PC-Compounds ::= { { id { id cid 53383160 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 10, 11, 19, 30, 7, 8, 11, 10, 18, 36, 12, 13, 9, 10, 34, 12, 14, 15, 16, 13, 17, 19, 20, 35, 22, 37, 23, 38, 21, 39, 24, 40, 41, 26, 21, 42, 43, 25, 44, 25, 45, 27, 28, 46, 29, 47, 31, 48, 32, 49, 30, 50, 51, 33, 52, 33, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 34, 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, 53, 54 }, conformers { { x { { -6829, 10, -4 }, { 15801, 10, -4 }, { 24805, 10, -4 }, { 5791, 10, -4 }, { -21816, 10, -4 }, { 1438, 10, -3 }, { 1388, 10, -4 }, { 3529, 10, -4 }, { 12878, 10, -4 }, { -9259, 10, -4 }, { 12547, 10, -4 }, { 8074, 10, -4 }, { 16368, 10, -4 }, { -293, 10, -3 }, { 25708, 10, -4 }, { 10652, 10, -4 }, { 6148, 10, -4 }, { -3373, 10, -3 }, { 22669, 10, -4 }, { -4798, 10, -4 }, { -248, 10, -4 }, { 36314, 10, -4 }, { 21257, 10, -4 }, { -40666, 10, -4 }, { 34088, 10, -4 }, { 2705, 10, -3 }, { -37351, 10, -4 }, { -50424, 10, -4 }, { 32213, 10, -4 }, { 30615, 10, -4 }, { -43797, 10, -4 }, { -5687, 10, -3 }, { -53557, 10, -4 }, { -287, 10, -3 }, { -6878, 10, -4 }, { -22951, 10, -4 }, { 27796, 10, -4 }, { 76, 10, -3 }, { 9627, 10, -4 }, { -40356, 10, -4 }, { -31093, 10, -4 }, { -9824, 10, -4 }, { -1695, 10, -4 }, { 46294, 10, -4 }, { 19519, 10, -4 }, { 4234, 10, -3 }, { 26615, 10, -4 }, { -29787, 10, -4 }, { -5308, 10, -3 }, { 36555, 10, -4 }, { 32968, 10, -4 }, { -41219, 10, -4 }, { -64466, 10, -4 }, { -58575, 10, -4 } }, y { { 12525, 10, -4 }, { 384, 10, -4 }, { -21432, 10, -4 }, { 3261, 10, -4 }, { 19723, 10, -4 }, { -23063, 10, -4 }, { 16882, 10, -4 }, { -2372, 10, -4 }, { 25869, 10, -4 }, { 16194, 10, -4 }, { -3895, 10, -4 }, { -15381, 10, -4 }, { -18125, 10, -4 }, { 4661, 10, -4 }, { 23318, 10, -4 }, { 36719, 10, -4 }, { -21159, 10, -4 }, { 19488, 10, -4 }, { -26746, 10, -4 }, { -1192, 10, -4 }, { -14103, 10, -4 }, { 31617, 10, -4 }, { 45019, 10, -4 }, { 6184, 10, -4 }, { 42466, 10, -4 }, { -39778, 10, -4 }, { -3799, 10, -4 }, { 3809, 10, -4 }, { -42654, 10, -4 }, { -31176, 10, -4 }, { -16159, 10, -4 }, { -855, 10, -3 }, { -18534, 10, -4 }, { 21972, 10, -4 }, { 14688, 10, -4 }, { 22329, 10, -4 }, { 15142, 10, -4 }, { 39126, 10, -4 }, { -31276, 10, -4 }, { 2744, 10, -3 }, { 21985, 10, -4 }, { 4339, 10, -4 }, { -18684, 10, -4 }, { 29671, 10, -4 }, { 53499, 10, -4 }, { 48944, 10, -4 }, { -46428, 10, -4 }, { -2084, 10, -4 }, { 11499, 10, -4 }, { -51931, 10, -4 }, { -28468, 10, -4 }, { -23932, 10, -4 }, { -10403, 10, -4 }, { -28157, 10, -4 } }, z { { -1813, 10, -3 }, { -1384, 10, -3 }, { -21908, 10, -4 }, { 7024, 10, -4 }, { -1909, 10, -4 }, { 12479, 10, -4 }, { 4231, 10, -4 }, { 1988, 10, -3 }, { 292, 10, -4 }, { -665, 10, -3 }, { -2828, 10, -4 }, { 2231, 10, -3 }, { 679, 10, -4 }, { 30177, 10, -4 }, { 5132, 10, -4 }, { -8185, 10, -4 }, { 34943, 10, -4 }, { -10085, 10, -4 }, { -9584, 10, -4 }, { 42713, 10, -4 }, { 45106, 10, -4 }, { 1495, 10, -4 }, { -11823, 10, -4 }, { -9528, 10, -4 }, { -6982, 10, -4 }, { -9114, 10, -4 }, { -18688, 10, -4 }, { 15, 10, -3 }, { -21974, 10, -4 }, { -29388, 10, -4 }, { -18171, 10, -4 }, { 668, 10, -4 }, { -8493, 10, -4 }, { 12836, 10, -4 }, { 29233, 10, -4 }, { 7841, 10, -4 }, { 11969, 10, -4 }, { -11967, 10, -4 }, { 36903, 10, -4 }, { -6483, 10, -4 }, { -2043, 10, -3 }, { 50596, 10, -4 }, { 54844, 10, -4 }, { 5314, 10, -4 }, { -18382, 10, -4 }, { -9793, 10, -4 }, { -606, 10, -4 }, { -26297, 10, -4 }, { 7355, 10, -4 }, { -25412, 10, -4 }, { -39576, 10, -4 }, { -25304, 10, -4 }, { 8207, 10, -4 }, { -8089, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 961441, 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 { 50809, 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 14567534525590289417", "11093857 51 17769909583791385319", "11112662 9 17897432020190815393", "11421498 54 17988084521077161297", "11488393 25 18410862091710836178", "11763715 3 17537145953035555754", "11991303 11 16735508861321787252", "12058002 1 18342178856141171410", "12156800 1 16228318423725774699", "12166972 35 11239453652522379709", "12788726 201 17107915223260132081", "1361 2 18341614854390097876", "13636023 51 17483930732617324326", "14856354 85 14834402422223584750", "150020 26 17703784791773729271", "15484559 13 17534331538497619861", "15775530 1 17754489989863360792", "17909252 39 18341060665367989973", "17974551 9 16413204340958164329", "17980427 26 17408582476334562696", "20028762 73 18268704102978266556", "20567600 347 18116425023949666317", "20600515 1 17689682317632463425", "20602899 9 17769669920421611660", "20771845 140 17985251109507822075", "21716022 299 17560816432452263110", "23559900 14 18128802080968663861", "25222932 49 17535163856321391507", "3383291 50 18197490930483130340", "3552219 110 17274268228130806862", "376196 1 18044927115869687437", "469060 322 17696777479019820374", "497634 4 16410979947742576310", "5080951 261 13927180856602593859", "5265222 85 15383273948994081123", "550186 7 17175469702970124491", "563151 248 17690240075413529880", "59444896 2 17200833027067932722", "6669772 16 17678442272497106496", "86090 222 17096666477333066619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64657, 10, -2 }, { 815, 10, -2 }, { 586, 10, -2 }, { 397, 10, -2 }, { 1508, 10, -2 }, { 5, 10, -1 }, { -575, 10, -2 }, { -49, 10, -2 }, { 597, 10, -2 }, { -954, 10, -2 }, { 419, 10, -2 }, { -88, 10, -2 }, { -373, 10, -2 }, { 135, 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 { 1438042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3406, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 39, 54, 38, 15, 72, 58, 62, 10, 51, 61, 19, 69, 70, 12, 24, 49, 63, 56, 44, 48, 11, 33, 8, 65, 28, 40, 6, 64, 73, 5, 46, 53, 47, 52, 7, 31, 71, 60, 16, 34, 68, 27, 55, 57, 25, 50, 14, 23, 2, 42, 67, 43, 29, 18, 45, 17, 21, 32, 66, 20, 37, 36, 9, 30, 22, 41, 4, 26, 35, 3, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.57", "10 0.57", "11 0.63", "12 0.18", "13 0.53", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.44", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "31 -0.15", "32 -0.15", "33 -0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.63", "7 0.5", "8 0.12", "9 -0.14" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 3 19 26 29 30 rings", "6 24 27 28 31 32 33 rings", "6 4 6 8 11 12 13 rings", "6 8 12 14 17 20 21 rings", "6 9 15 16 22 23 25 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }