70679953 -OEChem-05122406433D 98103 0 1 0 0 0 0 0999 V2000 -0.8228 0.7844 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4934 -1.1126 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 -2.9356 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -1.7708 2.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 0.7494 1.9014 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 -0.8645 -0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 2.6689 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -1.8146 1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 -0.3327 2.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -2.7961 -0.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.5009 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 0.9747 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -0.9974 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 0.5719 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 -1.3517 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 3.6608 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 1.3121 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 4.8467 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 4.1236 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 0.3219 1.6716 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2714 5.7206 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 4.9986 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 6.1777 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 1.0182 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -1.7366 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -1.1906 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 0.6297 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 1.1017 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6633 -1.9388 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.2504 3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 0.4825 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -3.2412 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 1.9990 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8458 -1.0536 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4601 -3.0469 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -2.5254 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -3.7987 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 0.7168 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -3.2123 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 2.2431 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 1.6107 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -2.2224 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -3.5449 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -1.9795 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -1.5077 -2.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 -1.0537 -2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.5785 -3.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -0.3566 -3.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 2.0537 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 0.5026 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 -1.5984 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -1.3426 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 1.0997 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3415 0.8582 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8984 -2.4376 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -0.9110 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 3.1797 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 1.7366 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 5.4635 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 4.4910 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 3.2610 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 4.6988 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 3.0062 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 0.5614 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 5.1728 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 6.5976 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 5.3697 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 4.3956 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 6.8611 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 6.7427 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 2.1084 2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 0.7789 3.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -1.2456 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -0.8273 4.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -3.7404 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -3.4284 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 -0.9096 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 2.4992 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 -1.6173 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6810 -0.5937 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9632 -0.2289 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4203 -3.5114 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 -2.6482 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8189 -3.8675 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8813 -2.9272 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1970 -3.3527 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7307 -1.7577 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -4.8872 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 -3.6190 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8264 0.2234 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 2.9326 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 1.8136 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 -4.2453 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 -2.8347 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -1.6643 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 -0.8794 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -0.0227 -4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.3711 -4.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 58 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 63 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 8 73 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 77 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 94 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 57 1 0 0 0 0 18 21 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 22 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 64 1 0 0 0 0 21 23 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 27 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 30 74 1 0 0 0 0 31 38 2 0 0 0 0 32 37 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 40 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 37 39 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 41 1 0 0 0 0 38 90 1 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 41 2 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 43 93 1 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 45 95 1 0 0 0 0 46 48 1 0 0 0 0 46 96 1 0 0 0 0 47 48 2 0 0 0 0 47 97 1 0 0 0 0 48 98 1 0 0 0 0 M END > 70679953 > 1.4 > 1 125 49 146 95 107 138 161 78 147 103 80 176 2 188 91 143 55 104 149 126 145 11 164 9 130 102 113 33 94 82 170 24 96 191 114 150 69 124 185 180 136 100 66 47 174 154 159 117 167 40 22 112 193 87 17 67 165 21 32 106 194 127 38 182 43 162 137 54 152 175 20 195 64 15 158 72 36 168 85 169 34 151 12 187 89 123 197 160 178 99 166 71 63 196 83 121 110 192 29 98 13 109 57 51 65 155 79 97 5 129 198 50 190 171 111 144 56 115 44 184 148 186 35 19 41 142 120 61 28 60 134 45 132 74 177 16 181 18 156 26 139 30 122 31 153 86 163 48 189 92 81 37 141 135 173 25 76 68 90 52 157 88 140 183 93 128 75 46 77 133 108 8 118 84 131 7 58 101 172 179 73 39 10 59 14 116 23 6 119 4 27 42 3 70 53 62 105 > 51 1 -0.57 10 0.03 11 0.33 14 0.3 15 0.3 16 0.3 17 0.57 2 -0.43 20 0.33 24 0.18 25 0.78 26 0.57 27 -0.18 29 0.28 3 -0.57 30 -0.3 31 -0.15 32 0.3 33 -0.15 37 0.18 38 -0.15 39 -0.18 4 -0.57 40 -0.15 41 -0.15 43 -0.3 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 5 -0.9 58 0.36 6 -0.66 63 0.37 7 -0.73 73 0.37 74 0.15 77 0.27 78 0.15 8 -0.73 9 0.03 90 0.15 91 0.15 92 0.15 93 0.15 94 0.27 95 0.15 96 0.15 97 0.15 98 0.15 > 17.4 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 4 29 34 35 36 hydrophobe 5 10 39 42 43 44 rings 5 9 27 28 30 31 rings 6 16 18 19 21 22 23 rings 6 28 31 33 38 40 41 rings 6 42 44 45 46 47 48 rings 6 6 11 12 13 14 15 rings > 48 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 04367D9100000001 > 92.2696 > 91.537 > 10169797 241 17463144775170850939 11828532 37 17969227904818129986 12120059 20 18116155657367394203 12355185 293 18260548892887683421 12633046 712 17556019078304873079 1361 2 18196371648508629908 13617811 41 18334580169825195765 14415361 349 17986380295582462535 14918310 93 18202003273840489620 15444296 9 18059848511108192126 15664445 248 18267022936867209669 15721738 202 16702031872051544986 19301679 30 18410572881730237917 20764821 26 18047476630469174956 3388396 114 17970377912676780748 4112364 45 15575277730736749558 513532 50 17894348891403599062 6700243 42 18342179942462012717 > 934.45 16.98 6.79 3.08 30.19 10.75 0.22 -16.41 3.55 4.93 2.62 -5.11 -0.52 2.46 > 2012.17 > 511.4 > 2 5 10 $$$$