60186694 -OEChem-05122401503D 66 71 0 1 0 0 0 0 0999 V2000 2.0938 3.4477 -1.6053 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 0.8553 2.5134 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 3.9782 -2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 3.6410 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -4.7857 -1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 0.5504 -1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 -3.4633 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 1.7932 -1.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 -1.1266 -1.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 -3.2787 0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -1.2173 -0.6243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -0.0884 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 0.6961 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 1.1970 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.4630 -2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -1.3159 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -2.3371 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -2.4291 -0.9474 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4681 -1.6219 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -2.8707 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -3.5829 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -0.5106 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 -0.9935 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 4.0984 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -3.5138 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -1.6266 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -2.8688 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 4.8860 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 3.8238 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -0.6878 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 5.3994 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 4.3370 2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 5.1248 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 -1.5437 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 0.6895 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -4.7354 2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 -1.0225 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9082 1.2107 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 0.3547 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 1.0686 -3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 0.2299 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 1.0855 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 1.7911 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 0.4205 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -1.1691 -3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -2.5879 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -4.1428 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -3.6715 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -3.4558 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -0.0203 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -4.4773 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -1.1333 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 -2.2253 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -5.5050 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 5.1130 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 3.2088 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 6.0120 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 4.1224 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 5.5239 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 -2.6187 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 1.4052 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 -5.0611 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -5.4887 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 -4.6690 3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1272 -1.6885 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 2.2833 1.0431 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 24 1 0 0 0 0 2 39 1 0 0 0 0 5 21 1 0 0 0 0 5 54 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 34 2 0 0 0 0 30 35 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 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 38 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 M END > 60186694 > 1 > 1 27 69 37 43 61 38 63 17 68 55 49 33 66 65 23 9 53 10 64 46 24 45 70 11 54 48 52 51 21 39 30 14 41 25 35 47 58 57 15 67 4 32 29 20 8 5 36 44 56 60 2 62 16 28 13 42 6 40 59 26 7 12 50 34 18 31 22 3 19 > 53 1 1.45 10 0.03 11 -0.55 12 0.16 13 0.31 14 0.31 15 0.3 16 -0.16 17 -0.33 18 0.48 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.65 47 0.27 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.37 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.36 8 -0.75 9 -0.66 > 8.2 > 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 12 13 14 rings 5 10 16 17 19 20 rings 6 19 20 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 9 12 15 16 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396604600000001 > 102.11 > 76.326 > 10258939 38 16298102060873134038 10439779 11 18270127816471152193 11070050 100 18120662580465338729 11331351 85 18197218044781590038 11477941 20 10655008310565013826 13008946 282 18341893022395439305 14739800 52 17984982858709009363 14849402 71 18188786044452185429 14955137 171 18337962185803908958 15347590 135 17896024483095590154 15475509 84 18266177223478738772 16096371 109 18119523482635568737 21591340 35 18197785616024843808 21796203 349 18262529099590129490 3552219 110 18262244292725800574 376196 1 17484818351796643556 4616759 239 17322357452098704994 5252454 2 18193564595412719325 79837 15 17183047580675348450 > 749.91 12.72 8.68 2.84 25.36 8.03 -0.14 -6.42 -12.42 -13.4 -4.34 -0.66 0.87 -3.98 > 1637.047 > 413.6 > 2 5 10 $$$$