11786977 -OEChem-04252404123D 75 79 0 0 0 0 0 0 0999 V2000 5.5523 -6.7171 2.8099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.0618 -0.3235 1.9495 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -5.5539 1.0029 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 3.4231 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -4.1511 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3929 1.7011 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5077 1.0128 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7931 -1.4934 1.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 4.0162 1.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 3.1869 -0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -0.2435 -2.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 0.8283 -1.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -0.5748 -0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -3.3859 -1.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 4.3949 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 4.1329 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 4.9951 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 3.3436 1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 4.1766 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 3.2783 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 3.0958 2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 4.0222 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 2.8002 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 1.5195 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 0.8967 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -0.2627 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 1.1739 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -1.2372 -2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -1.1814 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 0.2656 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 -0.8913 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -2.2998 -1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 0.5327 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 -0.4721 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -2.3241 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3776 -0.4953 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -3.5084 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9717 -0.4044 3.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -4.0436 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -3.4794 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -4.2975 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -5.4561 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 5.1183 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 3.5924 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 5.0953 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 6.0178 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 5.0693 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 2.3198 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 3.2827 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 4.7402 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 3.2031 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 2.2776 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 2.5740 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4948 2.7439 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 2.3392 3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 4.0360 3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 3.6143 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1896 3.9149 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2611 5.0889 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 2.0710 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.7282 -3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -1.6589 -3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -2.0774 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 -1.5906 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 -1.5142 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7527 -1.3138 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6432 0.4485 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 -1.5809 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0040 -1.4396 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8144 0.3233 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3461 0.4149 4.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9840 -0.3043 4.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 -1.3693 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -2.5267 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 -4.0432 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 36 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 42 1 0 0 0 0 4 23 2 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 33 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 12 24 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 65 1 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 M END > 11786977 > 1.4 > 15 52 7 47 14 113 111 65 103 107 105 101 18 29 95 98 24 69 63 117 109 10 78 124 56 35 55 34 115 72 48 88 36 83 16 26 76 28 91 77 39 112 13 94 121 106 41 79 68 46 90 59 51 17 89 53 23 96 84 66 80 114 99 119 120 86 61 31 45 67 54 116 100 60 97 75 85 87 43 102 74 104 92 50 49 58 110 64 118 27 71 81 20 108 19 73 122 22 62 25 70 6 32 5 38 30 82 93 21 42 33 12 40 11 44 4 37 57 123 2 9 8 1 3 > 45 1 -0.12 10 -0.73 11 0.31 12 -0.71 13 -0.73 14 -0.41 15 0.3 18 0.27 19 0.27 2 1.09 20 0.27 23 0.72 24 0.2 26 -0.15 27 -0.15 28 0.44 29 -0.15 3 -0.08 30 0.09 31 -0.15 32 0.11 33 0.54 34 0.3 35 -0.15 36 0.11 37 0.14 38 0.11 39 0.04 4 -0.57 40 -0.15 41 -0.15 42 0.16 5 -0.02 53 0.37 6 -0.57 60 0.15 63 0.15 64 0.15 65 0.37 68 0.15 7 -0.65 74 0.15 75 0.15 8 -0.65 9 -0.81 > 13.2 > 15 1 10 donor 1 12 acceptor 1 13 donor 1 14 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 20 21 22 hydrophobe 5 11 12 24 25 26 rings 5 3 39 40 41 42 rings 5 5 14 32 35 37 rings 6 25 26 27 29 30 31 rings 6 9 15 16 17 18 19 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00B3DAE10000000F > 53.7169 > 76.233 > 11297750 10 18115303363655509157 12047536 79 18342183229098502753 12758862 65 18262812769822864059 13008946 113 18410013191552396324 13008946 282 17988640797031492449 13008946 335 18127699437950811541 14395042 70 18342463655174551305 15664458 105 18265048038670669735 16090146 7 17543611484912232733 16096371 109 18337950211941418053 22889206 1 18410569617545004526 22956985 138 18335699382626753156 23523788 1 17822284717137819185 3418910 222 18050559644395113394 5385378 56 18129952281690028637 6376802 137 17972603177792679123 6679774 75 18043812203058224932 > 814.68 23.38 10.29 3.01 64.87 6.38 1.01 4.46 26.87 -34.33 6.42 2.3 1.81 -0.2 > 1710.165 > 464.9 > 2 5 10 $$$$