PC-Compounds ::= { { id { id cid 22100935 }, 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 }, element { cl, cl, s, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 16, 23, 12, 15, 6, 8, 10, 12, 14, 7, 25, 26, 9, 27, 28, 11, 29, 30, 11, 12, 13, 31, 32, 33, 16, 17, 15, 20, 21, 18, 19, 34, 22, 35, 22, 36, 23, 37, 24, 38, 39, 24, 40 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -51128, 10, -4 }, { 77609, 10, -4 }, { 26559, 10, -4 }, { -23153, 10, -4 }, { 27406, 10, -4 }, { -15454, 10, -4 }, { -1873, 10, -4 }, { -16326, 10, -4 }, { 5407, 10, -4 }, { -36742, 10, -4 }, { -159, 10, -3 }, { 19457, 10, -4 }, { -45983, 10, -4 }, { 40233, 10, -4 }, { 41755, 10, -4 }, { -52863, 10, -4 }, { -47589, 10, -4 }, { -61347, 10, -4 }, { -56075, 10, -4 }, { 51513, 10, -4 }, { 54133, 10, -4 }, { -62953, 10, -4 }, { 63867, 10, -4 }, { 65137, 10, -4 }, { -20714, 10, -4 }, { -14043, 10, -4 }, { -3367, 10, -4 }, { 4295, 10, -4 }, { -17475, 10, -4 }, { -20647, 10, -4 }, { -37079, 10, -4 }, { -40557, 10, -4 }, { 3257, 10, -4 }, { -42423, 10, -4 }, { -66782, 10, -4 }, { -57351, 10, -4 }, { 50478, 10, -4 }, { 55198, 10, -4 }, { -69566, 10, -4 }, { 74753, 10, -4 } }, y { { -22339, 10, -4 }, { 18478, 10, -4 }, { -15953, 10, -4 }, { -5651, 10, -4 }, { 6199, 10, -4 }, { -16607, 10, -4 }, { -17782, 10, -4 }, { 7197, 10, -4 }, { -4529, 10, -4 }, { -5237, 10, -4 }, { 69, 10, -2 }, { -352, 10, -3 }, { 1732, 10, -4 }, { 3849, 10, -4 }, { -7866, 10, -4 }, { -5258, 10, -4 }, { 15536, 10, -4 }, { 1556, 10, -4 }, { 22351, 10, -4 }, { 12083, 10, -4 }, { -11618, 10, -4 }, { 1536, 10, -3 }, { 841, 10, -3 }, { -3291, 10, -4 }, { -26155, 10, -4 }, { -15027, 10, -4 }, { -22125, 10, -4 }, { -24796, 10, -4 }, { 10738, 10, -4 }, { 14753, 10, -4 }, { -357, 10, -4 }, { -15318, 10, -4 }, { 16605, 10, -4 }, { 21142, 10, -4 }, { -3744, 10, -4 }, { 33094, 10, -4 }, { 2122, 10, -3 }, { -20739, 10, -4 }, { 20666, 10, -4 }, { -6145, 10, -4 } }, z { { -8188, 10, -4 }, { 44, 10, -3 }, { -7195, 10, -4 }, { 7746, 10, -4 }, { 5987, 10, -4 }, { 13693, 10, -4 }, { 6662, 10, -4 }, { 9861, 10, -4 }, { 519, 10, -3 }, { 13104, 10, -4 }, { 6796, 10, -4 }, { 2162, 10, -4 }, { 3507, 10, -4 }, { 1252, 10, -4 }, { -6229, 10, -4 }, { -641, 10, -3 }, { 4701, 10, -4 }, { -15135, 10, -4 }, { -4024, 10, -4 }, { 3317, 10, -4 }, { -11695, 10, -4 }, { -13942, 10, -4 }, { -2098, 10, -4 }, { -9502, 10, -4 }, { 12459, 10, -4 }, { 24471, 10, -4 }, { -3311, 10, -4 }, { 12418, 10, -4 }, { 20188, 10, -4 }, { 3218, 10, -4 }, { 22952, 10, -4 }, { 15129, 10, -4 }, { 5983, 10, -4 }, { 12446, 10, -4 }, { -22917, 10, -4 }, { -3077, 10, -4 }, { 9111, 10, -4 }, { -17488, 10, -4 }, { -2073, 10, -3 }, { -13713, 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 "01513BC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 546515, 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 { 30519, 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 { "10 15 11819278849491233095", "10087517 78 17749104470315464749", "105312 117 17749112184277129547", "10533779 1 16372109033440928965", "10554248 39 18040718048425808742", "10595046 47 17846222120372060224", "10763959 59 18333454253008002804", "10835480 77 18410577310195064920", "11089746 13 17894629288010799584", "11315181 36 16272207492671117409", "11475781 23 18333731295488332134", "11719270 70 18059570253331570270", "11963148 33 12535346766612451164", "12166972 35 14045740439526960442", "12236239 1 15913056395887356186", "12670543 26 18412545375182656139", "13167372 99 13695865926752378182", "13533116 47 17967810489023777226", "13668630 136 15698280014504208981", "13685833 64 9727634999457288768", "13690498 29 18058437868198119471", "13782708 43 11671789230571227948", "14123256 34 12463566292157975813", "14251752 14 18343015571230433703", "14251764 18 13045951213391314393", "14528608 73 18342737407715524210", "14556957 393 16916798391483218393", "14729087 3 17967811661053761804", "15021287 119 10881689035015641355", "15142383 8 14345786154766865238", "15183329 4 18272086067833245503", "15238133 3 16081378453261065726", "15348495 7 10881696710037530349", "15352257 5 11527954456473236364", "15716309 27 11095880475817094553", "16079462 125 18408039624225154344", "17780758 139 9151174260292098295", "17913733 40 13695583330604976753", "18222031 100 15267054826739276043", "18608769 82 18261399996745304643", "18927931 339 13470688131801723193", "200 152 17132121225174824914", "20281389 69 17240201019367613089", "20554085 129 18339346540495770794", "21130935 74 12179850532863598128", "21150785 3 17917990594185885669", "21424621 283 17749671784023820777", "21637258 2 14692564399457391067", "21709351 56 18408604786086583645", "22122407 14 15068922840093919532", "22393880 68 18342164584349896131", "2303208 19 10519990348589442368", "23081809 10 16702030742574873018", "23198884 109 18411979136012111133", "23522609 53 16055782956527374392", "23559900 14 18202279242584847881", "23569914 152 17262717673153446183", "249057 25 15068919610632251707", "2748736 6 17821450183511985116", "2767999 5 17530963579319274029", "2838139 119 17022617589678972173", "300161 21 17967533476074617890", "335352 9 18059585694450279196", "3663271 9 12757162285021858804", "392239 28 11963682075855111151", "4015057 19 17917715754917823937", "4073 2 18408609175100607243", "4169191 19 18339372962903063960", "445580 167 14405179612725889000", "5283173 99 18411981368930952771", "6328613 192 17604158120226353228", "636775 8 11600010981449396608", "7226269 152 15719391724658508237", "9953998 17 8935006979889067599", "999808 66 10231757794589046656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49154, 10, -2 }, { 2105, 10, -2 }, { 207, 10, -2 }, { 128, 10, -2 }, { 1115, 10, -2 }, { 1, 10, -2 }, { 9, 10, -2 }, { -876, 10, -2 }, { 824, 10, -2 }, { -126, 10, -2 }, { 2, 10, -1 }, { -123, 10, -2 }, { 19, 10, -2 }, { 116, 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 { 1043922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 51, 106, 105, 76, 101, 4, 107, 82, 97, 96, 61, 102, 11, 92, 26, 108, 81, 16, 103, 88, 90, 3, 100, 20, 91, 94, 7, 19, 83, 110, 12, 104, 15, 13, 89, 66, 72, 70, 93, 71, 99, 2, 79, 77, 8, 75, 50, 32, 95, 47, 73, 80, 48, 69, 9, 109, 22, 45, 6, 68, 17, 98, 49, 63, 59, 18, 43, 53, 30, 74, 87, 62, 78, 64, 44, 38, 10, 25, 57, 55, 14, 24, 23, 46, 67, 42, 41, 84, 85, 5, 35, 36, 60, 31, 65, 33, 39, 40, 28, 52, 58, 21, 54, 27, 37, 29, 34, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.41", "11 -0.29", "12 0.33", "13 -0.14", "14 0.23", "15 0.04", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "3 -0.08", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "5 -0.57", "6 0.27", "7 0.14", "8 0.41", "9 -0.09" } }, { 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 { 38, 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 { "6", "1 4 cation", "1 5 acceptor", "5 3 5 12 14 15 rings", "6 13 16 17 18 19 22 rings", "6 14 15 20 21 23 24 rings", "6 4 6 7 8 9 11 rings" } } }, count { heavy-atom 24, 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 1 } } }