16745609 -OEChem-04242421163D 72 76 0 1 0 0 0 0 0999 V2000 3.2130 -0.1106 1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.8390 0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 2.4469 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 3.9467 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -0.1502 -1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8312 -4.3788 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -2.3797 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -0.5582 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 0.4045 1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6182 1.3056 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -0.1128 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 0.7974 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 2.1820 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -0.6353 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 1.7321 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.7047 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 1.2438 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 -0.9505 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 0.6430 2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 1.7292 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 3.5615 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -1.5370 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5744 2.2060 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 4.6593 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -1.7449 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 -2.2841 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.3448 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4647 2.7293 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 5.7918 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 -2.6997 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -3.2391 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 5.3054 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 -3.4469 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.8820 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 -1.0770 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -1.1907 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -1.5811 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -1.6947 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5248 -1.8899 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 -5.1072 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 -2.5548 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 2.7324 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 0.4505 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 2.0613 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 -2.0051 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 -0.2883 3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 1.3477 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 1.0456 3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 2.5555 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 0.9355 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0845 1.3806 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 3.0016 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 4.6542 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -1.1714 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -2.1297 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 3.5781 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4246 3.0633 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 1.9492 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 6.8322 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1456 -2.8576 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -3.7836 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 5.7698 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 -0.8494 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 -1.0456 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 -1.7080 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1814 -1.9331 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 -4.4485 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 -5.7105 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8783 -5.8036 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 -2.9527 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0288 -3.2943 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6757 -1.5999 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 32 1 0 0 0 0 5 27 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 39 1 0 0 0 0 7 41 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 34 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 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 M END > 16745609 > 1.2 > 2 8 9 15 21 13 22 10 19 14 18 16 12 23 5 17 4 11 20 7 6 3 1 > 49 1 -0.43 11 0.01 12 -0.04 13 0.06 14 0.49 15 0.49 16 -0.15 17 0.14 18 -0.05 2 -0.57 21 0.09 22 0.1 24 -0.15 25 -0.15 26 -0.15 27 0.63 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.01 33 0.08 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.28 40 0.28 41 0.28 42 0.15 45 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.36 8 -0.3 9 0.4 > 10.4 > 13 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 4 21 24 29 32 rings 6 22 25 26 30 31 33 rings 6 34 35 36 37 38 39 rings 6 8 10 11 12 16 18 rings 6 9 10 11 13 14 15 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00FF848900000002 > 144.003 > 66 > 10050765 1 18339360894113280433 10411042 1 18410011069879625610 11059845 2 17487644982128528523 11062273 23 18121213182230120176 11227688 84 18338221700692138143 11297750 10 18343010100439241568 11331351 85 18272943721220614121 117089 54 18410859896988615054 11756154 67 18408323268455988949 12120059 9 17917141694449283038 12643181 29 18341329994256594447 12758862 56 18335138683336253265 12788726 201 17971184833546827728 131258 43 18200321034357536700 13248334 5 17905890627805559208 13540713 4 18268128998436520577 13690498 29 18259982686963708791 13692115 27 18410288155589702939 13782708 43 18201156645555782890 13811026 1 18272084990202811478 14068700 675 18271813457553048291 14294032 229 18047476617252477032 14675019 173 18410295826264299397 15183329 4 16588023503210020610 15324884 4 18055884749645939665 15392192 29 18341898450600792933 15444296 121 18337678521248425697 15876981 60 18187936044733819996 16087824 20 18120374260118574825 17492 89 18267864072464069325 17686467 74 18413383247248085720 19303781 99 18198893893807907391 20775438 99 17615960449458232099 22311459 1 18265335006346309408 23576562 1 18113613526353960173 24771750 20 17322399654257814852 249057 3 18410856534835791633 255183 451 18339360889058235927 3504750 166 17755002122285988658 57527295 17 18120398671878976549 6058803 2 17607516931129080490 6698420 124 17337883621714521920 6700243 42 17913240627367319092 70251023 43 18265334104687669721 > 797.69 21.73 7.02 1.46 23.83 5.71 0.24 -29.99 -2.23 -10.01 -2.27 0.77 -0.08 -0.43 > 1750.787 > 428.8 > 2 5 10 $$$$