PC-Compounds ::= { { id { id cid 443600 }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27 }, aid2 { 15, 53, 14, 18, 26, 8, 62, 9, 11, 14, 13, 18, 39, 26, 61, 10, 15, 28, 12, 29, 30, 12, 31, 32, 33, 34, 14, 16, 35, 36, 37, 20, 21, 38, 18, 19, 23, 40, 22, 41, 42, 43, 44, 45, 46, 47, 48, 24, 49, 50, 26, 51, 52, 25, 54, 55, 27, 56, 57, 58, 59, 60 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 16, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 18, top 23, bottom 19, below 40, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 45427, 10, -4 }, { 19726, 10, -4 }, { -6184, 10, -4 }, { -365, 10, -2 }, { -36259, 10, -4 }, { 34014, 10, -4 }, { -74, 10, -3 }, { -26843, 10, -4 }, { 44983, 10, -4 }, { 53881, 10, -4 }, { 37153, 10, -4 }, { 51891, 10, -4 }, { 11437, 10, -4 }, { 22008, 10, -4 }, { 52433, 10, -4 }, { 11563, 10, -4 }, { -21135, 10, -4 }, { -8668, 10, -4 }, { -30342, 10, -4 }, { 9231, 10, -4 }, { 894, 10, -4 }, { -34992, 10, -4 }, { -17175, 10, -4 }, { -43495, 10, -4 }, { -48239, 10, -4 }, { -27986, 10, -4 }, { -56085, 10, -4 }, { 40842, 10, -4 }, { 64377, 10, -4 }, { 50148, 10, -4 }, { 30994, 10, -4 }, { 35052, 10, -4 }, { 5447, 10, -3 }, { 58079, 10, -4 }, { 12581, 10, -4 }, { 62473, 10, -4 }, { 53254, 10, -4 }, { 21372, 10, -4 }, { -3166, 10, -4 }, { -26596, 10, -4 }, { -25296, 10, -4 }, { -39218, 10, -4 }, { -447, 10, -4 }, { 17116, 10, -4 }, { 9355, 10, -4 }, { -9214, 10, -4 }, { 192, 10, -3 }, { 1918, 10, -4 }, { -40855, 10, -4 }, { -26411, 10, -4 }, { -8053, 10, -4 }, { -14727, 10, -4 }, { 50341, 10, -4 }, { -37648, 10, -4 }, { -52226, 10, -4 }, { -5448, 10, -3 }, { -39556, 10, -4 }, { -49984, 10, -4 }, { -59223, 10, -4 }, { -65045, 10, -4 }, { -19265, 10, -4 }, { -42838, 10, -4 } }, y { { 6962, 10, -4 }, { 5062, 10, -4 }, { 1144, 10, -4 }, { 32648, 10, -4 }, { 51779, 10, -4 }, { -809, 10, -4 }, { -2985, 10, -4 }, { 41403, 10, -4 }, { 8114, 10, -4 }, { 8474, 10, -4 }, { -811, 10, -3 }, { -5325, 10, -4 }, { -10231, 10, -4 }, { -1254, 10, -4 }, { 2871, 10, -4 }, { -24267, 10, -4 }, { 9339, 10, -4 }, { 2186, 10, -4 }, { -553, 10, -4 }, { -23642, 10, -4 }, { -33241, 10, -4 }, { -12576, 10, -4 }, { 21629, 10, -4 }, { -22124, 10, -4 }, { -34457, 10, -4 }, { 32277, 10, -4 }, { -44313, 10, -4 }, { 18044, 10, -4 }, { 10717, 10, -4 }, { 16087, 10, -4 }, { -3992, 10, -4 }, { -18779, 10, -4 }, { -5679, 10, -4 }, { -12684, 10, -4 }, { -11073, 10, -4 }, { 7195, 10, -4 }, { -8049, 10, -4 }, { -28865, 10, -4 }, { -1057, 10, -4 }, { 1283, 10, -3 }, { -4214, 10, -4 }, { 4879, 10, -4 }, { -19246, 10, -4 }, { -1807, 10, -3 }, { -3377, 10, -3 }, { -29888, 10, -4 }, { -33415, 10, -4 }, { -43535, 10, -4 }, { -9024, 10, -4 }, { -18016, 10, -4 }, { 26197, 10, -4 }, { 1872, 10, -3 }, { 3569, 10, -4 }, { -25405, 10, -4 }, { -16751, 10, -4 }, { -31276, 10, -4 }, { -39635, 10, -4 }, { -48016, 10, -4 }, { -52895, 10, -4 }, { -39599, 10, -4 }, { 42054, 10, -4 }, { 48116, 10, -4 } }, z { { -24362, 10, -4 }, { -13917, 10, -4 }, { 2173, 10, -3 }, { -13471, 10, -4 }, { 5605, 10, -4 }, { 3314, 10, -4 }, { -407, 10, -4 }, { 5586, 10, -4 }, { -504, 10, -4 }, { 11947, 10, -4 }, { 1557, 10, -3 }, { 18107, 10, -4 }, { 2336, 10, -4 }, { -3586, 10, -4 }, { -12765, 10, -4 }, { -3915, 10, -4 }, { 4438, 10, -4 }, { 9732, 10, -4 }, { -3035, 10, -4 }, { -19052, 10, -4 }, { 2454, 10, -4 }, { 5281, 10, -4 }, { -3899, 10, -4 }, { -3158, 10, -4 }, { 4558, 10, -4 }, { -4626, 10, -4 }, { -3962, 10, -4 }, { -263, 10, -3 }, { 9843, 10, -4 }, { 18914, 10, -4 }, { 2364, 10, -3 }, { 14487, 10, -4 }, { 28727, 10, -4 }, { 12837, 10, -4 }, { 13164, 10, -4 }, { -13354, 10, -4 }, { -12761, 10, -4 }, { -22, 10, -2 }, { -10077, 10, -4 }, { 13312, 10, -4 }, { -12065, 10, -4 }, { -6515, 10, -4 }, { -21653, 10, -4 }, { -24188, 10, -4 }, { -23251, 10, -4 }, { -2, 10, -3 }, { 13353, 10, -4 }, { -115, 10, -3 }, { 1384, 10, -3 }, { 9337, 10, -4 }, { 165, 10, -4 }, { -1419, 10, -3 }, { -32035, 10, -4 }, { -11844, 10, -4 }, { -7062, 10, -4 }, { 12993, 10, -4 }, { 8808, 10, -4 }, { -12261, 10, -4 }, { 2061, 10, -4 }, { -812, 10, -3 }, { 12285, 10, -4 }, { 11755, 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 "0006C4D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482406, 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 { 60912, 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 { "10670039 82 18337122232561797638", "11056379 131 18410580578163815839", "12107183 9 17756692054224596194", "12403259 415 18202285771583814720", "12403260 363 18260263079534787928", "12633257 1 16950565416296141624", "12788726 201 18261395606259936754", "12930653 34 18339636733459616759", "13955234 65 16970555414116145785", "14178342 30 18263363598955607957", "14294032 229 18339658749905250265", "15163728 17 18192163611482517932", "17349148 13 17822295712169928218", "17980427 23 17748833990433614484", "21033648 29 18129079200885596408", "21796203 349 17685810156145359355", "22393880 68 18269563732393332686", "23402539 116 18187357770611431187", "23557571 272 18200320917897222725", "23558518 356 18189057512435119363", "23559900 14 17910386187364668194", "283562 15 18335701667538486771", "439807 62 17461438316040131619", "469060 322 18340782536598292043", "633830 44 16845580768862769392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51136, 10, -2 }, { 122, 10, -1 }, { 539, 10, -2 }, { 163, 10, -2 }, { 451, 10, -2 }, { 513, 10, -2 }, { -25, 10, -2 }, { -477, 10, -2 }, { 48, 10, -2 }, { -1283, 10, -2 }, { -31, 10, -2 }, { 217, 10, -2 }, { -8, 10, -2 }, { -22, 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 { 1004321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 59, 20, 13, 11, 25, 68, 23, 58, 45, 57, 66, 46, 47, 24, 35, 60, 6, 72, 44, 31, 51, 67, 29, 43, 52, 15, 49, 61, 50, 41, 71, 10, 32, 9, 37, 65, 38, 56, 18, 62, 19, 7, 63, 55, 8, 40, 53, 36, 22, 5, 34, 14, 73, 69, 12, 17, 27, 26, 54, 42, 33, 30, 28, 48, 39, 64, 4, 70, 16, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.3", "13 0.36", "14 0.57", "15 0.28", "17 0.06", "18 0.57", "2 -0.57", "23 0.06", "26 0.57", "3 -0.57", "39 0.37", "4 -0.57", "5 -0.44", "53 0.4", "6 -0.66", "61 0.37", "62 0.4", "7 -0.73", "8 -0.39", "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 { 15, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "3 16 20 21 hydrophobe", "3 17 19 23 hydrophobe", "3 22 24 25 hydrophobe", "5 6 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }