69608196 -OEChem-04172421343D 68 71 0 0 0 0 0 0 0999 V2000 4.0881 1.6613 -1.8048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -2.4664 -2.4194 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 -2.9580 1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -3.3917 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 0.6996 0.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -3.3763 -0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 2.7410 0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 4.7459 -0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 5.6715 -1.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -3.6873 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 -3.7359 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -5.0476 -1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -2.6029 -2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 -3.1853 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -1.7621 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -3.2550 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -0.7214 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 -1.4813 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 0.6002 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6726 -0.1597 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 0.8811 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 1.6670 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 2.5639 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 3.6318 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 2.2257 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 3.7394 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 1.2031 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.6569 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 -1.2406 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 2.1978 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 1.7427 1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 1.6865 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 1.2311 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -1.5885 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 -1.4359 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 4.6367 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4471 -2.1316 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 -1.9792 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 -2.3269 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 5.6638 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -3.9275 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1299 -4.5715 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2385 -2.7961 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -5.3509 -2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -5.8271 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -5.0431 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -2.7933 -3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -2.5511 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -1.6103 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 -3.3927 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -3.9205 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -0.8960 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 -2.2835 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6474 0.0589 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 1.9061 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -2.8763 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -1.2573 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -0.6882 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 2.4706 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 2.5594 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 1.7615 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 0.8680 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4151 -1.4424 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 -1.1680 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 4.6497 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4001 -2.1311 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 -2.7498 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 6.4832 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 37 1 0 0 0 0 3 16 1 0 0 0 0 3 56 1 0 0 0 0 4 16 2 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 59 1 0 0 0 0 8 26 2 0 0 0 0 8 40 1 0 0 0 0 9 36 1 0 0 0 0 9 40 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 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 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 52 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 36 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > 69608196 > 1.4 > 1 25 81 69 44 48 7 41 98 30 88 65 28 75 97 67 78 40 77 62 82 38 15 23 3 39 56 20 2 53 32 19 95 76 72 66 63 8 71 37 54 36 27 31 60 90 85 49 11 55 51 45 84 96 61 43 17 13 57 35 22 14 74 52 58 87 47 79 18 33 4 68 70 64 16 42 50 93 83 10 21 9 5 29 80 46 73 86 59 26 34 92 94 89 24 12 6 91 > 52 1 -0.18 10 0.3 14 0.44 15 -0.14 16 0.78 17 -0.15 18 -0.15 19 0.07 2 -0.19 20 -0.15 21 -0.15 22 -0.07 23 -0.07 24 0.07 25 0.1 26 0.41 27 0.08 28 0.42 29 -0.14 3 -0.65 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 -0.15 36 0.16 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 0.47 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 59 0.4 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.6 8 -0.62 9 -0.62 > 9 > 11 1 4 acceptor 1 5 acceptor 1 7 donor 3 3 4 16 anion 3 7 8 26 cation 3 8 9 40 cation 4 10 11 12 13 hydrophobe 6 15 17 18 19 20 21 rings 6 25 27 30 31 32 33 rings 6 29 34 35 37 38 39 rings 6 8 9 24 26 36 40 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0426230400000001 > 135.4057 > 55.957 > 10290309 65 17981326690220652038 10462674 296 18267573796567184355 10622 236 17837768190863483607 11069576 57 17472968984389146413 11136131 41 17764025070584904204 117089 54 18263934391451533035 11763389 116 18267863878990178431 12355185 293 18341901749684588022 12633046 712 17680154259298824859 13383668 90 17678748821698209924 13553643 44 17773607027254146374 13690498 29 18261674779419091360 13692115 46 18190176794077018797 13782708 43 18343297055519960592 13947930 73 18202846539446053700 14117953 113 18336257969447139869 14178184 131 18342172254560353402 16989713 51 18336825295581644300 19303781 99 18186515527593004378 25223398 141 18263078834472428460 3534868 343 16974194264126215583 4017518 198 18198054786753668621 42767 24 18412821396263687762 44880168 125 18272086110840759251 57816373 69 18343300405240971369 6201460 15 18053099820353954575 > 780.25 21.96 8.36 2.12 41.9 6.09 -0.48 -27.39 3.2 -9.74 -6.04 -0.36 -0.68 -0.5 > 1676.559 > 429.3 > 2 5 10 $$$$