56492091 -OEChem-04192417043D 54 57 0 1 0 0 0 0 0999 V2000 -4.4457 3.2803 0.1197 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -0.1304 -2.9702 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 3.5420 -1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 4.2064 1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -0.6568 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 1.7408 1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 0.5452 0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -0.4272 -1.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.3403 -0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 0.5725 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 1.7621 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 1.6727 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 3.0088 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -0.6378 -0.4896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9049 -1.9303 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -0.5846 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -3.0509 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.9997 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -4.2410 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -3.1896 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -4.3103 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -0.3169 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -0.2010 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -0.0745 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -0.1911 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 0.7759 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -1.1660 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 0.7682 1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8016 -1.1737 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9573 -0.2067 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 2.9540 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 0.7128 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 -0.3548 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 1.7325 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 1.8920 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 1.6813 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 1.5348 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 2.9235 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 3.9003 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 -0.5987 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -3.0102 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -1.1557 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -0.3788 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 -5.1138 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -3.2459 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 -5.2373 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 0.0476 -2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -1.9329 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 1.5177 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5646 -1.9334 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 -0.2130 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 3.6031 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 2.7642 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 3.4648 0.6697 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 12 1 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 5 16 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 22 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 56492091 > 1 > 1 84 131 110 105 147 80 96 24 112 91 60 125 46 77 127 97 54 64 3 99 104 106 142 121 63 20 133 98 87 93 135 109 132 92 48 128 140 55 86 73 145 75 102 119 143 11 27 32 117 90 122 82 126 44 5 81 120 15 144 4 123 31 6 28 79 89 108 146 78 30 113 67 101 57 114 94 95 40 115 129 136 52 88 29 8 25 65 134 22 41 36 130 68 118 34 124 58 71 69 141 72 56 50 21 37 61 35 74 139 14 33 76 23 9 138 16 100 13 103 17 137 59 43 116 70 83 19 66 39 45 38 47 12 7 26 49 42 62 85 53 18 2 111 51 10 107 > 42 1 1.09 10 0.27 11 0.27 12 0.11 13 0.11 14 0.47 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.44 23 0.17 24 -0.11 25 0.05 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.28 4 -0.65 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.36 7 -0.81 8 -0.49 9 -0.57 > 8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 9 22 23 24 rings 6 1 7 10 11 12 13 rings 6 15 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 035E003B00000001 > 88.6896 > 50.765 > 10074138 170 18335432270452924331 10319688 77 17624678443227647311 10319926 262 18412267233649238990 10675989 125 17480025194396277393 11062273 23 18337688476992881891 11135926 11 15213884726076629886 11399510 152 18268981150571591938 11445158 3 16485284191126113123 11545043 162 18410572912032405418 12342043 65 17342141174637985286 12616971 3 16950287312473035198 12788726 201 17972623209884059783 12925494 130 18340201869672951602 13402501 40 17988636342622924256 13540713 5 17677915567461148372 13560911 23 18338499916252290944 13583140 156 18130787858765763862 14190465 44 18408608050288628805 14844126 61 18337390539095587987 14950920 106 18262788683676941574 15131766 46 15577001782132927215 15188451 53 18115015441722233882 15328829 1 17530958095131496387 15348495 7 18412260666659892378 17349148 13 17458627882086675386 17844677 252 18339363071402704146 1813 80 17981345687388295431 19301679 30 18192721257141292595 21033648 29 18268160755720132189 21304303 282 18263348228064364751 2132832 1 17969506098502590981 23522609 53 17604453829162273268 23559900 14 18128275427525275198 23929065 36 18339916100155829395 244849 19 17845672347415551878 255183 313 18341068345824699787 312425 54 18261383417912832242 3383291 50 18410860954383194963 376196 1 17770221557747368669 4073 2 18410572882178676418 4144715 1 18412549812464017856 44880168 125 17532363163749934862 5104073 3 18337392746534152712 5364581 5 18270394035428920824 57527293 21 17915190228233046815 5969126 39 18129649928998377823 6009941 240 18340198601903809906 6371380 46 17907304256192988734 6691757 9 18335419015788060229 9981440 41 18271808969702815175 > 607.24 16.55 5 1.87 20.78 0.1 -0.94 1.75 6.84 -12.9 1.35 1.85 -0.27 1.33 > 1284.549 > 340.5 > 2 5 10 $$$$