69608223 -OEChem-03292408493D 68 71 0 0 0 0 0 0 0999 V2000 -5.0486 -1.3883 -1.6409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.4334 2.5487 -3.0449 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 2.7843 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0720 2.7415 -1.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 0.0512 0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -2.0006 0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3761 4.0857 0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -4.1979 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -5.3082 -0.8076 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 -0.5211 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 0.4124 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -0.5632 -2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 -1.9460 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 -0.0889 -1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 1.5260 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 0.1518 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 1.8285 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 2.3794 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 1.0050 1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 2.1188 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -0.9846 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 -1.9382 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6926 3.1635 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -3.0734 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -3.1278 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 -1.4860 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -4.2040 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -0.4610 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -1.6661 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -0.7933 2.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 1.4616 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -1.1536 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -0.2808 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2361 1.9275 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -5.2379 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2577 2.0235 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3695 2.2642 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4125 2.4565 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5245 2.6972 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5459 2.7934 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 0.4516 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -1.0960 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.0707 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -2.4966 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0691 -1.9257 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 -2.5748 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3387 -0.3726 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 0.8134 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 -0.8050 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 1.0186 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 2.3046 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 3.2653 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 0.8168 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 2.7846 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -1.5907 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 -4.2697 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 4.4046 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2576 4.4766 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -2.1925 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -0.6481 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 1.9944 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 1.6913 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 0.2480 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -6.1107 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3804 1.7651 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3676 2.1924 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4072 2.9591 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4450 3.1303 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 38 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 55 1 0 0 0 0 7 23 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 8 25 2 0 0 0 0 8 35 1 0 0 0 0 9 27 1 0 0 0 0 9 35 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 3 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 37 39 2 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > 69608223 > 1 > 1 95 90 82 105 59 76 86 66 106 78 40 61 20 13 46 44 12 83 71 17 31 98 34 93 97 48 94 104 28 29 80 74 8 11 39 53 54 38 99 87 63 19 96 92 41 27 75 50 2 5 58 10 37 49 30 3 101 56 102 62 42 9 26 85 79 45 84 36 103 25 21 57 81 67 15 100 65 7 23 88 89 33 22 18 72 77 68 69 24 16 35 52 14 91 55 64 60 51 4 70 6 73 47 32 43 > 52 1 -0.18 10 0.14 11 -0.14 15 -0.14 16 0.07 17 0.42 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.07 22 -0.07 23 0.78 24 0.07 25 0.41 26 0.1 27 0.16 28 0.08 29 -0.15 3 -0.43 30 -0.15 31 0.42 32 0.18 33 -0.15 34 -0.14 35 0.47 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.57 40 -0.15 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.37 58 0.37 59 0.15 6 -0.6 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.8 8 -0.62 9 -0.62 > 9 > 11 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 6 8 25 cation 3 8 9 35 cation 4 10 12 13 14 hydrophobe 6 11 15 16 18 19 20 rings 6 26 28 29 30 32 33 rings 6 34 36 37 38 39 40 rings 6 8 9 24 25 27 35 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0426231F00000001 > 175.6125 > 55.957 > 10533779 1 18408879650692810180 11297010 23 18130229237781116478 11421887 103 18261664948007810541 11607047 141 17749382617551688776 11621639 179 18335428933416446158 117089 54 9439413431867016564 12124843 1 17917715720647625902 12522641 68 18131071584179302726 13560911 23 16661223562763790627 13782708 43 11527937947051070779 14359421 15 12823301174125195917 15082195 135 18128815236279671675 15198563 99 17696744837606442615 15350500 55 18187364341631819481 16728433 281 18338231682200531998 17899979 129 18342176622652687811 19303781 99 9655296990793372368 21033648 29 18040155123524772530 23516275 100 18114739327092043605 23528521 120 18261101935227414853 25242607 90 7925629977414525048 3534868 343 17343220719653683563 354706 132 18269557306853219302 3918712 181 18409730659839208808 4516262 110 18411980218460024685 5372103 7 18410294705124919337 > 780.25 31.44 6.17 1.97 27.33 5.84 -0.44 -53.33 -11.71 -4.39 -1.08 1.36 -0.95 2.54 > 1684.246 > 427.6 > 2 5 10 $$$$