51361190 -OEChem-04242419113D 47 50 0 0 0 0 0 0 0999 V2000 -0.2052 -4.4259 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -3.0081 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -3.0473 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -4.1542 -0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 -1.4923 -0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 3.2107 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 0.2616 -0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -1.9233 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -0.5953 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.2551 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 1.9327 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 0.1860 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -0.1124 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -3.7431 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 1.4499 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 1.1515 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -1.8921 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -0.9271 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 0.9628 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 1.1955 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -1.2467 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 3.7185 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 4.0302 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.2823 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 1.9603 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 2.4326 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 3.1885 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 3.4245 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -3.0832 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -0.1757 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -0.7073 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 2.0183 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 1.4821 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -5.0821 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.5035 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -2.2079 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2445 3.0784 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8436 3.8052 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 4.7198 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 4.2603 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 3.5394 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 4.9924 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 -0.5072 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5399 1.7858 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 2.6421 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0173 3.9569 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 4.3799 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 51361190 > 0.8 > 1 9 5 12 15 11 4 16 6 13 14 20 10 2 17 8 3 7 19 18 > 40 1 -0.57 10 0.12 11 0.1 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 0.54 18 0.4 2 -0.57 20 0.31 21 -0.15 22 0.37 23 0.37 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.4 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 36 0.15 4 -0.41 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 -0.84 7 -0.62 8 0.07 9 0.03 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 cation 1 7 acceptor 5 3 4 8 10 14 rings 6 19 20 25 26 27 28 rings 6 7 18 19 20 21 24 rings 6 9 11 12 13 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 20 > 030FB5A600000001 > 116.8574 > 57.48 > 10439779 11 17905031569768077008 10838868 217 18048001174772470200 10842077 115 17463940524377060092 10937287 8 18411978104708386958 11456790 92 17324088031871649137 11595378 159 15864923002180219253 12107183 9 18336530717260919136 12769317 202 18342735170026903202 12925494 130 18191870012209581405 12978246 48 18117561957612083964 13944108 23 18122350077643344612 13965767 371 18114169848729042734 14068700 686 18339647836609726155 14251764 38 18335975360050008131 14466204 15 17757826728127703498 14468879 13 18260555528121090643 14848178 96 18339641136080637593 151778 21 18411135805602515080 15198563 99 17765431341793647655 15320467 1 17689720078858621508 15419008 145 16827815191064543032 16067690 210 17181351021317666832 16988056 13 17979348669038841364 1768 85 18266751190645585089 17868525 174 17900817145962630362 19053607 189 18338222808751697401 19246450 95 18195781125650977640 21033648 29 18270395122108660512 21049683 118 17096650882207029697 21133410 127 18113337483815157596 21133410 32 14187310417394281980 21388113 180 18410573993910788441 21857420 4 17475235695986178270 21860390 5 17840304419621104846 23536364 44 17839488608453889982 23559900 14 18194398879830002155 3298306 158 18342453733852759993 3459 39 18057022805001015296 376196 1 18408603630566879411 44317340 157 18194954142519938469 4573279 150 17903595741628515664 469060 322 17616269407946546994 5047190 48 18261675977340830076 508706 21 17767960201457551528 5219985 13 18268430303524727948 5252454 2 18202284753085767683 53794403 172 18336827468582103069 57124632 79 18413100650351234242 6086070 43 17611167275130867111 653340 110 18051126201202847228 6700243 42 16611714955220568110 7399639 24 18336837493273389355 7808743 9 18122063371575295624 9849439 229 18340756139339017296 9981440 41 18337106868831173403 > 539.58 12.53 6.32 1.06 4.79 1.63 0.13 -15.8 -0.09 -4.2 -0.51 -0.5 -0.57 2.32 > 1198.762 > 286.8 > 2 5 10 $$$$