60129890 -OEChem-04232409553D 59 62 0 1 0 0 0 0 0999 V2000 -1.2447 0.7501 2.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.5166 -2.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 1.7244 1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 2.2951 -0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 2.9855 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8547 0.5713 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 3.2509 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -2.8231 -1.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -2.0128 0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 1.2920 -1.7195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -1.0413 0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6330 0.4836 0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7929 -1.6315 -0.1964 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2554 -1.4449 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.6871 0.2592 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4072 -0.6710 -1.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7631 0.7197 -0.6847 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0520 1.0223 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 0.7974 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 1.2900 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -1.1984 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 1.6317 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -0.2963 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 1.0927 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 0.8521 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -2.5132 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -3.0157 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 -0.8345 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 1.9059 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 -0.0085 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 1.3580 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -2.2538 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -3.0741 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -1.5060 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -2.5353 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -1.2730 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -2.5251 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -0.8642 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 -1.1245 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 1.4962 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 -1.2539 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -2.2163 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 1.7056 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 0.0322 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 -1.7538 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -3.3202 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 -2.9261 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -3.8057 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -2.5791 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -3.5093 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 3.2094 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 1.5027 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 1.4152 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -0.4128 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 1.9863 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 3.6238 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 -3.9775 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -2.5077 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6765 -3.3381 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60129890 > 0.8 > 6 18 33 13 19 22 7 30 24 26 31 16 14 2 3 8 1 29 28 9 12 20 11 5 15 25 35 17 21 10 27 34 32 23 4 > 39 1 -0.68 10 -0.8 12 0.4 13 0.27 15 0.14 16 0.28 17 0.12 18 0.45 19 -0.12 2 -0.68 20 0.49 21 0.14 22 0.05 23 -0.14 24 0.03 25 0.57 26 0.27 27 0.27 28 0.09 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.42 33 0.06 4 -0.57 43 0.4 44 0.4 5 -0.53 51 0.45 52 0.37 53 0.37 54 0.15 55 0.15 56 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 4 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 17 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 16 17 18 rings 6 11 12 14 15 19 20 rings 6 15 19 21 22 23 24 rings 6 23 24 28 29 30 31 rings > 33 > 4 > 2 > 0 > 0 > 0 > 1 > 405 > 0395826200000006 > 110.1821 > 86.383 > 10622 236 17915716799977346374 10835480 77 18410567422621388116 11135609 12 18041855037526311323 12107183 9 17983587299333579944 12236239 1 18060416885436548501 12422481 6 17845111600537843779 12788726 201 18200585883441719025 13140716 1 18339935843529535202 13224815 77 18202290242095987656 13533116 47 18131630063266115504 13782708 43 17676777538899347699 13811026 1 18408879650987566118 15183329 4 18343299240987900852 15196674 1 18410856598373629516 15361156 5 18114195137507297380 15420108 30 17049093563314369888 15484559 13 16462460065296722356 17349148 13 18060422387199711024 17492 89 18340492252517484858 17844677 252 18341058492399705774 19958102 18 18113611296733241095 200 152 17989484138653210893 20028762 73 17987511525237699262 20511986 3 18059275639711712628 21033648 144 18408599266573755596 21033648 29 18199175364298843448 21033650 10 16515678889049010444 21279426 13 18335419045425784287 21859007 373 17751060445402900852 22393880 68 18113892762644847795 23559900 14 18411132550064732280 3004659 81 18334296432044499350 32027 91 18263921051910663898 335352 9 18337673018555906735 3633792 109 18340478951546938973 4015057 19 18271798034568334497 404807 14 15402765111952499887 4073 2 18261115218294625714 460360 51 18338817670485142182 5081480 168 15647059303836227381 5104073 3 18341898485060537810 5283173 99 18260542329570960621 6695519 79 17696766827937958570 9709674 26 18336270140561426666 9981440 41 17548968310121923072 > 622.21 14.29 3.35 1.29 3.91 0.86 0.06 2.79 1.1 2.22 -0.45 -1.44 0.23 1.26 > 1366.271 > 332.3 > 2 5 10 $$$$