60187531 -OEChem-04192416273D 62 66 0 1 0 0 0 0 0999 V2000 3.4033 -4.1961 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -4.4345 -1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 4.9192 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 0.5786 1.0949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 -2.8051 0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 0.0539 -0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7950 0.6256 -1.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -0.7116 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -0.4619 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.0164 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -0.0027 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -2.1863 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -0.7828 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -2.2672 -0.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3995 1.3595 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 0.4306 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 1.3635 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -2.8993 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 -3.9241 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 2.6017 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -0.3516 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 1.0024 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 2.5399 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -4.5254 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 3.7851 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 3.7526 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 2.3754 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 0.1775 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -5.6932 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 2.8745 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9495 1.9660 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 4.8196 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -0.0897 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.3329 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -0.6581 2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 0.7608 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -2.2664 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 -2.7109 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.5254 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 0.9751 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 -0.6115 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -2.9830 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -2.3406 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 2.6653 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -0.3222 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -1.3536 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 0.3399 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 2.4585 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -4.8670 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -3.7717 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 4.7372 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -4.5845 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 3.0649 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.9025 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -6.4823 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -6.1293 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -5.3873 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 3.9410 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 2.3043 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 5.8393 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 4.3871 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 4.2858 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 28 1 0 0 0 0 7 31 2 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 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60187531 > 1 > 1 20 16 13 18 9 17 7 21 11 12 10 19 3 8 6 5 14 15 2 4 > 38 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 0.16 3 -0.36 30 -0.15 31 0.16 32 0.28 4 -0.69 44 0.15 48 0.15 5 -0.66 51 0.15 52 0.4 53 0.15 54 0.15 58 0.15 59 0.15 6 0.05 7 -0.62 8 0.16 9 0.21 > 7.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 5 8 11 12 13 14 rings 6 7 22 27 28 30 31 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396638B00000001 > 96.6177 > 66.155 > 10930396 42 17976507587524609242 1100329 8 18339371859348903354 12788726 201 17252588976269920123 13140716 1 18122368988800236032 13911987 19 18120394076464208742 14294032 229 17905902722591291825 15198563 99 17474109177751517151 15439362 3 18410008857914147404 15484559 13 18268712710230248199 15664445 248 18125722283757406823 15950262 2 15432044321005495492 16087824 20 17184473114502606353 17899979 129 18409451354280126405 17980427 26 17242428711703875264 18681886 176 18267574724116687979 20642791 105 17981594181152345904 21033648 144 18261685877783382825 21304303 282 17623255649025729080 21857420 4 17614837409883006333 22033318 11 17050796737740282513 23559900 14 18197199388002299449 238 59 18410579478757527523 23929065 36 17478312597693781640 24771293 8 18127968608242021042 3380486 145 17330854421537682432 376196 1 18114179735691355129 44317340 157 18408322160639490413 46194498 28 18191016812660283189 59025328 239 17621581832041559623 6004065 56 18338510833489464322 6443956 14 18121221978306414759 6677587 24 17611418127080357821 7399639 24 18045523034313131971 > 621.01 10.12 8.09 1.34 12.73 5.8 0.18 -12.66 -4.6 -5.91 -2.59 0.86 0.09 -0.29 > 1353.238 > 339.7 > 2 5 10 $$$$