44490542 -OEChem-03292404323D 75 78 0 1 0 0 0 0 0999 V2000 -1.2614 -1.3936 9.4607 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -0.9579 3.7565 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -1.2036 -5.5933 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 0.7628 0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 3.2157 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 6.1084 0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 0.3699 3.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -2.1210 3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -2.1052 -6.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 0.2042 -5.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -2.0183 -4.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 3.0247 -0.9933 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -1.0716 2.7109 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0005 -1.3900 -4.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 -3.2577 -4.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 1.7704 0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8626 0.5078 1.0316 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5808 2.2207 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.1322 2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 4.4576 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1921 1.5346 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 2.5262 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 0.2255 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 1.0651 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 4.9136 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 5.2233 -2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -2.3136 2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 0.5325 -2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -1.1452 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -0.8406 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -1.0808 5.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -1.6771 -1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -2.3301 5.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 0.0718 6.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -1.8376 -4.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -2.4269 7.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -0.0249 7.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -1.2743 7.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -1.1813 -4.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -3.1255 -4.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 0.1805 -5.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 -4.2706 -4.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 2.5894 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -0.3376 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 1.3510 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 2.8300 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.9692 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 -0.0506 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 4.6651 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 1.3572 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 2.4121 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 0.6764 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 5.1079 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 4.1630 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 4.8190 -2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 6.2751 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 5.2165 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -2.2851 3.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -2.4205 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 -3.1932 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 1.1969 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -1.8050 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 -2.7448 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 6.3617 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -2.3215 -4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -3.2408 5.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 1.0544 5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -3.4071 7.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.8815 7.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 0.9151 -4.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 0.3032 -4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.4104 -6.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -5.1923 -4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 -4.1455 -4.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -4.4145 -3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 9 2 0 0 0 0 3 10 2 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 25 1 0 0 0 0 6 64 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 30 1 0 0 0 0 14 65 1 0 0 0 0 15 40 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 63 1 0 0 0 0 33 36 1 0 0 0 0 33 66 1 0 0 0 0 34 37 2 0 0 0 0 34 67 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 38 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > 44490542 > 1.4 > 1 149 173 82 158 87 4 125 90 142 165 17 133 170 145 161 111 101 38 137 171 108 44 154 174 23 167 77 126 168 156 39 122 80 64 93 97 175 160 36 49 65 136 143 131 169 71 50 115 139 147 46 35 118 70 176 68 26 177 73 112 123 104 63 144 106 88 109 47 134 113 119 58 148 172 89 102 81 128 62 159 141 116 32 9 140 135 25 163 10 153 179 34 69 164 121 72 61 48 74 37 56 42 107 120 155 45 127 124 33 53 21 31 162 78 178 79 55 85 83 138 15 57 67 150 157 22 40 84 24 92 51 114 43 98 146 95 129 66 52 76 16 12 132 60 110 14 54 8 7 130 5 27 19 100 86 152 105 41 166 91 59 20 96 13 94 117 29 151 75 99 3 11 103 18 2 28 30 6 > 48 1 -0.18 10 -0.65 11 -0.02 12 -0.66 13 -0.85 14 -0.76 15 -0.41 17 0.28 18 0.3 19 0.36 2 1.45 20 0.3 22 0.54 23 0.08 24 0.09 25 0.28 27 0.36 28 -0.15 29 -0.15 3 1.5 30 0.2 31 -0.01 32 -0.15 33 -0.15 34 -0.15 35 -0.06 36 -0.15 37 -0.15 38 0.18 39 -0.04 4 -0.36 40 0.11 41 0.18 42 0.18 5 -0.57 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.4 65 0.42 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.65 8 -0.65 9 -0.65 > 10 > 13 1 10 acceptor 1 14 donor 1 15 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 15 35 39 40 rings 6 23 24 28 29 30 32 rings 6 31 33 34 36 37 38 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02A6DF2E00000001 > 110.8256 > 66.017 > 11488393 25 15736470524266306357 11672396 43 15893248706313371010 12128747 34 13603774431729216550 12788726 201 15169004704906701407 14400156 147 15439811125347863771 14932701 244 15887619150996439475 15064986 266 15892404264223643266 19611394 137 15598820387341546305 21033648 29 15760145320436449279 22440779 20 15749695416440730069 23559900 14 15155222395683217038 3418910 222 16030046636159016528 469060 322 16252979241265807977 513202 73 15819781564285479469 58083652 198 15597977091897972708 > 807.03 18.59 6.03 2.27 35.33 9.78 1 -20.87 2.92 -5.58 0.35 -1.98 -0.38 0.97 > 1676.713 > 462.3 > 2 5 10 $$$$