60185657 -OEChem-04252407223D 95100 0 1 0 0 0 0 0999 V2000 3.3010 4.3416 -0.4000 S 0 0 2 0 0 0 0 0 0 0 0 0 2.3872 5.3422 -1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 1.8513 -2.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 1.0383 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 3.0299 0.2634 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.6112 -1.3201 0.2406 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.2242 -0.8979 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -0.2485 -0.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 1.6731 -0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5136 -3.8871 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 1.1751 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -1.3633 -0.9057 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1582 3.1869 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 2.0504 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 -4.5617 2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -2.4808 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -0.3737 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -1.5659 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1126 -3.4836 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 -2.1443 2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6492 -0.1300 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 1.7659 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 4.9907 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 0.0400 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1766 -4.6000 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 1.7987 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3588 -1.1425 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.6357 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 1.7447 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 0.2893 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -0.9667 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 5.7329 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 3.8105 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 5.9452 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8112 -0.8439 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 -3.8892 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -1.6423 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.2649 -2.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -2.6159 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2371 0.4769 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7308 -1.8879 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 -3.3083 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -2.2387 -3.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -2.9141 -2.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5829 0.7536 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0766 -1.6111 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5024 -0.2904 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 1.0356 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -3.8266 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 -2.3095 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.1171 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 4.1198 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4586 -4.8504 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 -5.4612 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -1.7515 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 -2.4689 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 -0.8422 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 0.5632 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -2.5897 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -0.8900 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1897 -3.5596 3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 -3.5898 4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -1.6084 3.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6084 -1.5007 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5960 -0.0143 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4404 0.7875 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 2.5931 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 0.9027 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 -5.6207 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 -4.6917 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 2.4812 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 -1.4619 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 -0.3419 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2896 -2.0551 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 2.5472 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 0.7923 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 6.1520 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 5.0660 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 6.5619 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 4.1562 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 2.9933 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 3.4140 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 6.3709 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 5.4696 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 6.7904 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.4223 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -0.7461 -3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 1.8056 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5367 1.3030 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4115 -2.9212 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -2.4701 -4.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -3.6701 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9151 1.7820 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7927 -2.4239 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5502 -0.0749 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 3 29 1 0 0 0 0 3 88 1 0 0 0 0 4 30 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 72 1 0 0 0 0 8 24 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 48 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 49 1 0 0 0 0 11 14 1 0 0 0 0 11 24 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 26 2 0 0 0 0 15 19 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 20 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 21 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 29 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 31 1 0 0 0 0 25 36 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 27 35 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 30 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 42 3 0 0 0 0 37 39 2 0 0 0 0 37 86 1 0 0 0 0 38 43 1 0 0 0 0 38 87 1 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 40 89 1 0 0 0 0 41 46 2 0 0 0 0 41 90 1 0 0 0 0 43 44 2 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 47 2 0 0 0 0 45 93 1 0 0 0 0 46 47 1 0 0 0 0 46 94 1 0 0 0 0 47 95 1 0 0 0 0 M END > 60185657 > 1.4 > 1 87 43 69 88 47 53 95 41 5 78 25 70 40 60 79 58 84 29 75 73 14 22 46 72 39 26 57 11 63 91 68 24 18 74 85 92 94 17 64 93 81 33 35 3 55 10 45 83 31 61 6 76 2 30 80 27 62 77 13 36 56 21 4 44 8 52 96 34 15 86 82 16 89 97 66 9 50 65 32 54 12 67 28 42 90 51 37 23 7 59 19 38 49 71 48 20 > 48 1 0.37 11 -0.14 12 0.3 13 0.41 14 -0.14 18 0.27 2 -0.5 21 0.27 23 0.19 24 0.31 25 0.2 26 -0.15 27 0.41 28 0.4 29 0.28 3 -0.68 30 0.54 35 -0.14 36 -0.2 37 -0.15 38 -0.15 39 0.07 4 -0.57 40 -0.15 41 -0.15 42 -0.07 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 5 -0.6 6 -0.81 7 -0.73 71 0.15 72 0.37 8 -0.62 86 0.15 87 0.15 88 0.4 89 0.15 9 0.41 90 0.15 91 0.15 92 0.15 93 0.15 94 0.15 95 0.15 > 13.6 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 4 23 32 33 34 hydrophobe 5 10 15 16 19 20 rings 5 5 9 11 13 14 rings 5 6 12 17 18 21 rings 6 31 37 38 39 43 44 rings 6 35 40 41 45 46 47 rings 6 8 11 14 24 26 28 rings > 47 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 03965C3900000001 > 141.3912 > 66.054 > 11181472 205 17774182153866755137 11297750 10 18262234422073673869 11607047 141 18334572456111860017 11607047 191 16844155956761122592 12758862 56 18267022748336846803 13008946 282 17846776338910820393 14347424 109 18343310271450353895 15160629 178 18269823359229954968 15664458 105 18338506465607866571 19315092 285 17749952134209970134 4073 2 18126574655405664919 4149490 64 18186522103293883859 50009960 94 18337942489522362903 9962374 69 18343297077142665551 > 933.56 31.63 8.01 3 103.97 9.84 0.49 -29.04 -26.36 -26.79 -4.22 -7.26 -2.66 -3.16 > 1992.769 > 520.3 > 2 5 10 $$$$