20906170 -OEChem-05042413483D 50 53 0 0 0 0 0 0 0999 V2000 1.3926 -0.4223 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 1.4194 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -1.2986 0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5085 -0.0740 1.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2219 1.1761 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7345 0.1314 -0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 0.4877 -0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -1.6941 0.8977 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -0.9946 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 1.0368 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -0.4980 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 1.5751 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 -0.3549 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 0.5167 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8934 0.7945 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 -0.6451 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 -1.4627 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 -1.2220 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 -0.1281 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 -0.6047 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -0.5273 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5091 0.0860 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -0.3924 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9167 0.7998 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 0.6010 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 1.0744 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5904 0.6197 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4066 -1.6499 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -1.5971 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 0.5218 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 1.9130 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 -1.3517 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -0.0012 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2017 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 2.2034 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4905 -1.0081 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 -0.9491 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8875 0.3999 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5590 1.3505 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0123 1.4909 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -0.6728 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -1.5754 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -1.5277 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -2.4213 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -0.0449 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 -0.9510 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 0.8136 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3833 1.6368 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4187 -0.0827 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9311 1.4327 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 20906170 > 1 > 1 125 137 87 75 69 79 63 58 64 50 39 84 105 22 67 35 90 44 100 8 10 43 89 110 94 121 78 27 65 112 85 16 92 36 76 6 61 53 133 122 4 68 60 104 108 119 9 128 11 93 15 18 101 55 71 111 38 23 32 52 134 30 56 47 14 3 41 81 102 120 115 99 45 26 103 37 129 139 46 123 77 144 91 135 107 42 127 106 74 141 130 88 49 142 33 34 54 7 114 83 124 96 59 118 13 80 40 140 29 97 20 21 31 73 24 19 98 113 117 116 132 95 25 66 28 131 2 51 86 48 136 12 82 5 72 57 143 17 126 138 70 109 62 > 30 1 -0.56 10 0.27 11 0.3 12 0.3 13 0.27 14 0.57 16 0.34 17 0.46 18 0.11 19 0.05 2 -0.57 20 0.09 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.56 3 -0.02 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.81 7 -0.66 8 -0.41 9 0.27 > 8.8 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 acceptor 5 3 8 18 20 21 rings 5 4 5 22 24 27 rings 6 19 22 23 24 25 26 rings 6 6 7 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013F00BA00000001 > 49.3339 > 50.921 > 10 15 17530970206422241349 10299344 5 14490191609395803796 10533779 47 18041571234282220418 106641 1 15719115772740441751 10670039 82 18131632245236486329 10674148 151 17167859782201690024 10883706 142 18343303673985214655 11135609 127 17131542956122981552 11135609 99 12036032200242592433 11315181 36 12247680483280882519 12082328 90 17060619997654215207 12664476 115 18407757032836917845 13673619 4 11169909494177894726 13685833 64 7925912573656800735 14150022 121 16950558836316743389 14251764 18 14490476391544824615 14251764 46 18411419509614342382 14344974 52 16415188010442922497 15142383 8 18334855027169874092 15183329 4 15267347318602480011 15247644 1 12324242762945796784 155225 1 17846782889020438377 15716309 27 13334737938232018135 1754911 235 15051732002201423368 1818759 1 12107788492911721313 18335252 114 17917989464715183093 20105231 36 14056993898662353896 21033648 29 18338507664315003944 21095086 128 14129057015542933656 21150785 3 14764348236358606806 21267235 1 12396297063191603190 21403212 168 18411699881291308422 21792934 111 18060129952643147104 232437 2 12829489246955992336 246663 6 12251901491039292770 249057 3 14405179586597284585 2838139 119 18131066039518350037 3004659 81 13686293574152314891 3633792 109 16988850471526383918 397638 26 18333730251748261642 4093350 32 18187358797567934914 4325135 7 9943805591153517610 5104073 3 17241890883831851721 5385378 56 18113614548097317994 58902169 19 16917061183225388892 636775 72 18188771644625178829 636775 8 14476665452718666213 6441014 3 13844537633143961545 9953998 17 18113061541578073651 > 511.36 33.1 1.37 1.19 23.56 0.02 0.03 -12.22 -5.97 0.87 -0.04 -1.66 -0.02 1.2 > 1095.822 > 283.5 > 2 5 10 $$$$