PC-Compounds ::= { { id { id cid 55778598 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 13, 7, 12, 17, 9, 16, 22, 10, 13, 33, 7, 8, 14, 15, 11, 13, 10, 18, 21, 12, 30, 19, 31, 20, 32, 25, 26, 34, 35, 36, 23, 37, 20, 38, 39, 24, 40, 41, 42, 43, 24, 44, 45, 27, 46, 28, 47, 29, 48, 29, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -3384, 10, -3 }, { 834, 10, -4 }, { -38624, 10, -4 }, { 28696, 10, -4 }, { 10074, 10, -4 }, { -21784, 10, -4 }, { -3434, 10, -3 }, { -13376, 10, -4 }, { 33102, 10, -4 }, { 24001, 10, -4 }, { -17581, 10, -4 }, { -30732, 10, -4 }, { -107, 10, -4 }, { -1767, 10, -3 }, { -4241, 10, -3 }, { 20013, 10, -4 }, { -51647, 10, -4 }, { 46774, 10, -4 }, { -25796, 10, -4 }, { -38157, 10, -4 }, { 28571, 10, -4 }, { 31444, 10, -4 }, { 51347, 10, -4 }, { 42244, 10, -4 }, { 19858, 10, -4 }, { 11652, 10, -4 }, { 11341, 10, -4 }, { 3135, 10, -4 }, { 2979, 10, -4 }, { -11558, 10, -4 }, { -8031, 10, -4 }, { -52159, 10, -4 }, { 7357, 10, -4 }, { -59519, 10, -4 }, { -51857, 10, -4 }, { -53615, 10, -4 }, { 53982, 10, -4 }, { -22438, 10, -4 }, { -44513, 10, -4 }, { 22209, 10, -4 }, { 22916, 10, -4 }, { 33787, 10, -4 }, { 40138, 10, -4 }, { 61991, 10, -4 }, { 45819, 10, -4 }, { 26334, 10, -4 }, { 11261, 10, -4 }, { 11224, 10, -4 }, { -3415, 10, -4 }, { -3664, 10, -4 } }, y { { -20802, 10, -4 }, { -28447, 10, -4 }, { -6444, 10, -4 }, { 7963, 10, -4 }, { -10376, 10, -4 }, { -4242, 10, -4 }, { -687, 10, -4 }, { -13791, 10, -4 }, { -2877, 10, -4 }, { -11852, 10, -4 }, { -19034, 10, -4 }, { -15521, 10, -4 }, { -18446, 10, -4 }, { 1455, 10, -4 }, { 8461, 10, -4 }, { 18447, 10, -4 }, { -2714, 10, -4 }, { -4526, 10, -4 }, { 10507, 10, -4 }, { 14007, 10, -4 }, { -22479, 10, -4 }, { 6722, 10, -4 }, { -15152, 10, -4 }, { -24128, 10, -4 }, { 22561, 10, -4 }, { 24619, 10, -4 }, { 32849, 10, -4 }, { 34906, 10, -4 }, { 39022, 10, -4 }, { -26125, 10, -4 }, { -1085, 10, -4 }, { 11508, 10, -4 }, { -2621, 10, -4 }, { -556, 10, -3 }, { 8061, 10, -4 }, { -783, 10, -3 }, { 242, 10, -3 }, { 14807, 10, -4 }, { 21055, 10, -4 }, { -29852, 10, -4 }, { 2204, 10, -4 }, { 16442, 10, -4 }, { 328, 10, -4 }, { -1643, 10, -3 }, { -32396, 10, -4 }, { 1799, 10, -3 }, { 2166, 10, -3 }, { 36059, 10, -4 }, { 39683, 10, -4 }, { 47021, 10, -4 } }, z { { 27393, 10, -4 }, { -12129, 10, -4 }, { 9651, 10, -4 }, { 11215, 10, -4 }, { -184, 10, -4 }, { -8093, 10, -4 }, { -2766, 10, -4 }, { -766, 10, -4 }, { 3289, 10, -4 }, { -2291, 10, -4 }, { 10798, 10, -4 }, { 16708, 10, -4 }, { -5052, 10, -4 }, { -20266, 10, -4 }, { -9783, 10, -4 }, { 7111, 10, -4 }, { 1512, 10, -3 }, { 1075, 10, -4 }, { -27088, 10, -4 }, { -2185, 10, -3 }, { -10085, 10, -4 }, { 25606, 10, -4 }, { -6719, 10, -4 }, { -123, 10, -2 }, { -6217, 10, -4 }, { 16413, 10, -4 }, { -10242, 10, -4 }, { 12389, 10, -4 }, { -939, 10, -4 }, { 16412, 10, -4 }, { -24621, 10, -4 }, { -6083, 10, -4 }, { 5787, 10, -4 }, { 8069, 10, -4 }, { 17024, 10, -4 }, { 24586, 10, -4 }, { 5316, 10, -4 }, { -36477, 10, -4 }, { -27129, 10, -4 }, { -14759, 10, -4 }, { 30805, 10, -4 }, { 30103, 10, -4 }, { 27568, 10, -4 }, { -8454, 10, -4 }, { -18371, 10, -4 }, { -1365, 10, -3 }, { 26849, 10, -4 }, { -20616, 10, -4 }, { 19617, 10, -4 }, { -4076, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03531D2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1207986, 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 { 4062, 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 { "10119406 146 14457010143651175095", "10165383 225 17689740952420311285", "10366900 7 17749664173220719395", "104564 63 18127126364785892892", "10688039 33 18337685104994803938", "11640471 11 16773230833211755845", "12156800 1 17337360347729867148", "12236239 1 16486973964515725511", "12422481 6 17975381885091166608", "12596602 18 14490484066767498711", "12633257 1 18260271880138964921", "12655364 131 16696626802265893488", "12788726 201 18123737665685904792", "128993 33 17690845987471001521", "13402501 40 18335695010128084085", "13583140 156 18187640319251254115", "13726171 33 17895203168878348172", "14251757 17 18187360995936516192", "14363568 33 18193289713200413636", "150020 26 18265622154689793296", "15081414 286 18342738542236087640", "151778 21 18049736405293401761", "17138139 8 17047349776280152548", "17357779 13 18271520884713010716", "17921350 177 18115289181214320784", "20554085 129 17242431851936917573", "21033648 29 18337380578464521831", "21133410 62 17614564732076425213", "21641784 216 18194428640301910260", "21792961 116 18261965038253022262", "23559900 14 17676776478226807783", "24893992 56 17970895680323879565", "3027735 51 17911515390106376286", "3524813 1 18186800270929011831", "46194498 28 17969511574470211948", "469060 322 17460900409232865164", "5081480 168 18272105906456030340", "508706 21 18113606894549284439", "5252454 2 17836093633731630349", "6287921 2 17538577894899705265", "6823239 73 17968098654773252000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 92, 10, -1 }, { 399, 10, -2 }, { 234, 10, -2 }, { 44, 10, -2 }, { 324, 10, -2 }, { -34, 10, -2 }, { -409, 10, -2 }, { -24, 10, -2 }, { -201, 10, -2 }, { -12, 10, -2 }, { 199, 10, -2 }, { 11, 10, -2 }, { 308, 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 { 1253726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3059, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 49, 38, 58, 4, 26, 33, 25, 36, 45, 59, 57, 34, 17, 56, 55, 30, 29, 43, 48, 28, 31, 37, 35, 44, 47, 46, 3, 32, 21, 41, 39, 54, 50, 7, 6, 20, 53, 51, 40, 2, 8, 52, 23, 60, 14, 27, 61, 22, 16, 5, 9, 15, 19, 13, 12, 42, 11, 10, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.12", "11 -0.14", "12 0.62", "13 0.62", "14 -0.15", "15 -0.15", "16 0.1", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.37", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "6 0.03", "7 0.12", "8 -0.01", "9 0.1" } }, { 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 { 5, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 donor", "6 16 25 26 27 28 29 rings", "6 3 6 7 8 11 12 rings", "6 6 7 14 15 19 20 rings", "6 9 10 18 21 23 24 rings" } } }, count { heavy-atom 29, 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 2 } } }