PC-Compounds ::= { { id { id cid 20485805 }, 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 }, element { cl, o, o, 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, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 19, 40, 19, 5, 6, 10, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 9, 27, 28, 29, 30, 11, 31, 32, 12, 13, 15, 16, 33, 15, 16, 17, 34, 35, 18, 19, 36, 37, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 14, top 18, bottom 19, below 36, 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 }, conformers { { x { { 2482, 10, -4 }, { -53385, 10, -4 }, { -32388, 10, -4 }, { 27868, 10, -4 }, { 29951, 10, -4 }, { 4133, 10, -3 }, { 39155, 10, -4 }, { 50513, 10, -4 }, { 5249, 10, -3 }, { 19074, 10, -4 }, { 4529, 10, -4 }, { -3669, 10, -4 }, { -72, 10, -3 }, { -22366, 10, -4 }, { -17117, 10, -4 }, { -14168, 10, -4 }, { -36749, 10, -4 }, { -46513, 10, -4 }, { -40319, 10, -4 }, { 22953, 10, -4 }, { 20441, 10, -4 }, { 34235, 10, -4 }, { 46306, 10, -4 }, { 39714, 10, -4 }, { 40918, 10, -4 }, { 3422, 10, -3 }, { 46235, 10, -4 }, { 60227, 10, -4 }, { 58559, 10, -4 }, { 58068, 10, -4 }, { 22142, 10, -4 }, { 20562, 10, -4 }, { 5479, 10, -4 }, { -23479, 10, -4 }, { -181, 10, -2 }, { -38825, 10, -4 }, { -44056, 10, -4 }, { -56842, 10, -4 }, { -4619, 10, -3 }, { -55476, 10, -4 } }, y { { 23744, 10, -4 }, { -14419, 10, -4 }, { -13527, 10, -4 }, { 246, 10, -3 }, { -1031, 10, -3 }, { 8844, 10, -4 }, { -20191, 10, -4 }, { -1069, 10, -4 }, { -13784, 10, -4 }, { 12398, 10, -4 }, { 8665, 10, -4 }, { 13366, 10, -4 }, { 283, 10, -4 }, { 1303, 10, -4 }, { 9682, 10, -4 }, { -3397, 10, -4 }, { -2623, 10, -4 }, { 9272, 10, -4 }, { -10694, 10, -4 }, { -354, 10, -4 }, { -15398, 10, -4 }, { -7828, 10, -4 }, { 12526, 10, -4 }, { 17528, 10, -4 }, { -28887, 10, -4 }, { -2388, 10, -3 }, { -3647, 10, -4 }, { 3629, 10, -4 }, { -20927, 10, -4 }, { -11402, 10, -4 }, { 12982, 10, -4 }, { 226, 10, -2 }, { -3376, 10, -4 }, { 13378, 10, -4 }, { -9908, 10, -4 }, { -9325, 10, -4 }, { 15575, 10, -4 }, { 5842, 10, -4 }, { 15543, 10, -4 }, { -19525, 10, -4 } }, z { { -16036, 10, -4 }, { -7653, 10, -4 }, { -16135, 10, -4 }, { -178, 10, -4 }, { 8075, 10, -4 }, { -3858, 10, -4 }, { 946, 10, -4 }, { -10968, 10, -4 }, { -2774, 10, -4 }, { 7389, 10, -4 }, { 6565, 10, -4 }, { -3693, 10, -4 }, { 16403, 10, -4 }, { 5723, 10, -4 }, { -4115, 10, -4 }, { 15982, 10, -4 }, { 5283, 10, -4 }, { 6293, 10, -4 }, { -7249, 10, -4 }, { -9599, 10, -4 }, { 991, 10, -3 }, { 17869, 10, -4 }, { 5205, 10, -4 }, { -10357, 10, -4 }, { 7379, 10, -4 }, { -8131, 10, -4 }, { -20735, 10, -4 }, { -12879, 10, -4 }, { -8452, 10, -4 }, { 6366, 10, -4 }, { 17924, 10, -4 }, { 3663, 10, -4 }, { 24546, 10, -4 }, { -12126, 10, -4 }, { 23745, 10, -4 }, { 13739, 10, -4 }, { 14911, 10, -4 }, { 7526, 10, -4 }, { -2687, 10, -4 }, { -15764, 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 "013896AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 363357, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30505, 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 { "10498660 4 14996280305996367846", "11046707 91 18060700593637802635", "11132069 177 13254793538355551889", "11796584 16 17775289356757337935", "12251169 10 12895062995286964424", "12553582 1 17967248693535349841", "12596602 18 16988841687938494442", "12633257 1 15769219504565471255", "12644460 14 15122938655427152618", "12670546 177 17096085917112079391", "12892183 10 15195294071298243978", "12969540 114 16950279632802516979", "13140716 1 13182444642766735945", "13167823 11 18130787884165892891", "13288520 33 18060139851582323563", "13533116 47 18128532859375028801", "13583140 156 16414906444665451880", "13675066 3 15195567887942246584", "14178000 29 18408603694753635317", "14178342 30 14404088845229606051", "14251757 17 15791724217872293918", "14341114 176 13183021809415445450", "14576447 43 18412827971895001674", "14911166 2 17385720339742751969", "15163728 17 14201949048364247383", "15848702 151 18335982047171929589", "17349148 13 15410897387930168449", "17357779 13 17821445763874937140", "17834072 33 18202286922366070256", "17959699 21 14562820988330073254", "1813 80 18334010601090151637", "18186145 218 16805042938581885673", "19141452 34 18342177739544241961", "193927 3 17846506966576728070", "19489759 90 16128095547116326065", "19784866 240 18060144240532562895", "200 152 18410860941007630696", "20281475 54 18342454811921095984", "20374829 77 18334573508241261634", "20645477 70 18187370951965925866", "20871999 31 17458344108938159468", "21069387 34 18338519745878691811", "21637258 2 17846489340078197167", "221357 26 17748818636125802853", "22950370 63 18413392029163819949", "23227448 37 14924808837518622774", "23379529 103 17975136749442460747", "23402539 116 18040436555709721436", "235170 7 16588020182488099006", "23557571 272 17967820388627793668", "23559900 14 17632287999461250000", "26918003 58 16845573088939010976", "2748010 2 16808144790128694649", "2838139 119 12901815151537711951", "2871803 45 17967817120231248402", "3004659 81 18343586226935309126", "3286 77 18131346410603868408", "3472631 163 14129068044845370102", "351380 3 18131070445690637062", "4028521 119 16081090372519112994", "4072396 5 14908186348021351369", "4259306 186 18408882923647033838", "4325135 7 18272930562194945804", "46194498 28 17459746119787199831", "463206 1 18410575055037028546", "465052 167 17632300115558638943", "474 4 8935000377933268718", "5104073 3 17060340772945410475", "559249 180 18060419080375846319", "58807428 26 12679463088295317932", "633830 44 17749107781629319209", "6913067 236 18261943138056075888", "76465 3 18343860009266831530", "7970288 3 17630901404500354734", "960060 61 18333454252880876038", "9709674 26 18041852688490598890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38114, 10, -2 }, { 1115, 10, -2 }, { 191, 10, -2 }, { 142, 10, -2 }, { 134, 10, -2 }, { 45, 10, -2 }, { -3, 10, -2 }, { -523, 10, -2 }, { -344, 10, -2 }, { 65, 10, -2 }, { -66, 10, -2 }, { -76, 10, -2 }, { -9, 10, -2 }, { -69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 781452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2206, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 45, 39, 34, 27, 48, 24, 40, 44, 17, 33, 9, 25, 47, 42, 31, 30, 38, 41, 26, 11, 46, 13, 7, 15, 16, 23, 28, 37, 2, 5, 32, 3, 29, 12, 14, 20, 36, 35, 6, 18, 22, 21, 4, 8, 19, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "10 0.14", "11 -0.14", "12 0.18", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.2", "19 0.66", "2 -0.65", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "40 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 52, 10, -1 } }, { 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 { "6", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 19 anion", "6 11 12 13 14 15 16 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, 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 1 } } }