60193659 -OEChem-04162408423D 68 72 0 1 0 0 0 0 0999 V2000 -2.5640 -3.3700 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 2.1488 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 3.5453 1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 -3.9257 -1.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 2.3777 0.8061 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 0.2188 1.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -2.6608 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.8566 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 1.9241 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 1.5538 1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.9138 1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -0.5916 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 -1.2451 0.8742 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3778 -1.4851 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -1.2130 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 0.9489 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 0.2053 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.5234 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 3.2778 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -2.0426 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 0.2535 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4916 0.8074 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.8232 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 3.9332 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -0.4062 -2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 0.1438 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -3.4569 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 0.1926 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.7478 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -3.0451 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.9132 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 5.5614 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -5.2395 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 2.6903 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 1.5495 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 0.9441 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 2.1476 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 0.3995 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 1.9489 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -1.5742 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -3.5020 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -0.8328 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 -1.6266 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -2.0585 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -0.2338 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 1.2972 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 1.8839 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8115 0.7026 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 0.1831 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 4.4537 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 3.1547 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 -0.2920 -3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7196 -1.4829 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6560 -0.9007 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4859 0.6411 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7986 -0.3494 -3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 1.2336 -2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -4.4481 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -1.4400 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -3.8579 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 5.7015 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 4.4020 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 4.8066 -3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 6.2588 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 6.1183 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 -5.7595 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -5.2280 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -5.8056 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 60 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 40 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 29 2 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60193659 > 1 > 1 33 31 30 15 22 29 34 38 23 35 13 9 39 27 37 2 24 8 20 32 25 36 11 28 17 26 19 14 7 16 4 18 21 6 3 10 12 5 > 30 1 -0.68 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.57 17 0.06 18 -0.15 19 0.57 2 -0.57 20 0.28 23 -0.15 24 0.06 27 -0.15 29 -0.15 3 -0.57 30 0.08 33 0.28 4 -0.36 41 0.27 49 0.15 5 -0.51 58 0.15 59 0.15 6 -0.66 60 0.4 7 0.03 8 0.16 9 0.22 > 9.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 15 18 rings 6 15 18 23 27 29 30 rings 6 17 21 22 25 26 28 rings 6 6 8 11 12 13 14 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B7B00000001 > 75.432 > 66.157 > 10290309 65 17764032767356229064 10556698 54 17608337209399777045 10930396 42 18048563029804468770 10940486 97 17769941181950489249 11045515 52 17979358560375150848 11093857 51 18124300872968806833 11331351 85 17556871217085582304 11477941 20 17907318563393410966 11578080 2 18115878566722954583 12788726 201 17398960375317675474 13149001 5 18334021562221373947 13540713 4 18115318889962316387 13540713 5 17917720063435114609 14068700 675 17702658835446261930 14114211 68 18268151040635678717 14117953 113 18410576206953089484 14347332 77 17549826586321863278 14508225 48 18196939859902444874 14556957 393 17903668210337316126 14739800 52 13839988819820059509 15082195 135 18411416258435304671 15163728 17 18045501065007299509 15361156 5 17552102618483360326 15439362 3 18409731759430126481 15775530 1 18262811781731894523 16628084 112 17329162268937952771 16988056 13 18264475213744020844 20775438 99 17912893293183424927 21344244 246 18343014497952670774 22182313 1 18261961872318117723 23559900 14 18412822503620821834 24771293 8 18129650912503203530 24771750 20 18192165995252469724 25025965 108 16482524237602693180 4015057 19 18338805515490805219 4017518 198 18128814326437369416 4394409 98 18118991280870257868 4616759 239 10814478131684439854 46194498 28 18334842919056037661 5081480 168 18336261237347547277 57527358 35 14327817059372513883 > 640.7 11.49 7.04 2.17 14.64 3.4 0.58 0.18 8.12 -16.94 3.88 1.44 0.56 1.11 > 1376.724 > 353.4 > 2 5 10 $$$$