53301483 -OEChem-05042417423D 57 61 0 1 0 0 0 0 0999 V2000 1.9715 3.8022 2.7961 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -0.8272 -3.3334 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -3.0697 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 -0.7491 1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 -0.5022 -0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 0.5738 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 -0.3740 -0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1860 0.2316 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.6897 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 1.9537 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 1.6313 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 2.4936 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.0183 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 -0.5932 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 2.8376 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -1.9929 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 2.1845 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -0.0327 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 0.7351 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -1.2427 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 1.3525 -2.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 3.9998 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -1.9548 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 2.6139 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 0.1907 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 -1.7870 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.0703 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 4.6201 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -2.9507 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 -2.3161 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 -0.9776 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -1.6280 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -2.0940 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -2.6634 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6780 -1.7232 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 -1.2891 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 0.1414 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.8187 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 3.5502 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -1.6749 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 3.2624 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 1.6977 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 -1.8268 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 1.7852 -3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 4.3687 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 1.8133 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 0.7571 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 -2.7698 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 5.5141 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 -4.0034 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1549 -2.7763 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4872 -0.1055 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8696 -2.8491 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6719 -3.6254 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4576 -1.4984 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6737 -2.1732 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 0.0656 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 2 18 1 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 35 1 0 0 0 0 5 57 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 15 24 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 42 1 0 0 0 0 20 26 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 45 1 0 0 0 0 23 29 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 32 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 3 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 53301483 > 1 > 2 42 40 66 68 120 60 18 105 112 35 117 95 88 104 119 10 51 62 58 15 91 73 56 116 3 64 44 45 123 1 114 84 65 87 12 28 43 126 30 67 106 115 71 82 97 118 78 4 17 57 48 122 92 24 125 103 69 100 63 47 75 55 98 59 77 16 23 101 108 11 6 96 93 124 52 102 110 25 29 113 111 99 19 79 32 20 26 109 14 39 81 27 49 83 85 34 9 74 107 121 38 7 61 76 94 89 37 70 90 53 54 41 22 80 46 33 13 86 31 8 21 72 50 5 36 > 50 1 -0.08 10 0.15 11 0.03 12 -0.18 13 0.1 14 -0.15 15 -0.05 16 0.59 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.11 25 -0.15 26 -0.15 27 0.07 28 -0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.07 33 -0.2 34 0.2 35 0.28 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 57 0.4 6 -0.57 7 0.51 8 -0.14 9 0.06 > 6.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 5 1 15 22 24 28 rings 5 4 23 29 30 31 rings 6 13 19 20 25 26 27 rings 6 6 7 8 10 11 12 rings 6 8 11 14 17 18 21 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D50EB00000002 > 89.3007 > 50.773 > 10032420 55 17821729433617113155 10190206 1 13551483569850804641 11297750 10 18261392290750827809 11331351 85 17274558533158728160 12160290 23 17554347821116268228 12293681 25 18191004902399531533 12342043 65 18188500197531343139 12608794 3 17988925604622853423 12788726 201 17909255889437285480 12988421 55 17265794583234862400 13383668 251 18126554854815074962 133893 2 17773866682979145897 13540713 4 18261942063992654565 13673619 4 18187659023923070155 14068700 675 18261407632896066730 14955137 171 17845396416983117533 15021287 119 17847063285464374835 15064986 266 18336832987736404588 15347590 135 18409163313026044586 15448158 6 18260555553644124123 15775530 1 18189317130518146841 16114785 44 16126970664726686889 17980427 23 16415194615643941120 19319366 153 17326320036218353621 20775438 99 17550906662879403231 21796203 349 18130241440014649614 21927370 108 18200887175708379744 22182313 1 18043797891979430517 23559900 14 18114732828251837428 244849 19 18264192764273385401 70634741 139 18041006142041788454 > 694.27 16.48 4.87 2.61 30.45 5.08 -0.82 -19.83 -1.47 2.34 3.22 -5.22 0.96 4.89 > 1514.144 > 380.5 > 2 5 10 $$$$