900000001" }, { 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 { 628267, 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 { 50752, 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 { "10369192 42 18053694574460815185", "11578080 2 17682724736984766055", "11582403 64 18188215402470663114", "11725454 13 18189069718647297684", "12788726 201 17838878679520723295", "12969540 114 18200323241559016572", "133893 2 17771371693516533903", "14178342 30 16081382872761263001", "14747281 78 17901423071385137428", "14955137 171 18117540848569633578", "15082195 135 18199446811292309365", "15163728 17 18338816570842048733", "15463212 79 18197206169022384652", "15849732 13 18270110215953804594", "15878777 1 14099571747007125394", "17980427 23 17901910154909453312", "17980427 26 17676755548777399410", "18603816 31 14399338856778771836", "21033648 29 16081079351865556245", "21304303 282 17982989431369556646", "21756936 100 17752486723065348828", "21857420 4 17255958975114502396", "21860390 5 18191298273855390660", "22393880 68 16557881461275500621", "23559900 14 18268145353608212611", "25223398 141 17986646312465049623", "27425 322 18189612745117689205", "2838139 119 18336830887339563188", "376196 1 18260556640370427032", "394222 165 18261099781908039496", "44802255 64 18051723184872495612", "46194498 28 18195249919331419917", "550186 7 17898592004920858179", "57724786 102 18125731080573388157", "5895379 119 17836359355032310153", "5951187 136 17756413873604450125", "7288768 16 17460030906284376448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 877, 10, -2 }, { 474, 10, -2 }, { 323, 10, -2 }, { 599, 10, -2 }, { 86, 10, -2 }, { 278, 10, -2 }, { -1375, 10, -2 }, { -284, 10, -2 }, { -337, 10, -2 }, { -328, 10, -2 }, { -8, 10, -1 }, { 185, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 124918, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3219, 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, 13, 15, 24, 20, 8, 14, 25, 9, 18, 7, 10, 5, 3, 6, 23, 22, 12, 21, 16, 11, 4, 17, 2, 19 } } } } }, 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 { "24", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.3", "24 -0.15", "25 -0.14", "3 -0.57", "4 -0.81", "5 -0.47", "50 0.15", "51 0.37", "53 0.4", "54 0.15", "55 0.15", "6 -0.73", "7 0.27", "8 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 { 9, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 14 17 18 19 20 rings", "6 23 26 27 28 29 30 rings", "6 5 13 21 22 24 25 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, 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 } } }