3232217 -OEChem-04262404273D 65 68 0 0 0 0 0 0 0999 V2000 6.5514 -0.5266 -1.3143 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 2.8784 1.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -1.7165 -0.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -0.1182 -2.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 -1.7706 0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -1.1012 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 -0.5423 1.5921 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 0.7951 -0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 0.4307 0.6613 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 -1.4511 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -2.5583 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -0.0849 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -2.4474 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 0.0194 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -1.5517 1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -0.9651 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -1.6635 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -0.1316 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -0.6946 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -1.5281 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 0.0037 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 0.5018 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 2.0650 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -0.7227 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 1.6902 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 3.1877 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1438 0.6449 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8194 1.8641 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6237 -0.3825 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9747 2.0558 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 2.9823 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7788 -0.1906 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4543 1.0284 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -1.5656 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -2.4979 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 -3.5424 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 0.0796 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 0.7248 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 -2.6550 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -3.2233 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.0253 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 0.9776 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -2.5379 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -1.4164 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 0.3507 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -2.3057 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 0.4152 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 -2.0769 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 0.6572 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7676 -0.3904 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 0.3463 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 1.9708 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 2.3077 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8422 1.8437 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8717 1.5217 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 4.1190 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9873 3.3640 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 1.2066 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1629 -1.3543 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5136 2.9991 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 2.6803 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 3.2907 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9733 3.8651 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1535 -0.9897 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3538 1.1775 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 5 24 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 3232217 > 1.2 > 1 16 24 27 54 30 36 48 15 34 25 43 28 35 6 33 39 12 2 9 20 55 8 40 29 31 49 18 23 42 32 46 47 56 38 19 17 37 10 22 13 41 51 7 45 53 4 21 44 5 14 11 50 3 52 26 > 40 1 1.45 13 0.37 14 0.37 15 0.3 16 0.1 17 -0.15 18 -0.15 19 -0.01 2 -0.56 20 -0.15 21 -0.15 22 0.36 23 0.36 24 0.69 25 0.28 26 0.28 27 0.12 28 -0.14 29 -0.15 3 -0.65 30 -0.15 31 0.14 32 -0.15 33 -0.15 4 -0.65 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 58 0.37 59 0.15 6 -0.84 60 0.15 64 0.15 65 0.15 7 -0.73 8 -0.85 9 -0.55 > 10.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 9 donor 6 16 17 18 19 20 21 rings 6 2 8 22 23 25 26 rings 6 27 28 29 30 32 33 rings 6 6 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003151D900000001 > 83.4778 > 55.889 > 10076449 9 12607401100959357471 10162869 55 16702305638226026334 10280341 67 18041267778607283461 10533779 47 12973879269762857089 11386260 185 17845949489545967028 11456790 92 14634865358005629692 11621639 307 18044644319066631613 125118 31 18261680350255177672 12664476 115 18260548906025260044 12838862 33 17749097886652261013 13627175 4 11959739243573319796 13673619 4 12535342381803840571 13947947 74 18261393309555135637 14344974 52 18409163334574057439 14429380 56 17775568658965964824 14444916 359 8935004776270807505 15183329 4 18187085019251030999 15274700 259 18338503197391598313 15510800 12 12031787002795399373 15554971 5 16917074330120074162 15979999 66 17131828781390166065 16991971 28 12319735886494995611 16994733 274 18113900459774628419 1754908 1 12973609945459194621 1818759 1 11959729395946201453 18335252 98 9727630592984620246 20105231 36 9655581816219301392 21362857 166 14261084147272335932 21585481 151 8142084277976919121 21781051 124 10447929503182578792 21792934 111 18114455691983061354 21792965 106 17460581542983525741 21867018 265 17131825500424839989 23389318 12 15985103032862338193 23569943 247 10157495659075183468 23576562 1 18270115850866150669 306946 40 18342165696414305112 3178227 256 12324247169560479918 3633792 109 18335426720680392594 393628 179 18333445452815321925 397638 26 15357699691305716001 397638 5 18113893866567435625 44880568 143 17560530486710600905 4760202 170 18271800237596829240 504579 68 15769772485482833329 5470011 282 16702304538028609229 5937810 71 18059580136362490217 6289498 60 17095523985388044653 6475588 51 18338797811058740145 999808 66 11167938048949865825 > 639.57 34.35 2.92 1.77 35.1 1.47 0.31 25.11 8.27 -1.33 -1.1 -1.22 0.13 2.61 > 1336.435 > 362.1 > 2 5 10 $$$$