69753760 -OEChem-04182420013D 75 79 0 1 0 0 0 0 0999 V2000 -3.3742 0.5178 -2.5455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -3.4499 -0.1756 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6738 -2.4309 0.4621 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -1.1006 0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.6843 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -4.7480 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 2.0875 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -3.5884 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 2.2502 -0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 5.1649 0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 4.5179 -0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -4.7312 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8150 -4.5492 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -6.0413 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -3.6427 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 -3.4956 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -6.0818 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 -2.3274 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -2.4271 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 -2.2232 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -0.2032 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 -0.8436 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 1.1696 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 1.4958 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 2.8420 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 2.1827 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 3.8740 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 3.5190 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 3.2357 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 2.2053 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 5.4167 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 1.4733 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 2.8920 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 2.1153 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 1.4283 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 2.8472 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 1.5569 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 0.9035 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3475 -0.4876 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3873 1.6872 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5811 -1.0950 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6208 1.0798 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7178 -0.3113 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -4.8204 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 -4.1643 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -5.5287 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -6.8832 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -6.2273 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -4.0682 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -2.6431 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -2.7281 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -4.3996 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -3.3703 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -5.2763 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -7.0306 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -6.0128 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -1.4710 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -2.9408 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 -2.2735 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -3.0379 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -0.3835 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 0.7002 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 1.9616 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 4.2931 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 1.5435 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 6.4584 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.9382 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 3.4588 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 3.3919 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 2.3720 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 0.8314 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 -1.1099 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3230 2.7718 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5059 1.6899 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6781 -0.7845 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 41 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 7 34 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 51 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 65 1 0 0 0 0 10 27 1 0 0 0 0 10 31 2 0 0 0 0 11 29 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 20 2 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 28 64 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 66 1 0 0 0 0 32 35 1 0 0 0 0 32 67 1 0 0 0 0 33 36 2 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 72 1 0 0 0 0 40 42 2 0 0 0 0 40 73 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > 69753760 > 1.6 > 1 105 103 8 3 39 58 70 74 17 10 2 67 54 86 14 16 106 69 15 64 79 61 68 76 41 52 21 49 107 91 77 80 35 73 50 11 63 101 56 98 75 81 12 6 32 95 7 93 84 72 99 66 20 24 102 90 108 55 47 19 9 59 97 27 26 18 83 78 44 71 25 60 100 96 51 109 92 85 53 62 82 87 40 94 43 46 31 36 57 65 28 89 34 38 37 45 4 5 33 104 48 22 30 42 13 88 23 29 > 54 1 -0.18 10 -0.62 11 -0.62 12 0.27 15 0.11 16 0.45 18 -0.04 19 0.11 2 1.09 20 -0.15 21 0.09 22 -0.15 23 0.05 24 -0.15 26 -0.15 27 0.31 28 -0.15 29 0.41 3 -0.19 30 0.1 31 0.47 32 -0.15 33 -0.15 34 0.08 35 0.18 36 -0.15 37 0.42 38 -0.14 39 -0.15 4 -0.28 40 -0.15 41 0.19 42 -0.15 43 -0.15 5 -0.65 51 0.36 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.9 9 -0.6 > 13 > 15 1 17 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 3 10 11 31 cation 3 9 11 29 cation 5 4 18 20 21 22 rings 6 10 11 25 27 29 31 rings 6 23 24 25 26 27 28 rings 6 30 32 33 34 35 36 rings 6 38 39 40 41 42 43 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 04285BA000000001 > 110.875 > 76.312 > 10075450 59 17769949978333447559 10653451 467 18187651279980958507 10908659 184 18262502707479644586 117089 54 17979919311527012174 11828042 200 17834404424271182646 13294257 79 18265618688963168702 1361 2 18409449163761610696 14004852 352 18341048519654625639 14295345 954 18333739030830122219 14918310 93 17967808315247650329 14940108 7 17915169333232612250 15145344 33 17986096423718640975 15320467 1 18338229342050237446 15538507 19 17110434196037208802 16112460 7 18412546543461330961 17852330 53 17913241740127663867 19301679 30 18338514136942670984 20764821 26 18336817642234915350 21792965 131 18197205061601135925 56611832 218 18117558642160991827 57676310 18 18339636871315684971 6176135 31 18337943606196963904 636783 129 18269288868041099929 9831232 110 18335140847646653981 99344 41 18411420605564453625 9961470 85 18337675346592120651 > 839.96 21.01 9.77 1.21 35.96 7.73 -0.65 -1.16 6.58 -14.88 -1.13 0.82 0.29 0.66 > 1793.652 > 473.5 > 2 5 10 $$$$