4318270 -OEChem-04242411563D 54 57 0 0 0 0 0 0 0999 V2000 -2.9032 3.4462 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 5.0145 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 -3.2522 -0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -1.3561 -0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.0895 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 1.1037 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -2.7671 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -2.1858 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -2.3311 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -1.7316 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 -3.7157 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -0.5142 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 0.8861 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 -4.8636 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 1.6668 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 1.4858 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -0.2434 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 3.0515 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 2.8720 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 3.6554 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.8390 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -0.1629 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -2.0982 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 -0.7399 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -2.6753 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 3.7517 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -1.9961 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 5.6281 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -3.5466 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -1.9277 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -1.3261 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -2.5466 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -1.8903 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -3.2001 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -2.5355 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 -0.8833 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 -2.9126 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 -4.0831 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -5.6110 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -4.5304 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 -5.3733 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 0.8909 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 3.6810 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 0.8133 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 -2.6496 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 -0.2124 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 -3.6525 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 4.4611 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 4.2093 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 2.8386 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9980 -2.4454 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 5.4105 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 5.2848 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 6.7099 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 4318270 > 0.8 > 1 2 5 13 3 7 11 8 12 10 9 4 6 > 32 1 -0.36 10 0.37 11 0.27 12 0.41 15 0.31 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.36 20 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 0.28 3 -0.81 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 6 -0.62 7 0.27 8 0.27 9 0.37 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 3 4 5 12 cation 3 5 6 17 cation 6 13 15 16 18 19 20 rings 6 21 22 23 24 25 27 rings 6 3 4 7 8 9 10 rings 6 5 6 12 13 15 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0041E43E00000001 > 113.871 > 45.839 > 10050765 1 18338517427488330634 10254770 206 16750150594320133322 10411042 1 18338801233540428842 1100329 8 18410292471821299829 11578080 2 17560220535635864416 11763715 3 18264509406357861726 11991303 11 18043257829463488575 12107183 9 18269571575626490803 12516196 113 18337954622704298722 12553582 1 18268984448864374974 12788726 201 18263636286350558307 13052359 8 18266175024333592461 13140716 1 18412827988600097928 13533116 47 17904770234500561795 13540713 4 18272922835411753976 13540713 5 18114468839210627366 13590594 115 18337118959807358435 13690498 29 18271820008116848094 13757389 114 17977968803869654076 13785724 45 18269289013332002735 138480 1 15744725198126823882 13911987 19 17974558101220023253 13955234 65 17691128553374563491 14790565 3 17619348710977743800 14866123 147 18265610988038977019 15042514 8 18339365162576951969 15131766 46 16300963016172718070 15927050 60 17906454320740979818 16087824 20 18339644422432557197 16992752 21 18338529620599693814 17492 89 18410577241761054950 1813 80 18128836302751328006 19427546 20 18335708213400728078 20101258 96 18411428327540864962 21049683 271 17900831757588564454 21120745 212 18339377317909874156 21478907 32 18410293639783106195 21703447 108 18340193203040332506 22033318 11 17909589295544679011 23559900 14 18049438446601883803 283562 15 18334577936917546506 3091708 16 9134123037551306976 3383291 50 17761768464787185234 3421961 26 18123189275218215730 38695281 34 17617094703096862944 4409770 3 18263362508640478765 46194498 28 17170951745351915550 5309563 4 18338518671926806590 5385378 56 17474959100345269553 59025328 239 17339522258330958679 59755656 520 17977941285618088278 6058803 2 18115878400179604942 613672 6 18195501883182222482 6697151 62 18124292034469281503 6700243 42 17843157816178797758 70251023 43 18263646345274702827 77188 2 18267305507086688236 7970288 3 18410856611750479982 79837 15 18052539863527716225 9981440 41 17688877436307886185 > 544.56 10.24 7.99 1.02 11.41 8.05 -0.04 -14.99 -0.88 -11.28 2.11 -0.63 -0.02 0.63 > 1177.34 > 298.3 > 2 5 10 $$$$