131708293 -OEChem-12282204373D 45 48 0 1 0 0 0 0 0999 V2000 3.1288 0.5054 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 -1.2300 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -1.9621 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -2.7088 1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 0.9223 1.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 3.0968 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 2.5276 -1.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -1.6440 -0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -3.2928 -0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7405 1.6442 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -1.0485 0.9869 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7090 -1.6621 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3557 0.2532 0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6113 -0.6203 0.0749 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1587 1.1702 0.0928 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5178 2.3164 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 -0.7790 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -1.6352 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 0.1584 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -1.1710 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 0.5384 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 0.6027 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.0006 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7512 -0.3145 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -2.1312 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 1.9004 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 0.0123 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4322 2.2471 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 1.3037 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -0.8867 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -2.1180 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 0.0356 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -0.3104 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 1.5775 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2108 -2.1436 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -2.3244 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 1.1288 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.6641 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 1.2588 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 2.0411 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 3.8551 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 2.6778 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 -0.7347 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 3.2625 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 2.5789 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 16 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 25 2 0 0 0 0 10 29 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 M END > 131708293 > 0.8 > 3 9 44 53 1 25 50 4 18 54 61 49 22 38 56 58 17 37 14 10 13 41 5 6 45 11 55 19 7 12 52 24 60 51 42 66 8 62 64 15 23 47 63 27 57 40 59 43 33 39 16 35 20 32 36 48 21 26 30 65 29 28 31 34 2 46 > 38 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.34 16 0.66 17 0.08 18 -0.15 2 -0.36 20 0.09 21 -0.15 23 -0.15 24 0.08 25 0.63 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.5 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.68 6 -0.65 7 -0.57 8 -0.23 9 -0.57 > 4.2 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 16 anion 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 23 rings 6 22 24 26 27 28 29 rings 6 8 19 20 22 24 25 rings > 29 > 5 > 0 > 0 > 0 > 0 > 1 > 7 > 07D9B58500000003 > 99.2699 > 86.457 > 10 15 18410018723964943601 10411042 1 17695620042059998399 10554248 39 18341886351841113343 10595046 47 18338513170125733494 10906281 52 17846232037963184497 11227688 84 17116626096111537351 12107183 9 18266735792897827890 12236239 1 18408884044506897467 12422481 6 17967250879953532245 12596602 18 18041001756700493833 12616971 3 18260545632310848174 12788726 201 17632304432138272785 13167372 99 18412262813763933440 13533116 47 17749389213719719218 13782708 43 14057010455344788345 13785724 45 17907579130206177162 14739800 52 18199742721427183104 14790565 3 18412547643020334007 14849402 71 18187645856276169892 15131766 46 17097793506199727613 15183329 4 18201445782907039361 15250474 111 18339913913353435279 15348495 7 17676778642536767281 1577012 14 18410575114860017892 15840311 113 18334581205339724781 16110190 28 18409450284900834375 17980427 23 18412824711861714269 20511986 3 18338784684867250999 21033648 29 17202741775048884746 21065198 48 18409727400037704142 21315764 268 18261110712848117045 21781055 127 17273714069326191450 21792934 111 17822010866340541197 21792964 463 17896340111077874916 21859007 373 17679575645826399133 22149856 69 17703246022754676979 23081809 10 18341327881338172999 23559900 14 17916036667729687958 249057 3 18339643343883920126 25147074 1 18412257372246124047 268830 7 18261100894177994134 3004659 81 18341335513811412884 34797466 226 16630530686356858385 350125 39 18409165494325571780 3633792 109 17968921073130061311 3680242 22 18411142402814771752 397830 11 17168725136032838185 4073 2 18114748238937282930 4340502 62 17530967977265701731 5104073 3 18333731346680014106 67856867 119 18409443726491165000 7226269 152 17775002350384801385 86090 222 15647902487874622266 > 538.11 18.21 3.08 1.01 3.64 0.11 -0.1 -8.31 4.57 -1.19 -0.46 -0.88 -0.11 -3 > 1190.186 > 284.1 > 2 5 10 $$$$