46889669 -OEChem-04182421423D 66 69 0 1 0 0 0 0 0999 V2000 1.0267 1.8281 -1.7384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 -1.7818 2.4883 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 0.3678 2.8117 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -0.4971 1.5029 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 2.0672 -2.9887 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 2.3606 -2.5630 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 3.2248 -1.2537 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 1.3845 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -2.1449 -2.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -0.2320 0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 -1.5816 0.2183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -1.8314 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 1.0372 0.1954 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0681 -0.4260 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 1.1039 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 -1.1639 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -2.4922 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -0.5660 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -1.3517 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -2.0585 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 0.4310 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -1.1827 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 0.1086 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -3.7964 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 -2.8762 -2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -2.1076 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -0.1845 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -1.4821 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 1.1353 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -1.4660 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 0.8523 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 -0.4453 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 0.7218 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 1.9648 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 1.2811 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 -0.5837 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 2.1005 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 2.9399 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 2.2564 2.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 3.0858 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 1.7126 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9408 -0.7472 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -0.6191 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 1.2892 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 1.8896 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -2.1142 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -1.3607 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 1.4398 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -4.2921 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -4.5013 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -3.7154 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -3.7548 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -3.1249 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -2.0819 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5805 2.3157 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -3.1352 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 -0.0687 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -2.3808 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 -2.3578 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.3528 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -0.6043 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 1.5304 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 0.6578 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 3.5963 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 2.3722 3.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 3.8453 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 55 1 0 0 0 0 9 20 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 32 2 0 0 0 0 28 58 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 62 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 35 63 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > 46889669 > 1 > 1 51 44 52 35 47 28 19 64 56 42 37 17 36 40 41 54 63 33 53 45 59 60 34 58 67 11 27 29 26 65 31 38 62 68 57 13 66 46 43 16 21 50 6 25 49 55 22 30 5 9 10 61 14 48 23 18 4 8 39 32 3 2 15 24 20 7 12 > 45 1 -0.18 10 -0.84 11 -0.48 12 -0.62 13 0.28 15 0.37 16 0.37 17 0.2 18 0.41 19 -0.14 2 -0.34 20 0.57 21 -0.15 22 0.12 26 0.16 27 -0.15 28 -0.15 3 -0.34 30 0.3 31 -0.14 32 -0.14 33 -0.15 34 0.18 35 -0.15 36 1.16 37 1.16 38 -0.15 39 -0.15 4 -0.34 40 -0.15 48 0.15 5 -0.34 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.34 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.34 8 -0.68 9 -0.57 > 9 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 12 18 cation 3 17 24 25 hydrophobe 5 10 13 14 15 16 rings 6 12 18 21 22 23 26 rings 6 19 27 28 31 32 33 rings 6 29 34 35 38 39 40 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7AC500000001 > 149.9794 > 45.671 > 10165383 225 18413670202117918435 10290309 65 18338516335475127782 11135926 11 18060698365130616182 12107698 1 17385728023550085709 12156800 1 12691891122238959853 12788726 201 17702933722354434544 13726171 33 18115867404093370705 13911987 19 18201144461012483151 14394314 77 17917441890945441553 14840074 17 18202006525320649586 14856354 85 17846222197502149581 15183329 4 17989201547660489886 15274700 242 18269838605978890618 15276724 80 18272653442088220072 15781502 13 17316512726904583563 15849732 13 18131079254863636315 16110190 28 18270967945959032898 18603816 31 15267341795722820894 19958102 18 18201157629952067886 21033648 29 18339905048994038833 21792961 116 18336260146536467306 21814621 53 17604143706516483274 2818148 4 17973450098478137367 469060 322 17531825557712406793 5265222 85 18409725201373209892 56638632 10 17917990564828295569 57527306 92 17060345098377962505 6009941 240 17458620064818305366 70251023 43 17481965140587215606 7226269 152 18272084998634133258 > 754.73 15.88 3.72 2.43 28.01 0.33 0.37 -0.93 -1.95 -2.44 0.81 -4.33 -1.12 1.05 > 1635.811 > 419.4 > 2 5 10 $$$$