PC-Compounds ::= { { id { id cid 57403073 }, 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 }, element { cl, s, 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 18, 24, 15, 23, 51, 23, 11, 13, 14, 9, 15, 41, 22, 24, 10, 11, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 19, 42, 20, 43, 22, 21, 23, 21, 44, 45, 25, 26, 46, 47, 48, 27, 28, 29, 49, 30, 50, 31, 31, 52, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 32, 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 }, conformers { { x { { 77257, 10, -4 }, { 16152, 10, -4 }, { 4193, 10, -4 }, { -19616, 10, -4 }, { -35074, 10, -4 }, { -33758, 10, -4 }, { -7614, 10, -4 }, { 38923, 10, -4 }, { -206, 10, -2 }, { -22992, 10, -4 }, { -31688, 10, -4 }, { -25165, 10, -4 }, { -36252, 10, -4 }, { -39218, 10, -4 }, { 3824, 10, -4 }, { -32622, 10, -4 }, { -51258, 10, -4 }, { 16429, 10, -4 }, { -38065, 10, -4 }, { -56703, 10, -4 }, { -50105, 10, -4 }, { 29341, 10, -4 }, { -31181, 10, -4 }, { 33112, 10, -4 }, { 33717, 10, -4 }, { 3992, 10, -3 }, { 53692, 10, -4 }, { 32721, 10, -4 }, { 60266, 10, -4 }, { 39296, 10, -4 }, { 53068, 10, -4 }, { -20673, 10, -4 }, { -14577, 10, -4 }, { -31881, 10, -4 }, { -29123, 10, -4 }, { -41091, 10, -4 }, { -27653, 10, -4 }, { -15826, 10, -4 }, { -3651, 10, -3 }, { -45941, 10, -4 }, { -6858, 10, -4 }, { -23161, 10, -4 }, { -56746, 10, -4 }, { -66097, 10, -4 }, { -54515, 10, -4 }, { 28698, 10, -4 }, { 44507, 10, -4 }, { 31521, 10, -4 }, { 59391, 10, -4 }, { 22053, 10, -4 }, { -15051, 10, -4 }, { 33709, 10, -4 }, { 58058, 10, -4 } }, y { { -1934, 10, -3 }, { 5233, 10, -4 }, { 40273, 10, -4 }, { -29309, 10, -4 }, { -4572, 10, -3 }, { 10222, 10, -4 }, { 22488, 10, -4 }, { 14733, 10, -4 }, { 28842, 10, -4 }, { 36793, 10, -4 }, { 18535, 10, -4 }, { 27556, 10, -4 }, { 17388, 10, -4 }, { -2526, 10, -4 }, { 2886, 10, -3 }, { -11825, 10, -4 }, { -5934, 10, -4 }, { 21073, 10, -4 }, { -24532, 10, -4 }, { -1864, 10, -3 }, { -27939, 10, -4 }, { 24394, 10, -4 }, { -34229, 10, -4 }, { 4203, 10, -4 }, { 3718, 10, -3 }, { -7918, 10, -4 }, { -7783, 10, -4 }, { -19765, 10, -4 }, { -19495, 10, -4 }, { -31476, 10, -4 }, { -31342, 10, -4 }, { 35874, 10, -4 }, { 43516, 10, -4 }, { 43101, 10, -4 }, { 12507, 10, -4 }, { 23701, 10, -4 }, { 33499, 10, -4 }, { 22256, 10, -4 }, { 10458, 10, -4 }, { 22513, 10, -4 }, { 13198, 10, -4 }, { -9005, 10, -4 }, { 1106, 10, -4 }, { -21283, 10, -4 }, { -37782, 10, -4 }, { 38917, 10, -4 }, { 37158, 10, -4 }, { 45554, 10, -4 }, { 1416, 10, -4 }, { -20619, 10, -4 }, { -35924, 10, -4 }, { -40719, 10, -4 }, { -40547, 10, -4 } }, z { { -10546, 10, -4 }, { -335, 10, -4 }, { 11845, 10, -4 }, { 18735, 10, -4 }, { 15834, 10, -4 }, { -6652, 10, -4 }, { 2791, 10, -4 }, { 7376, 10, -4 }, { 2958, 10, -4 }, { -9887, 10, -4 }, { 5313, 10, -4 }, { -2184, 10, -3 }, { -192, 10, -2 }, { -478, 10, -3 }, { 732, 10, -3 }, { 3258, 10, -4 }, { -10946, 10, -4 }, { 6232, 10, -4 }, { 513, 10, -3 }, { -9071, 10, -4 }, { -1035, 10, -4 }, { 9756, 10, -4 }, { 13503, 10, -4 }, { 207, 10, -3 }, { 15734, 10, -4 }, { -1826, 10, -4 }, { -4039, 10, -4 }, { -3381, 10, -4 }, { -7806, 10, -4 }, { -715, 10, -3 }, { -936, 10, -3 }, { 1138, 10, -3 }, { -11935, 10, -4 }, { -861, 10, -3 }, { 14109, 10, -4 }, { 764, 10, -3 }, { -30705, 10, -4 }, { -24097, 10, -4 }, { -27702, 10, -4 }, { -18712, 10, -4 }, { -1257, 10, -4 }, { 7811, 10, -4 }, { -17137, 10, -4 }, { -13839, 10, -4 }, { 303, 10, -4 }, { 25305, 10, -4 }, { 17598, 10, -4 }, { 9036, 10, -4 }, { -2885, 10, -4 }, { -1556, 10, -4 }, { 24359, 10, -4 }, { -8304, 10, -4 }, { -12278, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BE6C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850962, 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 { 5588, 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 { "10305334 12 17914907426897327761", "10462674 369 17828236438273388854", "10838868 158 17913229580469307998", "11227688 84 18272643593327979108", "11285246 1 17967540094233950065", "11315621 136 18411136927296004180", "117089 54 18342462551352372054", "12107183 9 18059307452872494225", "12202916 173 17469017304701143947", "12645989 146 18272088343897654295", "13402501 40 18192702569753723201", "1361 87 18411133610831860454", "13690498 29 18261395485958764957", "14251757 5 18334580092247213411", "14279260 333 18051125892366765526", "14659021 117 18337390435625599624", "14866123 147 18341899529249501073", "14910302 57 18334002900493455789", "14931854 50 18260820458905421479", "14950920 106 17417815062698320081", "15351339 4 18116705223258150835", "15361156 5 18411420622179710269", "15510800 12 18341035376684953524", "15927050 60 18050556358533765469", "16993438 75 18268994185095993966", "17627616 140 17828199892048378067", "17909252 39 18341618148366107232", "19246450 95 9294451509055016740", "19311894 1 18052820251978031771", "19315958 150 18340767169685724801", "19611394 137 18341603786591815626", "20721686 56 18341889749012940294", "20775530 9 18335419071379937833", "21033650 10 17386283190553781533", "21196832 93 18410581678403496166", "22393880 68 18261662675889845620", "23379529 103 18336548321335073009", "23428019 142 18191018993728371654", "23466295 7 18335712649896372217", "23559900 14 18263078967320437549", "23572383 38 18192421081786680539", "25025965 108 17270293407412572622", "395649 100 18267590096912195214", "404807 14 18413393142478773699", "4073 2 18341328899588742208", "437795 96 18194677300927093282", "4394409 98 16890018419798468591", "4435113 14 17915190018286078070", "463206 1 18197223533933903920", "474144 1 17317307420497825355", "484989 97 18343308046936914902", "49967989 163 18265071149922053014", "508706 21 18260825990707169335", "5365585 94 18410573989757667777", "54324442 115 18410296891053003795", "613672 6 18118388777955656691", "6376802 90 18192129539439296308", "6431902 208 18201151045308039758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61113, 10, -2 }, { 155, 10, -1 }, { 637, 10, -2 }, { 155, 10, -2 }, { 1568, 10, -2 }, { 28, 10, -2 }, { -14, 10, -2 }, { -1536, 10, -2 }, { -547, 10, -2 }, { -235, 10, -2 }, { 211, 10, -2 }, { -102, 10, -2 }, { 23, 10, -2 }, { 497, 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 { 1303422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 144, 122, 83, 96, 121, 108, 20, 88, 157, 162, 127, 165, 107, 145, 140, 114, 68, 55, 113, 70, 164, 51, 22, 139, 7, 135, 153, 124, 90, 15, 74, 156, 99, 89, 57, 147, 115, 98, 79, 161, 42, 102, 126, 163, 54, 56, 48, 2, 67, 134, 93, 41, 116, 132, 39, 106, 46, 47, 94, 66, 149, 160, 80, 152, 34, 166, 138, 123, 92, 112, 128, 76, 36, 118, 81, 85, 136, 19, 84, 95, 111, 110, 59, 60, 30, 141, 105, 97, 75, 73, 109, 45, 72, 38, 167, 159, 50, 63, 44, 87, 142, 103, 91, 125, 82, 65, 18, 117, 37, 64, 3, 143, 10, 100, 77, 158, 148, 61, 120, 131, 24, 16, 35, 49, 28, 32, 129, 33, 6, 4, 146, 11, 86, 17, 23, 13, 78, 27, 58, 119, 8, 12, 9, 137, 43, 130, 62, 151, 155, 150, 25, 133, 104, 40, 101, 14, 26, 29, 53, 69, 52, 71, 154, 21, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "11 0.37", "13 0.37", "14 0.1", "15 0.71", "16 -0.15", "17 -0.15", "18 -0.05", "19 0.09", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.05", "23 0.63", "24 0.33", "25 0.18", "26 0.05", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "6 -0.84", "7 -0.73", "8 -0.57", "9 0.3" } }, { 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 { 72, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 4 5 23 anion", "5 2 8 18 22 24 rings", "6 14 16 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 2 } } }