PC-Compounds ::= { { id { id cid 55984066 }, 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 }, element { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 18, 21, 14, 17, 9, 14, 28, 10, 17, 31, 20, 27, 10, 11, 12, 15, 29, 16, 30, 14, 18, 19, 16, 32, 20, 22, 21, 33, 24, 23, 23, 34, 35, 25, 36, 26, 37, 27, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { -1802, 10, -4 }, { -11886, 10, -4 }, { -61483, 10, -4 }, { -3057, 10, -3 }, { 4169, 10, -3 }, { -9652, 10, -4 }, { 18482, 10, -4 }, { 23466, 10, -4 }, { -602, 10, -4 }, { 13171, 10, -4 }, { -5662, 10, -4 }, { 21883, 10, -4 }, { -30294, 10, -4 }, { -23663, 10, -4 }, { 3051, 10, -4 }, { 16824, 10, -4 }, { 31959, 10, -4 }, { -2404, 10, -3 }, { -42942, 10, -4 }, { 34474, 10, -4 }, { -49336, 10, -4 }, { -30432, 10, -4 }, { -43079, 10, -4 }, { 47447, 10, -4 }, { 49238, 10, -4 }, { 38157, 10, -4 }, { 25599, 10, -4 }, { -5369, 10, -4 }, { -16143, 10, -4 }, { 32644, 10, -4 }, { 11848, 10, -4 }, { 23591, 10, -4 }, { -47974, 10, -4 }, { -25558, 10, -4 }, { -4806, 10, -3 }, { 56109, 10, -4 }, { 59248, 10, -4 }, { 39314, 10, -4 }, { 16633, 10, -4 } }, y { { 56102, 10, -4 }, { -13657, 10, -4 }, { -18832, 10, -4 }, { 1947, 10, -3 }, { 8413, 10, -4 }, { 8847, 10, -4 }, { 4703, 10, -4 }, { -2154, 10, -3 }, { 19739, 10, -4 }, { 17631, 10, -4 }, { 32733, 10, -4 }, { 28518, 10, -4 }, { -3791, 10, -4 }, { 9152, 10, -4 }, { 4362, 10, -3 }, { 41513, 10, -4 }, { 949, 10, -4 }, { -1484, 10, -3 }, { -514, 10, -3 }, { -13701, 10, -4 }, { -17537, 10, -4 }, { -27238, 10, -4 }, { -28586, 10, -4 }, { -18556, 10, -4 }, { -32345, 10, -4 }, { -40738, 10, -4 }, { -3489, 10, -3 }, { -328, 10, -4 }, { 35261, 10, -4 }, { 27812, 10, -4 }, { -2964, 10, -4 }, { 50004, 10, -4 }, { 3326, 10, -4 }, { -35838, 10, -4 }, { -38236, 10, -4 }, { -12035, 10, -4 }, { -36545, 10, -4 }, { -51515, 10, -4 }, { -40994, 10, -4 } }, z { { 407, 10, -4 }, { 12298, 10, -4 }, { -10174, 10, -4 }, { 988, 10, -4 }, { -126, 10, -3 }, { 551, 10, -4 }, { -817, 10, -4 }, { -817, 10, -4 }, { 169, 10, -4 }, { -497, 10, -4 }, { 479, 10, -4 }, { -856, 10, -4 }, { 99, 10, -3 }, { 928, 10, -4 }, { 121, 10, -4 }, { -546, 10, -4 }, { -1169, 10, -4 }, { 6766, 10, -4 }, { -4735, 10, -4 }, { -1162, 10, -4 }, { -4681, 10, -4 }, { 6818, 10, -4 }, { 1095, 10, -4 }, { -1494, 10, -4 }, { -1472, 10, -4 }, { -1124, 10, -4 }, { -806, 10, -4 }, { 214, 10, -4 }, { 105, 10, -3 }, { -1438, 10, -4 }, { -663, 10, -4 }, { -84, 10, -3 }, { -9332, 10, -4 }, { 11315, 10, -4 }, { 1134, 10, -4 }, { -177, 10, -3 }, { -1727, 10, -4 }, { -11, 10, -2 }, { -525, 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 "03563FC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819232, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 18410856525301832334", "10483366 6 17904750086935427709", "10622 236 17701238456035454383", "10693767 8 18055614343913313831", "10940486 97 17614017196690726622", "1100329 8 18266463105550798753", "11014199 57 18338804399147279042", "11719270 70 18050841423359609616", "12107183 9 18270696272920923841", "12293681 25 18120903231635691108", "12553582 1 18337690636717593408", "12788726 201 17976846206280549326", "12969540 37 18336826489387653436", "13533116 47 18269837691651723171", "1361 2 18195522820883721651", "13631057 29 18340773633626933006", "138480 1 18410577326857605506", "13911987 19 17973466552893961788", "13955234 65 18053947539444453041", "14659021 117 18192144898378665874", "14844126 61 17831022329943263258", "14863182 85 18120939670639428836", "14866123 147 17979919311379241361", "15320467 1 18194685005987801646", "15352361 1 18410575054757174062", "15400415 2 17474106983324752805", "15927050 60 17185877736791741892", "17492 89 18339360893944468843", "19930381 70 18265895950460293795", "20028762 73 17767967902360020838", "20645477 70 18118959445817771761", "20775438 99 17834347438006309357", "20775530 9 18336268946571191282", "21133410 171 17467583232333462179", "21133410 32 16156000168814243474", "21133410 58 18339344362879812527", "21478907 32 18338517422006141457", "22849339 104 17477504005822843830", "23559900 14 18193269926317450233", "23569914 152 17979599435770266975", "3421961 26 18340484572846408088", "3882209 13 17830978413597654394", "4015057 19 18336822083099503471", "4017518 198 16752689357776897294", "4280585 95 18263353708089316450", "4403749 210 17185019017535261377", "4616759 239 17482249532901333482", "46194498 28 17604144951666219717", "463206 1 18335148582740316131", "5309563 4 18412544297409953446", "56633871 153 18197789808176064873", "613672 6 18266156405724639410", "6433294 58 18194404613331773967", "6443956 14 18336548321218840148", "653340 110 18122616155478563554", "9709674 26 18335985380151005939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50714, 10, -2 }, { 1044, 10, -2 }, { 708, 10, -2 }, { 72, 10, -2 }, { 382, 10, -2 }, { 662, 10, -2 }, { -3, 10, -2 }, { -1422, 10, -2 }, { 18, 10, -1 }, { -351, 10, -2 }, { -4, 10, -2 }, { 39, 10, -2 }, { -23, 10, -2 }, { -1, 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 { 1114759, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2711, 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, 76, 53, 55, 73, 10, 67, 59, 3, 65, 6, 80, 40, 82, 4, 58, 83, 68, 2, 62, 70, 23, 77, 13, 81, 34, 71, 5, 75, 44, 79, 21, 8, 20, 60, 27, 64, 38, 51, 54, 66, 50, 9, 52, 46, 41, 78, 48, 37, 56, 16, 22, 72, 57, 45, 28, 84, 61, 74, 43, 69, 63, 29, 18, 33, 42, 31, 15, 19, 14, 7, 49, 30, 24, 11, 36, 35, 25, 47, 26, 12, 32, 39, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.12", "11 -0.15", "12 -0.15", "13 0.09", "14 0.54", "15 0.19", "16 -0.15", "17 0.54", "18 0.19", "19 -0.15", "2 -0.19", "20 0.4", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.37", "29 0.15", "3 -0.19", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.57", "6 -0.55", "7 -0.55", "8 -0.62", "9 0.12" } }, { 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 { 6, 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 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 13 18 19 21 22 23 rings", "6 8 20 24 25 26 27 rings", "6 9 10 11 12 15 16 rings" } } }, count { heavy-atom 27, 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 4 } } }