54649342 -OEChem-03292409153D 73 76 0 1 0 0 0 0 0999 V2000 -3.5225 -2.8505 -0.5964 S 0 0 2 0 0 0 0 0 0 0 0 0 -3.7824 -3.3668 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 0.1595 2.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.2594 -1.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 0.2572 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 -2.3356 -0.3415 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0897 0.0418 -0.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -0.1177 -0.8528 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -0.9139 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1300 -0.8441 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -2.9642 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -2.0312 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -0.5370 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -4.2725 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 0.1673 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 -2.2068 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -0.1963 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -5.4815 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -4.5662 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -3.9132 1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 1.4617 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -1.1379 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 2.2650 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 3.5169 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 4.3662 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 1.9104 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 3.7987 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -1.2325 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 4.9968 -1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 6.2328 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 5.7078 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 3.9656 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 3.1625 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.0490 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -0.5570 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3938 -0.1767 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -0.2744 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -3.0561 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -3.9344 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -1.2809 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.3553 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -3.1324 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 0.6544 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -1.0247 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 -6.3290 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -5.3205 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -5.8153 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 -5.4251 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -3.7104 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 -4.7950 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -4.7466 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -3.0659 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -3.8066 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.9167 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 1.2964 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 2.9831 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 3.4377 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 4.9776 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 4.9852 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 7.0209 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 6.6277 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 0.3979 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 6.3610 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 4.9309 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 3.5101 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 0.6909 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0042 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3653 -0.6303 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.5132 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -1.5958 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 0.4827 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4697 -0.1172 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1142 -1.1999 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 3 17 1 0 0 0 0 3 62 1 0 0 0 0 4 28 2 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 22 2 0 0 0 0 8 28 1 0 0 0 0 8 34 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 42 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 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 32 2 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 33 2 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 54649342 > 1.2 > 1 6 10 12 5 15 16 3 14 2 9 11 7 8 13 4 > 38 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.5 22 0.4 23 -0.15 24 0.03 25 -0.17 26 -0.15 27 0.14 28 0.54 3 -0.68 30 0.14 31 -0.29 32 -0.15 33 -0.15 34 0.3 35 0.28 36 0.28 4 -0.57 42 0.15 5 -0.56 54 0.15 55 0.15 6 -0.6 62 0.4 63 0.15 64 0.15 65 0.15 66 0.37 7 -0.62 8 -0.73 9 0.41 > 12.2 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 25 27 29 30 31 rings 5 6 9 10 11 12 rings 6 21 23 24 26 32 33 rings 6 7 10 12 15 16 22 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0341E1FE00000001 > 111.7955 > 55.903 > 10290309 65 18123202203317566438 11049842 53 16325693570395829816 12741549 16 17970059148345593486 12788726 201 18334851688883526467 13140716 1 18200051602173523254 14415360 78 18128256684204430793 15444296 8 18047717607502615224 16114785 44 18267581317175635229 20642791 105 18411411792407665068 21049683 271 17908154513973142188 21304303 282 18264194821140642966 23929065 36 18339623599976918888 25223398 141 17685530596127489358 376196 1 17395587090633896057 4409770 3 18337394833698529549 5104073 3 18130517370722208202 6058803 2 17120023569808865095 6677587 24 16738865318092353397 6695519 79 17836947606701454225 9981440 41 18047755888488270305 > 706.29 11.56 9.69 2.04 29.42 8.39 0.89 -6.38 1.88 -19.14 -2.43 0.2 0.45 3.41 > 1489.91 > 400.7 > 2 5 10 $$$$