PC-Compounds ::= { { id { id cid 231714 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30, 30, 30, 31, 32, 32, 32 }, aid2 { 8, 24, 20, 29, 24, 27, 31, 29, 31, 8, 9, 10, 13, 11, 12, 11, 14, 12, 16, 15, 17, 18, 19, 21, 33, 20, 34, 22, 35, 23, 36, 25, 37, 26, 38, 21, 39, 23, 40, 41, 28, 27, 42, 27, 43, 44, 45, 46, 30, 47, 48, 49, 32, 50, 51, 52 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 11, below 12, parity any, 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 }, conformers { { x { { 68, 10, -4 }, { -4207, 10, -3 }, { -16263, 10, -4 }, { 56053, 10, -4 }, { -5557, 10, -3 }, { 52059, 10, -4 }, { 768, 10, -4 }, { -7156, 10, -4 }, { -9254, 10, -4 }, { -301, 10, -3 }, { -16114, 10, -4 }, { -9873, 10, -4 }, { 15426, 10, -4 }, { -13025, 10, -4 }, { -27132, 10, -4 }, { -1916, 10, -4 }, { -16036, 10, -4 }, { 24861, 10, -4 }, { 20271, 10, -4 }, { -312, 10, -2 }, { -24199, 10, -4 }, { -8087, 10, -4 }, { -15096, 10, -4 }, { -5702, 10, -4 }, { 38387, 10, -4 }, { 33796, 10, -4 }, { 42856, 10, -4 }, { 2921, 10, -4 }, { -54214, 10, -4 }, { -65515, 10, -4 }, { 59647, 10, -4 }, { 74319, 10, -4 }, { -7804, 10, -4 }, { -32418, 10, -4 }, { 3488, 10, -4 }, { -21566, 10, -4 }, { 21701, 10, -4 }, { 13679, 10, -4 }, { -27519, 10, -4 }, { -7493, 10, -4 }, { -19846, 10, -4 }, { 45397, 10, -4 }, { 37224, 10, -4 }, { -1689, 10, -4 }, { 12765, 10, -4 }, { 3826, 10, -4 }, { -66101, 10, -4 }, { -74926, 10, -4 }, { -64014, 10, -4 }, { 76633, 10, -4 }, { 7701, 10, -3 }, { 80055, 10, -4 } }, y { { 9908, 10, -4 }, { -27664, 10, -4 }, { 23583, 10, -4 }, { -9298, 10, -4 }, { -13988, 10, -4 }, { -22112, 10, -4 }, { 4601, 10, -4 }, { 9254, 10, -4 }, { -6544, 10, -4 }, { 17937, 10, -4 }, { -2516, 10, -4 }, { 21964, 10, -4 }, { 917, 10, -4 }, { -17585, 10, -4 }, { -9303, 10, -4 }, { 25941, 10, -4 }, { 3423, 10, -3 }, { 8762, 10, -4 }, { -10521, 10, -4 }, { -20565, 10, -4 }, { -24676, 10, -4 }, { 38465, 10, -4 }, { 4258, 10, -3 }, { 17462, 10, -4 }, { 5362, 10, -4 }, { -13923, 10, -4 }, { -5981, 10, -4 }, { 17235, 10, -4 }, { -23268, 10, -4 }, { -31678, 10, -4 }, { -17761, 10, -4 }, { -20818, 10, -4 }, { -20661, 10, -4 }, { -602, 10, -3 }, { 22701, 10, -4 }, { 37458, 10, -4 }, { 1774, 10, -3 }, { -16863, 10, -4 }, { -33438, 10, -4 }, { 45123, 10, -4 }, { 52354, 10, -4 }, { 11611, 10, -4 }, { -22737, 10, -4 }, { 2337, 10, -3 }, { 21379, 10, -4 }, { 6993, 10, -4 }, { -30807, 10, -4 }, { -28137, 10, -4 }, { -42088, 10, -4 }, { -25952, 10, -4 }, { -27362, 10, -4 }, { -11555, 10, -4 } }, z { { -18471, 10, -4 }, { -5171, 10, -4 }, { -27412, 10, -4 }, { 5852, 10, -4 }, { 8195, 10, -4 }, { -13328, 10, -4 }, { 6879, 10, -4 }, { -6135, 10, -4 }, { 7689, 10, -4 }, { 12638, 10, -4 }, { -3583, 10, -4 }, { 137, 10, -3 }, { 6608, 10, -4 }, { 14963, 10, -4 }, { -8228, 10, -4 }, { 23764, 10, -4 }, { 584, 10, -4 }, { -43, 10, -3 }, { 1338, 10, -3 }, { -1029, 10, -4 }, { 10484, 10, -4 }, { 23253, 10, -4 }, { 11746, 10, -4 }, { -28247, 10, -4 }, { -683, 10, -4 }, { 1313, 10, -3 }, { 6098, 10, -4 }, { -40502, 10, -4 }, { 332, 10, -4 }, { -482, 10, -3 }, { -4766, 10, -4 }, { -416, 10, -3 }, { 23936, 10, -4 }, { -17101, 10, -4 }, { 32576, 10, -4 }, { -8134, 10, -4 }, { -5689, 10, -4 }, { 19189, 10, -4 }, { 16001, 10, -4 }, { 31822, 10, -4 }, { 11587, 10, -4 }, { -615, 10, -3 }, { 18482, 10, -4 }, { -48295, 10, -4 }, { -38179, 10, -4 }, { -44205, 10, -4 }, { -15697, 10, -4 }, { -519, 10, -4 }, { -1859, 10, -4 }, { 5204, 10, -4 }, { -12499, 10, -4 }, { -4999, 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 "0003892200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1029785, 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 { 35572, 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 { "10764073 3 16341762499016997547", "107951 10 17483961480262108460", "11115154 58 18336828693243569563", "11578080 2 18190999365818214365", "11763715 3 18267607812787108012", "12082328 90 18129666289167033606", "12156800 1 17983890867664499229", "12516196 113 18271240646180810866", "12760667 363 18411423916441309682", "12788726 201 18411992350856484201", "131258 43 18120400841559140604", "13134695 92 18195526132841024859", "13540713 5 17898001335998154250", "13583140 156 17274250640333980194", "14068700 675 18409169926441859286", "14347332 77 18340487777499101322", "14713325 29 18058168323943555234", "14955137 171 18268433606423644083", "15042514 8 18272093764472766657", "15131766 46 15911051028528161976", "15219462 58 17913462698529941170", "15475509 8 17822285804149881647", "17980427 23 16916516968594026689", "17980427 26 17194023979164639005", "1813 80 17988092208609197539", "18365409 1 18265333894567335525", "20642791 239 16805892908320188522", "21424621 283 11097844194699728959", "21716022 299 17826537722308036278", "21756936 100 17840868478324934872", "23352939 185 17822575000818225532", "23419403 2 18051377907539800077", "244849 19 17981573221886455909", "25222932 49 15395961956907632719", "283562 15 18408885109833185698", "3380486 77 17701275847756455667", "3388396 114 16951434138009080494", "3552219 110 18262252091658630928", "437815 12 18341330080456848259", "463206 1 18267298914355139298", "469060 322 17313681334017352192", "497634 4 18335424522326550020", "5081480 168 17387397146683991527", "54076057 255 15647595853501964343", "57527293 21 16988275499310492172", "59444896 2 17899452802878771941", "59755656 520 17981605962010833088", "6086070 43 18269537473833449571", "70251023 43 18341896324739486506", "77188 2 18271524320376124849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62333, 10, -2 }, { 1164, 10, -2 }, { 47, 10, -1 }, { 254, 10, -2 }, { 1129, 10, -2 }, { 338, 10, -2 }, { -274, 10, -2 }, { -185, 10, -1 }, { -106, 10, -2 }, { -483, 10, -2 }, { 133, 10, -2 }, { -26, 10, -2 }, { 259, 10, -2 }, { 11, 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 { 1395701, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3291, 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, 27, 25, 40, 23, 35, 14, 20, 30, 18, 31, 9, 36, 15, 17, 41, 26, 24, 22, 34, 12, 37, 3, 33, 8, 10, 38, 19, 39, 4, 13, 32, 21, 6, 5, 29, 7, 28, 11, 16, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.41", "10 -0.11", "11 -0.11", "12 -0.11", "13 -0.11", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "27 0.08", "28 0.06", "29 0.66", "3 -0.57", "30 0.06", "31 0.66", "32 0.06", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 0.32", "8 0.47", "9 -0.11" } }, { 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 { 7, 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 { "7", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "6 10 12 16 17 22 23 rings", "6 13 18 19 25 26 27 rings", "6 7 8 9 10 11 12 rings", "6 9 11 14 15 20 21 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }