22612578 -OEChem-05112419513D 84 88 0 1 0 0 0 0 0999 V2000 5.1699 -5.3235 -0.4434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 2.4567 -0.7328 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 -1.5383 -2.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -3.5664 1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 -0.0247 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0039 -6.4605 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4945 -5.0306 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 0.0594 -0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 1.8586 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 1.7357 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 2.2688 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 1.5573 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6308 2.5718 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 1.4331 -0.8781 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4561 2.3487 2.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 3.3614 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 2.6554 2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 1.1542 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 2.0972 -2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -0.0381 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 1.3276 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -1.3145 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -2.0280 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -1.8391 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 2.0506 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 1.1879 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 0.5186 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 2.7430 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -0.5324 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -3.0773 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 -3.2663 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 3.7297 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 3.2793 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 -1.8472 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -3.7909 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -2.8947 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3472 2.8553 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 4.8858 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 -4.2280 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 4.0106 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 5.0115 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -1.8813 -3.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -3.2223 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9604 -5.2544 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 3.2359 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 0.5620 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 1.4117 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 3.1700 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1947 1.6373 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 0.4694 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 1.7825 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 3.2877 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 3.5048 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 4.3597 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 1.7207 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2962 3.2799 3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 3.1553 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 1.6000 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 2.0239 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 2.8738 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.2925 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 0.1170 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 0.8075 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 -0.1347 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 -0.7353 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -3.8159 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 3.8057 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 -2.2317 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7971 -1.6631 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -3.0523 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 -2.5115 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7865 2.0829 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 5.6737 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 -4.6303 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6854 -4.0821 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0790 4.1291 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1009 5.9010 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -1.3091 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 -1.6377 -2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -2.9478 -3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -3.7429 3.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 -2.1441 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -3.5300 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5115 -7.1202 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 42 1 0 0 0 0 4 30 1 0 0 0 0 4 43 1 0 0 0 0 5 26 2 0 0 0 0 6 44 1 0 0 0 0 6 84 1 0 0 0 0 7 44 2 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 60 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 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 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 33 2 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 37 2 0 0 0 0 29 34 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 35 2 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 38 2 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 36 39 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 40 1 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 38 73 1 0 0 0 0 39 44 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 22612578 > 1.4 > 4 54 74 24 9 60 50 67 66 59 73 72 58 71 70 15 46 65 38 30 31 56 62 47 18 49 39 17 5 68 25 36 27 11 32 22 42 45 14 6 53 61 63 29 43 64 55 33 21 44 23 20 37 34 69 48 28 1 40 12 13 16 51 7 52 57 41 35 8 26 2 3 19 10 > 42 1 -0.18 10 0.05 14 0.18 18 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 0.08 24 -0.15 25 -0.24 26 0.71 27 0.26 28 -0.15 3 -0.36 30 0.08 31 -0.15 33 -0.15 35 0.18 37 -0.15 38 -0.15 39 0.06 4 -0.36 40 -0.15 41 -0.15 42 0.28 43 0.28 44 0.66 5 -0.57 6 -0.65 60 0.37 61 0.15 66 0.15 67 0.15 7 -0.57 72 0.15 73 0.15 76 0.15 77 0.15 8 -0.57 84 0.5 9 -0.49 > 15.2 > 15 1 10 cation 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 44 anion 4 29 34 36 39 hydrophobe 5 10 25 28 32 33 rings 5 2 8 18 20 21 rings 6 11 12 13 15 16 17 rings 6 22 23 24 30 31 35 rings 6 28 32 37 38 40 41 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 01590A6200000004 > 106.1112 > 76.272 > 10050765 1 18408890607406725981 11093857 5 17750256779711986131 12717326 69 18408036304315648442 1361 4 18410296930413974167 13636023 51 18268706122098432156 14118638 360 18343024402210695341 15400415 2 18120379757723985413 19301679 30 18265060296523487983 32027 91 18122064200092306238 3411729 13 18341325605628459264 4073 2 18408327674533544557 50009960 94 18114729491221010794 5104073 3 18340491062748123833 6698420 124 18055928602438815305 9962374 69 17984969415340327188 > 866.93 23.85 9.5 2.25 21.65 11.15 -0.32 1.81 9.79 14.59 1.42 -4.81 0.55 4.73 > 1830.064 > 491.9 > 2 5 10 $$$$