6960366 -OEChem-05112423183D 65 69 0 1 0 0 0 0 0999 V2000 1.2291 -2.9364 0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2686 3.5986 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -5.7873 0.8229 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5715 -6.0683 -1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -1.1698 0.9454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -0.7172 0.6037 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 0.6586 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 1.1124 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -0.1767 1.6775 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4792 0.9206 1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 0.2843 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 0.4581 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 0.9127 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 0.1537 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -2.4618 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 1.2833 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -3.2943 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 1.3214 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -4.6888 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 0.7393 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 2.5248 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 0.8199 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -5.6138 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 2.5944 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 0.4466 -2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 3.3028 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 1.5980 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 2.8394 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 0.2310 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 1.3257 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 2.9923 -1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 0.8447 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 2.1176 -2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 -5.8395 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 0.3094 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2505 1.4040 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 0.8958 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 3.0644 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -0.6407 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 0.8847 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.9279 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -0.3001 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -3.3403 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.8015 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -4.6203 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -5.1555 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 2.9160 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -0.1429 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -5.2153 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -6.5979 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 3.2901 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -0.5496 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 4.2687 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 1.1784 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 -0.2340 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 1.7311 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 3.9826 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 0.1630 -3.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 2.4268 -3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 -0.0863 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 1.8604 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1192 0.9567 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 2.9360 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7179 2.1410 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1186 3.7990 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 28 1 0 0 0 0 2 38 1 0 0 0 0 3 34 1 0 0 0 0 4 34 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 34 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 31 1 0 0 0 0 24 51 1 0 0 0 0 25 32 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 35 1 0 0 0 0 29 55 1 0 0 0 0 30 36 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M CHG 1 3 -1 M END > 6960366 > 1.2 > 1 23 19 28 24 26 20 13 8 21 16 5 12 9 22 18 11 10 17 7 4 25 6 27 15 14 2 3 > 52 1 -0.57 10 0.06 11 -0.18 12 0.3 13 0.23 14 -0.3 15 0.57 16 0.09 17 0.06 18 0.05 2 -0.36 20 -0.02 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.91 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.9 42 0.15 47 0.15 48 0.15 5 -0.3 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 7 0.59 8 -0.71 9 0.48 > 10.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 3 4 34 anion 5 5 6 9 10 12 rings 5 7 8 11 13 14 rings 6 16 21 22 26 27 28 rings 6 18 24 25 31 32 33 rings 6 20 29 30 35 36 37 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 006A34EE00000001 > 115.0397 > 60.957 > 10165383 225 18336265652510915904 11115154 58 17617092946909640655 11297750 10 17699004312135334426 11331351 85 17835517494186987406 11488393 25 17757260483997227770 11720765 8 17260464194213613207 11763715 3 17545338821974148970 12422481 6 17458916920511324352 12633046 712 18273207622156039288 12977781 61 17701847495066384742 13757389 114 18337401520936151444 14068700 675 18050568748670499278 14840074 17 17603594019179634452 15297060 5 18343586214171831257 15420108 30 18408600331936901219 18365409 1 18339924913539653351 25019877 29 18337682918761634941 255183 313 18260546719201604124 3103668 31 18196930183726703603 4017518 198 18341343193345509086 44280117 145 18195532713469517692 5028188 123 18339090406596525100 504843 32 18408888438490907515 5080951 261 18191281940964974394 59755656 520 18343013368444895676 > 738.62 15.11 7.35 2.15 21.76 20.29 1.3 -16.19 -2.6 -13.93 1.92 -0.55 -1.18 -1.97 > 1617.15 > 400.4 > 2 5 10 $$$$