20894957 -OEChem-04232414073D 53 56 0 0 0 0 0 0 0999 V2000 0.8171 -1.3931 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 0.4628 -1.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 0.1383 0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 1.8901 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 0.6838 -0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -0.7645 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.4683 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 -1.5565 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 -0.3029 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 0.6773 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 2.3164 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 0.2518 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3960 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 1.9600 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 0.2662 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 3.6392 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 3.2785 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -0.1702 2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 4.1193 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -3.7063 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -1.8616 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 -0.1415 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -0.5778 3.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 -0.5633 2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -4.4824 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -2.6378 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -3.9481 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 0.7566 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 1.2661 -2.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 1.3273 -4.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -1.4769 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -0.2374 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 -0.8799 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -2.2056 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 1.3472 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 4.3036 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 3.6458 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -0.1777 3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 5.1448 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -4.1328 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.8436 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 -0.1616 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.9683 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -0.9040 4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -0.8805 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -5.5021 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -2.2210 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -4.5518 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 0.6032 -3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 2.2654 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 1.9979 -3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 1.6953 -4.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 0.3370 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 28 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 20894957 > 0.8 > 1 29 61 85 54 78 31 87 52 69 47 84 53 68 2 36 82 67 26 58 24 42 27 39 45 74 16 89 21 38 48 37 12 30 86 46 72 17 19 83 25 22 63 5 4 13 73 43 88 79 66 76 32 59 56 18 57 55 51 10 71 14 44 80 50 8 41 75 6 49 77 34 40 62 65 70 11 28 35 23 81 15 33 20 9 60 7 3 64 > 43 1 -0.57 10 0.36 11 0.18 12 0.09 13 -0.14 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.48 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 0.3 7 0.12 8 0.14 9 0.63 > 7 > 9 1 1 acceptor 1 2 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 donor 6 12 15 18 22 23 24 rings 6 13 20 21 25 26 27 rings 6 3 4 7 9 10 11 rings 6 7 11 14 16 17 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 013ED4ED00000001 > 91.4018 > 45.701 > 11578080 2 17313398802605547012 11582403 64 17462243024604492581 12160290 23 17475226285638752256 12788726 201 16606092649065972018 133893 2 18202002075576314231 13583140 156 17967809453335135570 1361 2 18193540393498632349 13911987 19 18337410261648247454 14114206 34 17257679727886618383 14537116 161 17254231702936245245 14659021 117 17039222118077328554 14747281 78 18189061906271189701 17138139 8 17201065148802441815 17921350 177 17971725862034227023 23419403 2 18115324318304852468 238 59 18265313131819245933 26353 1 17836914608187364156 35225 105 17483390107698245023 38695281 34 18198084640332618360 46194498 28 18262784212663654765 469060 322 17768229229529562662 550186 7 17458626786796084708 57527452 28 17269423830778693294 59025328 239 17696439950297621342 5951187 136 17392718559650456557 59755656 520 17768837568792475712 6669772 16 17982766183713014396 > 590.7 7.18 5.16 3.27 3.87 2.47 -1.18 -3.25 -0.92 -6.66 -2.77 5.99 -0.33 1.6 > 1288.918 > 316.7 > 2 5 10 $$$$