55985910 -OEChem-04252412183D 63 66 0 1 0 0 0 0 0999 V2000 5.5424 1.7360 -2.0414 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 -3.2140 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -2.1998 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 1.0150 0.4286 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8396 -2.5465 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -2.3381 -0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 -0.5311 -0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -1.3432 0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2798 -1.7653 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -0.0824 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 -0.5927 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 0.6410 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -2.4524 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -3.5994 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -1.7439 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -3.0487 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -1.2318 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 2.2262 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -1.8420 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 2.9085 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 -1.5667 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 2.5738 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 3.8753 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 3.2058 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 4.5074 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 4.1727 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 0.0203 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 1.0612 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.5016 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 1.5804 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 0.0175 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3936 1.0585 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -1.1434 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 -2.6060 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 -2.1110 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 0.1845 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 -0.3034 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0476 -0.8759 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -0.3527 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5828 0.4494 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4721 1.4629 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -4.3636 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -4.0775 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.8752 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -2.3886 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -3.8902 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -2.3795 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 -0.4898 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 -0.7161 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 2.9488 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 2.0240 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -2.6114 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 -0.9612 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 1.8363 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 4.1439 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 2.9475 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 5.2598 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -0.1084 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 4.6651 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -1.3037 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6301 2.3913 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 -0.3877 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2476 1.4625 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 59 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 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 55985910 > 1.4 > 1 3 60 31 30 37 83 16 36 10 101 35 67 62 73 55 78 86 13 82 43 57 51 32 9 58 34 96 17 49 54 41 97 102 85 28 46 44 42 48 27 66 50 79 100 92 94 61 87 5 75 99 4 40 91 33 69 21 88 6 15 80 22 76 29 90 11 89 26 77 23 38 47 39 84 68 59 52 103 95 19 45 7 71 70 24 56 25 63 53 72 2 81 93 64 12 8 98 14 20 65 18 74 > 40 1 -0.18 10 0.27 12 0.27 13 0.57 14 0.3 15 0.3 16 0.27 17 0.27 18 0.41 19 0.33 2 -0.57 20 -0.14 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.81 5 -0.66 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.06 > 10.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 6 20 22 23 24 25 26 rings 6 27 28 29 30 31 32 rings 6 4 8 9 10 11 12 rings 6 5 6 14 15 16 17 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 035646F600000001 > 79.4783 > 45.672 > 10087517 78 18410851088036454075 10256941 240 16665976475962384596 10369192 42 17346324825345828175 10864689 126 18122908625228810020 10939801 23 18191030195779040076 11135609 187 18047740509192377453 12596602 18 17095522911271076250 12788726 201 18190752010709672876 13165053 182 13396057814078438850 13561361 72 18409166585094628508 13947920 24 18272931596258613616 14028597 1 17603296051317011250 14294032 229 18130498747796033022 14904385 31 18412540986011137236 15320291 9 17691120440276487892 15347590 135 17968103048952519683 15351339 4 17543090316327222724 15419008 145 18334845101421416712 15876981 60 18188769577801007751 15968369 153 18342740749559192484 16067690 210 18114176467052405544 18393751 57 18338525140848862939 19611394 137 17899432049702520787 21302155 148 18410572864602914868 21716022 299 16477087435400385335 21859007 373 18271807866302441254 22122407 14 17969794158212954448 22956985 138 17104268642367433227 24771293 8 18272658931509942811 25019877 29 17418102061457447263 373842 8 18261117400017134244 44249763 50 17774709965943660710 4487111 67 18340485539262029304 5219985 13 18343865506846764982 6036956 94 18262239915717043373 6176135 31 17834956373657525649 653340 110 18339365158604108548 6700243 42 17697068038295292854 9961470 85 17905048045500663757 > 628.75 18.12 5.72 1.54 25.9 3.74 0.03 4.41 7.51 -6.42 -1.43 1.46 0.04 -0.01 > 1319.054 > 352.9 > 2 5 10 $$$$