PC-Compounds ::= { { id { id cid 49851278 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32 }, aid2 { 17, 21, 32, 7, 17, 48, 17, 18, 49, 24, 25, 26, 28, 29, 68, 11, 12, 13, 11, 14, 15, 33, 12, 14, 16, 34, 13, 15, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 19, 20, 21, 50, 22, 51, 23, 23, 52, 53, 27, 54, 55, 28, 56, 57, 29, 58, 59, 30, 60, 61, 62, 63, 64, 65, 31, 66, 67, 32, 69, 70, 71, 72 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 } }, 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 }, conformers { { x { { -8214, 10, -4 }, { 37841, 10, -4 }, { -24284, 10, -4 }, { -2821, 10, -4 }, { 27945, 10, -4 }, { 44, 10, -3 }, { -35305, 10, -4 }, { -60001, 10, -4 }, { -49353, 10, -4 }, { -44005, 10, -4 }, { -48222, 10, -4 }, { -37617, 10, -4 }, { -32286, 10, -4 }, { -62078, 10, -4 }, { -56757, 10, -4 }, { -46165, 10, -4 }, { -11313, 10, -4 }, { 10999, 10, -4 }, { 17691, 10, -4 }, { 17933, 10, -4 }, { 31319, 10, -4 }, { 31559, 10, -4 }, { 38253, 10, -4 }, { 42247, 10, -4 }, { 23163, 10, -4 }, { 20309, 10, -4 }, { 50378, 10, -4 }, { 8162, 10, -4 }, { 5325, 10, -4 }, { 47653, 10, -4 }, { 55525, 10, -4 }, { 5168, 10, -3 }, { -69097, 10, -4 }, { -50902, 10, -4 }, { -41761, 10, -4 }, { -46821, 10, -4 }, { -50537, 10, -4 }, { -28777, 10, -4 }, { -39709, 10, -4 }, { -30508, 10, -4 }, { -23228, 10, -4 }, { -64555, 10, -4 }, { -70573, 10, -4 }, { -55404, 10, -4 }, { -6516, 10, -3 }, { -5438, 10, -3 }, { -3719, 10, -3 }, { -26014, 10, -4 }, { -6998, 10, -4 }, { 12956, 10, -4 }, { 12834, 10, -4 }, { 36938, 10, -4 }, { 48782, 10, -4 }, { 44953, 10, -4 }, { 45124, 10, -4 }, { 25126, 10, -4 }, { 28267, 10, -4 }, { 23444, 10, -4 }, { 22161, 10, -4 }, { 48293, 10, -4 }, { 61038, 10, -4 }, { 4701, 10, -4 }, { 6383, 10, -4 }, { 3185, 10, -4 }, { -158, 10, -4 }, { 36976, 10, -4 }, { 50576, 10, -4 }, { -9408, 10, -4 }, { 53438, 10, -4 }, { 66284, 10, -4 }, { 54394, 10, -4 }, { 57461, 10, -4 } }, y { { -637, 10, -3 }, { -12891, 10, -4 }, { -14541, 10, -4 }, { -22404, 10, -4 }, { 2629, 10, -3 }, { 27043, 10, -4 }, { -6732, 10, -4 }, { -1706, 10, -4 }, { -1713, 10, -4 }, { 16682, 10, -4 }, { -9975, 10, -4 }, { -9981, 10, -4 }, { 8346, 10, -4 }, { -5035, 10, -4 }, { 13261, 10, -4 }, { 13255, 10, -4 }, { -1375, 10, -3 }, { -24558, 10, -4 }, { -17573, 10, -4 }, { -33672, 10, -4 }, { -197, 10, -2 }, { -35801, 10, -4 }, { -28814, 10, -4 }, { 28899, 10, -4 }, { 17234, 10, -4 }, { 38833, 10, -4 }, { 17131, 10, -4 }, { 14599, 10, -4 }, { 3607, 10, -3 }, { 14857, 10, -4 }, { 2843, 10, -4 }, { -10127, 10, -4 }, { -4079, 10, -4 }, { -4092, 10, -4 }, { 27356, 10, -4 }, { -7868, 10, -4 }, { -20683, 10, -4 }, { -789, 10, -3 }, { -2069, 10, -3 }, { 1088, 10, -3 }, { 11248, 10, -4 }, { -15659, 10, -4 }, { 663, 10, -4 }, { 15801, 10, -4 }, { 19282, 10, -4 }, { 19274, 10, -4 }, { 15793, 10, -4 }, { -20888, 10, -4 }, { -27851, 10, -4 }, { -10419, 10, -4 }, { -39192, 10, -4 }, { -42954, 10, -4 }, { -31015, 10, -4 }, { 30997, 10, -4 }, { 37777, 10, -4 }, { 21423, 10, -4 }, { 7565, 10, -4 }, { 45189, 10, -4 }, { 44438, 10, -4 }, { 8238, 10, -4 }, { 19333, 10, -4 }, { 814, 10, -3 }, { 9371, 10, -4 }, { 31834, 10, -4 }, { 4553, 10, -3 }, { 13274, 10, -4 }, { 23779, 10, -4 }, { 24984, 10, -4 }, { 1903, 10, -4 }, { 4601, 10, -4 }, { -9567, 10, -4 }, { -18313, 10, -4 } }, z { { -7276, 10, -4 }, { -15058, 10, -4 }, { 7191, 10, -4 }, { 9, 10, -1 }, { 4121, 10, -4 }, { 13226, 10, -4 }, { 2017, 10, -4 }, { 4411, 10, -4 }, { -18436, 10, -4 }, { -2044, 10, -4 }, { 9846, 10, -4 }, { -12907, 10, -4 }, { 342, 10, -3 }, { -10461, 10, -4 }, { 5849, 10, -4 }, { -16883, 10, -4 }, { 2046, 10, -4 }, { 6891, 10, -4 }, { -3159, 10, -4 }, { 14855, 10, -4 }, { -5243, 10, -4 }, { 12769, 10, -4 }, { 2722, 10, -4 }, { 5614, 10, -4 }, { 14648, 10, -4 }, { 4236, 10, -4 }, { 248, 10, -4 }, { 13126, 10, -4 }, { 2778, 10, -4 }, { -14641, 10, -4 }, { -1996, 10, -3 }, { -12945, 10, -4 }, { 1004, 10, -3 }, { -29019, 10, -4 }, { -995, 10, -4 }, { 20531, 10, -4 }, { 91, 10, -2 }, { -19023, 10, -4 }, { -14154, 10, -4 }, { 13955, 10, -4 }, { -1999, 10, -4 }, { -11612, 10, -4 }, { -14422, 10, -4 }, { 16434, 10, -4 }, { 2177, 10, -4 }, { -20957, 10, -4 }, { -22657, 10, -4 }, { 14927, 10, -4 }, { 16502, 10, -4 }, { -9735, 10, -4 }, { 22709, 10, -4 }, { 18923, 10, -4 }, { 1227, 10, -4 }, { 1604, 10, -3 }, { -173, 10, -4 }, { 24611, 10, -4 }, { 1413, 10, -3 }, { -4134, 10, -4 }, { 13499, 10, -4 }, { 6232, 10, -4 }, { 1635, 10, -4 }, { 21262, 10, -4 }, { 3714, 10, -4 }, { -7119, 10, -4 }, { 3454, 10, -4 }, { -16525, 10, -4 }, { -2031, 10, -3 }, { 11623, 10, -4 }, { -30685, 10, -4 }, { -18843, 10, -4 }, { -2353, 10, -4 }, { -17405, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8AB8E00000005" }, { 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 { 775939, 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 { 7856, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10483366 6 18410582782230982008", "10675989 125 18340490066764350808", "11186622 123 18342177704931932760", "11497681 19 17985548004109124943", "12166972 35 17824820045334663098", "12769317 202 18334576854379838550", "12788726 201 18054514607965101208", "13402501 40 18409732902154677780", "13617811 41 18040436624830508941", "14681490 219 18272936020122965673", "14931854 50 18339663174121972652", "15001296 14 17774432905702564381", "15183329 4 18343303699180265296", "15210252 30 18260837033553468828", "15274700 21 17971498405336452619", "15328829 1 17417271869805581115", "15351339 4 18411417289401600888", "17093844 170 18341614884544948768", "18608769 82 18115880757679164747", "19319366 153 18261109652017932118", "20642791 35 18343024384935555754", "2132832 1 17900256399965761394", "22122407 14 18267316326805834673", "23559900 14 18339922727021458689", "23569914 2 16954178479845021317", "24893992 56 18335143132511148627", "3298306 158 18338233898408989552", "437795 51 18336280014875895723", "508706 21 18044942508826527299", "513532 50 17274531127093621200", "5265222 85 17975138956865785668", "5776283 40 18047488982700673444", "59755656 215 18336825389928584509", "6669772 16 18268707389092562136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62688, 10, -2 }, { 1473, 10, -2 }, { 462, 10, -2 }, { 166, 10, -2 }, { 1103, 10, -2 }, { 97, 10, -2 }, { 5, 10, -1 }, { 156, 10, -2 }, { 581, 10, -2 }, { -658, 10, -2 }, { -209, 10, -2 }, { -52, 10, -2 }, { -9, 10, -2 }, { 3, 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 { 1327246, 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 { 3429, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 38, 40, 93, 47, 33, 41, 52, 97, 54, 76, 11, 1, 3, 66, 102, 99, 55, 60, 51, 4, 57, 77, 64, 103, 67, 73, 83, 85, 100, 92, 90, 50, 75, 25, 20, 71, 79, 34, 43, 96, 36, 94, 12, 22, 101, 98, 16, 32, 70, 87, 88, 80, 21, 2, 56, 82, 58, 95, 18, 37, 31, 35, 62, 104, 74, 26, 17, 91, 44, 8, 23, 49, 48, 10, 69, 89, 86, 68, 45, 84, 63, 14, 106, 46, 24, 27, 72, 65, 29, 13, 42, 9, 28, 7, 30, 61, 39, 19, 59, 81, 15, 6, 78, 53, 105 } } } } }, 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 { "27", "1 -0.57", "17 0.69", "18 0.12", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.27", "25 0.27", "26 0.27", "28 0.27", "29 0.27", "3 -0.73", "32 0.28", "4 -0.55", "48 0.37", "49 0.37", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.9", "68 0.36", "7 0.3" } }, { 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 { 134, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 6 cation", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 5 6 25 26 28 29 rings", "6 7 8 10 11 13 15 rings", "6 7 8 9 11 12 14 rings", "6 7 9 10 12 13 16 rings", "6 8 9 10 14 15 16 rings" } } }, count { heavy-atom 32, 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 3 } } }