68281286 -OEChem-05132415093D 82 86 0 1 0 0 0 0 0999 V2000 2.7006 -0.5796 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -3.7738 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -5.9648 -1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 0.7538 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 2.9995 -2.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -3.5480 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 0.9450 0.5593 N 0 0 1 0 0 0 0 0 0 0 0 0 3.6325 1.7598 -0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 6.3512 0.8371 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -1.7671 0.4186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3939 -0.4273 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3555 -2.8936 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 0.7118 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -4.8205 1.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2561 -2.1840 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -3.1480 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -0.6686 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -1.9085 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -5.9726 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -4.7705 2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 1.6163 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 1.7396 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 0.4965 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -1.9848 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 1.3871 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 0.4151 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 -0.8240 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 0.0883 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 2.4732 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 2.9008 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 -0.1247 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 2.2603 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 0.9614 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 4.0978 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 4.2573 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 5.0637 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 -0.2422 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 5.3914 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 6.1618 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 -0.3523 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3434 -1.1352 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 -1.3553 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6850 -2.1383 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9987 -2.2481 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.6188 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -0.1538 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -3.6644 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.4985 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 1.6331 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.4407 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -4.9796 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -2.1179 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -3.2000 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -1.5323 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -5.9392 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -6.9273 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -4.8280 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -5.6304 2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -3.8709 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 1.2097 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 2.6866 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 1.2308 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 2.7253 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 1.8916 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 -2.9397 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 1.2948 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 -0.8843 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 1.7785 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -6.7242 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -0.7678 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 3.4903 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -1.1459 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 3.1100 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 3.5556 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 4.9762 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 5.5665 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 6.9428 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 0.3433 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8811 -1.0542 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -1.4381 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 -2.8335 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2656 -3.0284 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 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 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 68281286 > 1.2 > 2 54 49 73 16 38 9 83 33 10 25 65 58 55 76 85 61 75 46 22 24 59 34 1 35 52 66 37 79 77 78 72 17 67 50 64 39 21 5 23 27 53 71 51 80 56 6 15 13 42 32 8 29 43 62 57 82 11 14 44 60 84 4 41 40 68 20 3 74 47 45 7 26 28 12 48 81 69 18 36 19 63 30 70 31 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3C600000002 > 166.0947 > 65.975 > 10622 236 18197207058740504539 10675989 125 18195517314851283686 11204353 107 18122067761074752499 11331351 85 17761218717483415017 1361 2 18408893948891535704 13692114 37 18194676205810276560 13782708 43 16558741309581054439 15082195 135 18339642360220066305 15467298 65 18342453734676583015 15484559 13 18340779242632448684 19319366 153 18198895010688534733 20775438 99 18197774603585830144 23522609 53 17700724941519574297 3504750 166 17546724850823067963 4015057 19 18189064113957596185 4046055 25 18050010986974144608 6058803 2 18198919015366689385 6700243 42 17483980189165790596 9831232 110 18411130321720510369 > 856.23 19.3 9.54 2.01 55.48 3.22 0.47 -8.95 10.69 -17.76 -1.89 0.54 -0.5 -3.72 > 1848.786 > 465.5 > 2 5 10 $$$$