PC-Compounds ::= { { id { id cid 55374512 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 17, 12, 13, 14, 24, 8, 11, 13, 12, 15, 34, 15, 16, 9, 12, 27, 10, 28, 29, 11, 30, 31, 32, 33, 14, 18, 17, 19, 20, 23, 35, 22, 25, 21, 36, 22, 26, 37, 24, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 27, 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 }, conformers { { x { { 2951, 10, -3 }, { -707, 10, -3 }, { -26356, 10, -4 }, { -55904, 10, -4 }, { -30079, 10, -4 }, { 4753, 10, -4 }, { 2237, 10, -3 }, { -18604, 10, -4 }, { -21187, 10, -4 }, { -29427, 10, -4 }, { -38047, 10, -4 }, { -6406, 10, -4 }, { -3319, 10, -3 }, { -45631, 10, -4 }, { 17972, 10, -4 }, { 35966, 10, -4 }, { 417, 10, -2 }, { -49162, 10, -4 }, { 44212, 10, -4 }, { 55354, 10, -4 }, { 6329, 10, -3 }, { 57812, 10, -4 }, { -62458, 10, -4 }, { -66104, 10, -4 }, { 3885, 10, -3 }, { 77839, 10, -4 }, { -17995, 10, -4 }, { -12071, 10, -4 }, { -27216, 10, -4 }, { -35362, 10, -4 }, { -22811, 10, -4 }, { -47166, 10, -4 }, { -40532, 10, -4 }, { 3709, 10, -4 }, { -42962, 10, -4 }, { 59597, 10, -4 }, { 64149, 10, -4 }, { -68612, 10, -4 }, { -75111, 10, -4 }, { 40387, 10, -4 }, { 28127, 10, -4 }, { 43947, 10, -4 }, { 83595, 10, -4 }, { 79848, 10, -4 }, { 81429, 10, -4 } }, y { { -13454, 10, -4 }, { -1732, 10, -4 }, { 7934, 10, -4 }, { 3159, 10, -4 }, { -7864, 10, -4 }, { -12367, 10, -4 }, { 742, 10, -4 }, { -16318, 10, -4 }, { -29234, 10, -4 }, { -24632, 10, -4 }, { -13503, 10, -4 }, { -9218, 10, -4 }, { 3344, 10, -4 }, { 10422, 10, -4 }, { -7606, 10, -4 }, { 2846, 10, -4 }, { -4108, 10, -4 }, { 23671, 10, -4 }, { 11187, 10, -4 }, { -301, 10, -3 }, { 531, 10, -3 }, { 12326, 10, -4 }, { 24607, 10, -4 }, { 11864, 10, -4 }, { 18963, 10, -4 }, { 667, 10, -3 }, { -1793, 10, -3 }, { -34483, 10, -4 }, { -36049, 10, -4 }, { -32687, 10, -4 }, { -20655, 10, -4 }, { -1783, 10, -3 }, { -5911, 10, -4 }, { -1885, 10, -3 }, { 31686, 10, -4 }, { -8523, 10, -4 }, { 18747, 10, -4 }, { 33461, 10, -4 }, { 7563, 10, -4 }, { 29686, 10, -4 }, { 17313, 10, -4 }, { 15987, 10, -4 }, { -564, 10, -4 }, { 495, 10, -3 }, { 16751, 10, -4 } }, z { { -15613, 10, -4 }, { 11233, 10, -4 }, { -17205, 10, -4 }, { 359, 10, -4 }, { -507, 10, -4 }, { -611, 10, -3 }, { 4702, 10, -4 }, { -3528, 10, -4 }, { 4142, 10, -4 }, { 16146, 10, -4 }, { 10383, 10, -4 }, { 1538, 10, -4 }, { -8082, 10, -4 }, { -4779, 10, -4 }, { -4422, 10, -4 }, { 2908, 10, -4 }, { -7781, 10, -4 }, { -5892, 10, -4 }, { 10767, 10, -4 }, { -10871, 10, -4 }, { -2937, 10, -4 }, { 7747, 10, -4 }, { -1129, 10, -4 }, { 2551, 10, -4 }, { 22369, 10, -4 }, { -5989, 10, -4 }, { -14347, 10, -4 }, { 7154, 10, -4 }, { -1984, 10, -4 }, { 20563, 10, -4 }, { 23932, 10, -4 }, { 6135, 10, -4 }, { 17852, 10, -4 }, { -13876, 10, -4 }, { -9648, 10, -4 }, { -19214, 10, -4 }, { 13831, 10, -4 }, { -461, 10, -4 }, { 6681, 10, -4 }, { 20764, 10, -4 }, { 23807, 10, -4 }, { 31592, 10, -4 }, { -13, 10, -3 }, { -16619, 10, -4 }, { -3652, 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 "034CF2B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 567156, 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 { 40669, 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 { "10 15 17530969072709286493", "10319926 262 18334849563285990138", "10411042 1 17829901181036258195", "10763959 59 18272931665764514920", "12236239 1 16443060634449569150", "12403259 415 18271245036275255314", "12596602 18 15068616054986007964", "12633257 1 17603303773557328925", "12760667 363 10519980479076317189", "12778500 126 18187356590112317994", "12788726 201 17987796289731785529", "13402501 40 18343298154324849033", "13685833 64 11241971473302961420", "13690498 29 16127507424697109349", "14950920 106 14779843658604401773", "15183329 4 16486972869219586485", "17844677 252 18189904286986096920", "17980427 23 17603872251134128190", "19377110 9 16153706531011275625", "20645477 56 18408603660715611151", "21033648 144 17130700768464316632", "21033648 29 18270672177827033496", "21424621 283 18338240337066425081", "21756936 100 18334292063867626039", "21792961 116 18059306383936716412", "221357 26 17489588931492599416", "23522609 53 16733570285204500774", "23559900 14 18060698420706091664", "2838139 119 18201991097866745965", "2916195 48 18412259511429857509", "3004659 81 12966836923677464151", "3459 39 17895743020275604973", "4073 2 18114188557739109034", "4098825 35 17918272060994772007", "5104073 3 17968094196565869347", "5385378 56 18115589240377773970", "59682541 35 18261968384300973737", "5969126 39 18268706302914612751", "59755656 215 18272654524346073660", "59755656 520 18334290951265621471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 1895, 10, -2 }, { 249, 10, -2 }, { 145, 10, -2 }, { 761, 10, -2 }, { 39, 10, -2 }, { -34, 10, -2 }, { -1219, 10, -2 }, { 144, 10, -2 }, { -365, 10, -2 }, { -61, 10, -2 }, { 85, 10, -2 }, { -5, 10, -2 }, { 285, 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 { 1096253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2803, 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, 49, 75, 4, 67, 32, 100, 78, 24, 69, 87, 54, 66, 65, 53, 8, 46, 94, 84, 74, 95, 45, 76, 61, 81, 30, 98, 80, 23, 88, 55, 63, 82, 56, 83, 3, 64, 51, 52, 79, 48, 89, 86, 68, 7, 22, 33, 70, 90, 93, 72, 2, 99, 20, 47, 97, 96, 71, 17, 6, 50, 73, 91, 5, 18, 19, 15, 40, 31, 21, 59, 16, 25, 58, 62, 57, 27, 77, 39, 26, 13, 14, 36, 60, 37, 11, 42, 41, 9, 35, 92, 12, 44, 28, 10, 43, 34, 101, 38, 29, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "11 0.3", "12 0.57", "13 0.71", "14 0.05", "15 0.44", "16 0.23", "17 0.04", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.14", "26 0.14", "3 -0.57", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "5 -0.66", "6 -0.49", "7 -0.57", "8 0.36" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 7 15 16 17 rings", "5 4 14 18 23 24 rings", "5 5 8 9 10 11 rings", "6 16 17 19 20 21 22 rings" } } }, count { heavy-atom 26, 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 5 } } }