60129711 -OEChem-04252412083D 58 61 0 1 0 0 0 0 0999 V2000 -0.9980 0.5539 2.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.3096 -2.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 1.6875 1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 2.2847 -0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 2.8196 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 0.7262 0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 2.9034 0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -3.3760 0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -1.9724 0.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 1.6098 -1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -1.0939 0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4210 0.4092 0.7922 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7016 -1.5664 -0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1590 -1.5023 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -0.8459 0.1317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2828 -0.5009 -1.2706 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5598 0.8597 -0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8134 1.0274 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 0.6566 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 1.2210 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -1.3647 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 1.4476 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -0.5436 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 0.8379 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0394 1.0550 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 -3.0668 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 -2.3616 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -1.1458 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 1.5753 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -0.3936 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 0.9629 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 -2.5942 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -1.6379 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.4409 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -1.2451 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.5949 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -1.1084 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -0.8728 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 1.6690 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -1.3235 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -2.4173 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 1.4976 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 0.3092 -2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -3.8417 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -2.7222 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 -3.5612 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5079 -1.5379 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 -3.1228 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 -2.7949 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 3.0880 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 1.8586 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6440 1.7844 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -0.8486 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 1.5322 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -2.8834 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -2.8273 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 3.2205 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 -4.3087 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 16 1 0 0 0 0 2 43 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 50 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 57 1 0 0 0 0 8 32 1 0 0 0 0 8 58 1 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 51 1 0 0 0 0 10 52 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 33 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 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 39 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 40 1 0 0 0 0 21 41 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 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 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 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 60129711 > 0.8 > 2 23 24 4 18 22 9 3 11 16 19 14 20 12 21 7 10 5 1 13 15 17 25 6 8 > 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 -0.14 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.42 4 -0.57 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.37 52 0.37 53 0.15 54 0.15 57 0.45 58 0.4 6 -0.57 7 -0.53 8 -0.68 9 -0.81 > 4 > 18 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 8 donor 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 > 32 > 4 > 2 > 0 > 0 > 0 > 1 > 175 > 039581AF00000002 > 102.7672 > 91.46 > 10835480 77 18411693318317730900 11135609 12 18042137612035794227 11315181 36 17988925582894646520 12107183 9 17839473185067905464 12236239 1 17917428692336502701 12788726 201 18058724681175392857 13140716 1 18341061730562129370 13224815 77 18060145366072489774 13533116 47 18202561748849464256 13583140 156 18059573654338623824 13782708 43 17458638821389101323 13811026 1 18410851071194084638 15183329 4 18410286986894322796 15196674 1 18411983589386801190 15420108 30 16905822791573352168 15788980 27 17894353284822424048 17349148 13 17988927725814015962 17492 89 18413112783697856626 17844677 252 18341338876459900614 19958102 18 18187357736336387855 200 152 17846776316923688820 20511986 3 18059557101898369516 21033648 144 18409444782499414308 21033648 29 18129369557310842792 21033650 10 16660640696846570606 21236236 1 18410012174034627051 21267235 1 18342186604641869934 21279426 13 18408885105321719278 22393880 68 18187358826846253962 23559900 14 18412541020407669048 3004659 81 18333450916197793006 335352 9 18410857616207071613 34797466 226 15554444120110277392 350125 39 18341620368384190153 3633792 109 18269266881950848701 4015057 19 18272360988827318065 404807 14 15115946508693760439 4073 2 18334580174357637194 460360 51 18339662086857053086 5104073 3 18413392038260274490 5283173 99 18333726910036923061 59755656 215 18336263445007936892 9709674 26 18336831995171560914 9981440 41 17621307370599361608 > 601.63 13.7 3.13 1.25 5.43 1.08 0.02 0.96 1.11 1.03 -0.46 -1.51 0.02 1.16 > 1320.542 > 321 > 2 5 10 $$$$