58650023 -OEChem-04242423313D 94 96 0 1 0 0 0 0 0999 V2000 -2.9638 -4.2516 -2.4408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 1.0167 -0.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 1.4527 1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -3.9238 1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 2.3556 0.4161 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3678 2.8678 -0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 0.8588 -0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 -3.5659 0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -3.0420 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 2.7877 0.8072 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4344 2.3741 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 2.8737 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 2.8728 3.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 2.4387 2.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 2.7912 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 2.1170 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 2.4339 -1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9630 4.2374 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 1.8613 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 3.6194 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 -0.0466 -0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3815 1.5543 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 0.6714 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 4.4817 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 4.4961 -2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -1.1759 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -4.4789 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -2.9483 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 0.9805 -2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -3.7496 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -2.1785 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -0.3188 1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 1.8445 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -2.4641 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 -3.3804 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 -2.7279 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -3.0808 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -3.2243 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 -1.9006 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 -2.8935 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 -1.5697 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 -2.0662 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 3.8777 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 2.7644 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 1.2799 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 3.9686 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 2.5127 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 3.9668 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 2.4820 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 1.3477 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 2.8691 3.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 2.7314 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.8049 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 3.7251 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 4.3613 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 4.9233 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 4.5947 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 1.9031 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 0.8223 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 2.1305 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 3.2840 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -0.4377 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 1.0905 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 5.2436 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 3.8993 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 5.0127 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 5.2855 -3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 3.8957 -3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 4.9770 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -0.9144 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -4.9220 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -5.2949 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -3.7573 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -2.2793 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 1.6554 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 1.2994 -2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -0.0043 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -4.4825 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -3.0272 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -1.3193 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -1.8038 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7230 -0.8266 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6408 0.1994 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -1.0799 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 1.5001 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 2.6019 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 2.3321 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -3.9023 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -2.3723 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -3.4864 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -1.4942 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5947 -3.2714 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -0.9214 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 -1.8067 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 35 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 54 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 35 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 52 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 21 62 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 34 2 0 0 0 0 26 70 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 91 1 0 0 0 0 40 42 1 0 0 0 0 40 92 1 0 0 0 0 41 42 2 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 M END > 58650023 > 1.4 > 1 142 128 76 156 22 47 65 95 131 92 86 111 141 143 2 107 122 110 150 53 126 43 81 87 31 18 85 14 4 151 62 118 55 88 67 27 98 147 69 10 15 89 101 7 103 115 40 73 45 66 79 71 137 58 11 59 28 23 70 24 99 72 57 90 140 123 138 6 42 134 83 50 35 152 25 13 104 133 75 3 84 139 9 78 12 29 119 74 63 82 49 56 108 61 117 94 96 32 30 21 113 60 135 46 130 155 100 124 145 38 153 33 68 91 132 26 97 80 39 148 102 77 144 20 16 36 52 114 41 37 106 51 44 125 19 54 64 136 112 129 121 17 120 149 154 93 109 105 34 127 48 146 5 8 116 > 37 1 -0.18 10 0.33 12 0.27 15 0.27 16 0.57 17 0.36 2 -0.57 21 0.44 22 0.57 26 -0.29 27 0.3 28 0.3 29 0.3 3 -0.57 30 0.37 31 0.37 34 -0.12 35 0.62 36 0.1 37 0.14 38 0.18 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.81 54 0.37 6 -0.73 7 -0.66 70 0.15 8 -0.66 9 -0.84 91 0.15 92 0.15 93 0.15 94 0.15 > 15.4 > 13 1 2 acceptor 1 3 acceptor 1 37 hydrophobe 1 4 acceptor 1 5 cation 1 6 donor 1 9 cation 3 15 18 19 hydrophobe 3 20 24 25 hydrophobe 3 23 32 33 hydrophobe 6 36 38 39 40 41 42 rings 6 5 10 11 12 13 14 rings 6 8 9 27 28 30 31 rings > 42 > 2 > 1 > 1 > 0 > 0 > 1 > 2 > 037EEDA700000001 > 116.2686 > 65.971 > 10190206 1 17685241730245805388 10675989 125 18120653784371836125 11227688 84 16325398222674279718 11513181 2 18059585667156962294 12156800 1 17981004705143418019 12788726 201 17984157112233295885 13560911 43 18043237136158335171 1361 2 18119240671391356853 140371 6 18265336286415479058 14068700 675 18196923586381779398 15001296 14 18337958990701194179 15264996 151 18041837303801491987 15320467 1 18335980990356825758 15351339 4 18337936966214694051 20764821 26 18263085413945334758 22019808 20 17754141448856675269 3027735 51 18410295843728842907 45266715 3 16976430645729325623 463206 1 18193272983943768476 50150288 127 17485970503007621713 6371009 1 18264480848777529158 653340 110 18343579651092303538 66674814 147 17977080393915621501 9982175 49 18263095451347254552 > 823.7 11.77 8.33 2.35 3.93 1 -0.56 0.6 -0.94 -3.23 1.51 -1.01 -1.71 -3.88 > 1676.757 > 479.3 > 2 5 10 $$$$