PC-Compounds ::= { { id { id cid 21635794 }, 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 { s, s, o, o, 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, 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, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 34, 34, 35, 35 }, aid2 { 2, 34, 35, 21, 22, 23, 30, 33, 13, 22, 46, 15, 21, 47, 16, 30, 48, 23, 24, 57, 25, 33, 70, 14, 21, 36, 18, 37, 38, 17, 23, 39, 19, 22, 40, 20, 41, 42, 26, 27, 43, 28, 29, 44, 31, 32, 45, 33, 34, 49, 30, 35, 50, 51, 52, 53, 54, 55, 56, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 72, 73, 74 }, order { single, single, single, double, double, double, 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, 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 } }, stereo { tetrahedral { center 13, above 8, top 21, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 17, bottom 23, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 19, bottom 22, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 11, top 33, bottom 34, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 12, top 30, bottom 35, below 50, parity clockwise, 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 { { 27583, 10, -4 }, { 13537, 10, -4 }, { 368, 10, -3 }, { -28048, 10, -4 }, { 42873, 10, -4 }, { -26017, 10, -4 }, { 3832, 10, -4 }, { -18156, 10, -4 }, { 14985, 10, -4 }, { -25051, 10, -4 }, { 20882, 10, -4 }, { 391, 10, -4 }, { -8973, 10, -4 }, { -14503, 10, -4 }, { 28257, 10, -4 }, { -34608, 10, -4 }, { 38624, 10, -4 }, { -27784, 10, -4 }, { -44615, 10, -4 }, { 51742, 10, -4 }, { 3735, 10, -4 }, { -26487, 10, -4 }, { 31523, 10, -4 }, { 21212, 10, -4 }, { -9123, 10, -4 }, { -26491, 10, -4 }, { -32869, 10, -4 }, { -54294, 10, -4 }, { -52328, 10, -4 }, { -20646, 10, -4 }, { 61736, 10, -4 }, { 49579, 10, -4 }, { 7253, 10, -4 }, { 30883, 10, -4 }, { -2312, 10, -4 }, { -6656, 10, -4 }, { -7007, 10, -4 }, { -15781, 10, -4 }, { 27755, 10, -4 }, { -39796, 10, -4 }, { 34433, 10, -4 }, { 40778, 10, -4 }, { -35342, 10, -4 }, { -39394, 10, -4 }, { 56321, 10, -4 }, { -17831, 10, -4 }, { 13963, 10, -4 }, { -20317, 10, -4 }, { 2437, 10, -3 }, { -13015, 10, -4 }, { -35799, 10, -4 }, { -24462, 10, -4 }, { -18444, 10, -4 }, { -34246, 10, -4 }, { -42527, 10, -4 }, { -25836, 10, -4 }, { 11858, 10, -4 }, { -61639, 10, -4 }, { -49275, 10, -4 }, { -59814, 10, -4 }, { -5979, 10, -3 }, { -45688, 10, -4 }, { -57585, 10, -4 }, { 57968, 10, -4 }, { 71298, 10, -4 }, { 63702, 10, -4 }, { 59179, 10, -4 }, { 44317, 10, -4 }, { 43858, 10, -4 }, { 3818, 10, -4 }, { 41008, 10, -4 }, { 3137, 10, -3 }, { -9151, 10, -4 }, { -42, 10, -3 } }, y { { -35143, 10, -4 }, { -50375, 10, -4 }, { 13411, 10, -4 }, { 1279, 10, -3 }, { -1381, 10, -4 }, { -28211, 10, -4 }, { -34961, 10, -4 }, { 1115, 10, -3 }, { 18904, 10, -4 }, { -1586, 10, -3 }, { -7629, 10, -4 }, { -24554, 10, -4 }, { 22499, 10, -4 }, { 35156, 10, -4 }, { 14254, 10, -4 }, { -5512, 10, -4 }, { 25076, 10, -4 }, { 39875, 10, -4 }, { -3014, 10, -4 }, { 23085, 10, -4 }, { 17868, 10, -4 }, { 6991, 10, -4 }, { 1251, 10, -4 }, { -20886, 10, -4 }, { -33952, 10, -4 }, { 42979, 10, -4 }, { 52247, 10, -4 }, { 8205, 10, -4 }, { -15788, 10, -4 }, { -25631, 10, -4 }, { 34044, 10, -4 }, { 23048, 10, -4 }, { -26933, 10, -4 }, { -30738, 10, -4 }, { -42265, 10, -4 }, { 24486, 10, -4 }, { 43131, 10, -4 }, { 33789, 10, -4 }, { 1172, 10, -3 }, { -86, 10, -2 }, { 34863, 10, -4 }, { 25621, 10, -4 }, { 32151, 10, -4 }, { 91, 10, -4 }, { 13521, 10, -4 }, { 5443, 10, -4 }, { 2236, 10, -3 }, { -15003, 10, -4 }, { -19435, 10, -4 }, { -4047, 10, -3 }, { 47255, 10, -4 }, { 33939, 10, -4 }, { 50164, 10, -4 }, { 50092, 10, -4 }, { 55509, 10, -4 }, { 60596, 10, -4 }, { -3996, 10, -4 }, { 9771, 10, -4 }, { 17705, 10, -4 }, { 5724, 10, -4 }, { -13871, 10, -4 }, { -23644, 10, -4 }, { -19673, 10, -4 }, { 43967, 10, -4 }, { 32542, 10, -4 }, { 33978, 10, -4 }, { 23189, 10, -4 }, { 14062, 10, -4 }, { 31811, 10, -4 }, { -17471, 10, -4 }, { -26578, 10, -4 }, { -40082, 10, -4 }, { -50238, 10, -4 }, { -36207, 10, -4 } }, z { { -10379, 10, -4 }, { -9424, 10, -4 }, { -153, 10, -2 }, { -17615, 10, -4 }, { 11706, 10, -4 }, { -19501, 10, -4 }, { 22893, 10, -4 }, { 3399, 10, -4 }, { 4248, 10, -4 }, { 96, 10, -4 }, { 8018, 10, -4 }, { 2413, 10, -4 }, { 3176, 10, -4 }, { -3209, 10, -4 }, { 328, 10, -4 }, { -3542, 10, -4 }, { 2992, 10, -4 }, { 2967, 10, -4 }, { 7634, 10, -4 }, { -4798, 10, -4 }, { -3841, 10, -4 }, { -6883, 10, -4 }, { 7776, 10, -4 }, { 14078, 10, -4 }, { -3118, 10, -4 }, { 17886, 10, -4 }, { -4468, 10, -4 }, { 3852, 10, -4 }, { 10976, 10, -4 }, { -8745, 10, -4 }, { -1027, 10, -4 }, { -19937, 10, -4 }, { 14227, 10, -4 }, { 7217, 10, -4 }, { -14095, 10, -4 }, { 13697, 10, -4 }, { -2228, 10, -4 }, { -14017, 10, -4 }, { -10293, 10, -4 }, { -12702, 10, -4 }, { 265, 10, -4 }, { 13748, 10, -4 }, { 1741, 10, -4 }, { 1678, 10, -3 }, { -2063, 10, -4 }, { 11789, 10, -4 }, { 13743, 10, -4 }, { 9045, 10, -4 }, { 2448, 10, -3 }, { 4785, 10, -4 }, { 21776, 10, -4 }, { 23704, 10, -4 }, { 1977, 10, -3 }, { -15118, 10, -4 }, { -464, 10, -4 }, { -3572, 10, -4 }, { 5177, 10, -4 }, { 1183, 10, -3 }, { 2241, 10, -4 }, { -5283, 10, -4 }, { 18764, 10, -4 }, { 14724, 10, -4 }, { 2185, 10, -4 }, { -3734, 10, -4 }, { -6155, 10, -4 }, { 9746, 10, -4 }, { -2522, 10, -3 }, { -23274, 10, -4 }, { -23168, 10, -4 }, { -3988, 10, -4 }, { 7368, 10, -4 }, { 12932, 10, -4 }, { -17232, 10, -4 }, { -23042, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "014A22D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 922195, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 65997, 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 { "1100329 8 17975699707531927880", "11513181 2 17986660472829904527", "12107698 1 18190736440921059723", "12156800 1 15979514013353113970", "12553582 1 18194109944400126825", "12788726 201 18192703660770517936", "13140716 1 18193267709660313819", "14114206 34 18125139765901421476", "14394314 77 18266179624887703425", "14659021 117 17404008722990375722", "14765038 42 18197231432009827729", "14790565 3 18337677524056175880", "14840074 17 18115309006756959325", "15001296 14 18337676300364816001", "15297060 5 18199195164614828144", "19311894 1 17980482579197315318", "19319366 153 17823688849458617194", "21796203 349 17466823744844498113", "22121540 332 17689208600055993778", "23559900 14 17908416961759739904", "463206 1 17831862717229947309", "5081480 168 16983507759063062199", "5265222 85 18046920551857097548", "53794403 172 18050005485152875341", "57527573 199 18264218082989323558", "5776283 40 18268171824209239070", "6287921 2 18200589177259790739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67373, 10, -2 }, { 1019, 10, -2 }, { 811, 10, -2 }, { 16, 10, -1 }, { 202, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { -899, 10, -2 }, { -26, 10, -2 }, { 14, 10, -1 }, { 117, 10, -2 }, { 27, 10, -2 }, { 72, 10, -2 }, { -115, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1327515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 4, 16, 23, 19, 7, 17, 11, 12, 13, 15, 8, 20, 14, 22, 5, 2, 9, 10, 21, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.23", "10 -0.73", "11 -0.73", "12 -0.73", "13 0.36", "15 0.36", "16 0.36", "2 -0.23", "21 0.57", "22 0.57", "23 0.57", "24 0.36", "25 0.36", "3 -0.57", "30 0.57", "33 0.57", "34 0.23", "35 0.23", "4 -0.57", "46 0.37", "47 0.37", "48 0.37", "5 -0.57", "57 0.37", "6 -0.57", "7 -0.57", "70 0.37", "8 -0.73", "9 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 10 donor", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 18 26 27 hydrophobe", "3 19 28 29 hydrophobe", "3 20 31 32 hydrophobe" } } }, count { heavy-atom 35, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 32 } } }