45258582 -OEChem-04262412213D 61 66 0 1 0 0 0 0 0999 V2000 0.4261 0.6140 -2.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -0.8072 2.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 0.7218 -0.6594 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -0.3832 -1.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.6389 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -1.9409 0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 0.8138 0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0732 0.8204 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9616 1.2323 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 1.7328 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 0.9511 0.7683 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3578 -0.6324 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -1.2578 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 0.5092 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.2758 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 1.4618 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 3.2043 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 0.2031 -0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0206 1.5168 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -1.3194 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -2.5759 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.4927 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 -2.6574 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -3.2802 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 1.1054 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -0.8183 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 0.0921 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -2.0599 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 -0.6375 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 1.4711 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 -0.0548 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 2.0676 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2305 1.3145 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 1.7125 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 2.2951 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 0.7108 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.8170 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 -0.7130 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2798 1.7047 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 0.4344 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 2.1027 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 3.3911 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 3.5891 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 3.8519 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 1.1457 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 1.7423 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -0.8656 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -1.4132 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 -3.0606 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -1.4179 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 0.1397 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -3.2233 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -4.3203 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7988 1.0036 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 0.8591 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 -3.0176 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 -2.6994 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 2.0725 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 -0.6402 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 3.1309 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1064 1.7983 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 48 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 45258582 > 0.8 > 1 25 28 53 42 34 39 29 6 2 40 37 43 54 30 9 21 47 46 24 31 49 55 44 36 22 32 13 51 15 27 52 41 48 20 8 35 10 16 19 12 45 14 26 23 3 33 50 7 4 17 5 18 11 38 56 > 44 1 -0.57 10 0.14 11 0.36 12 -0.14 13 0.1 14 0.57 15 0.57 18 0.36 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.3 26 -0.18 28 -0.3 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 38 0.4 4 -0.87 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.27 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 7 0.14 8 0.67 > 4.8 > 15 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 3 10 16 17 hydrophobe 5 3 7 8 9 11 rings 5 4 7 8 12 13 rings 5 6 26 27 28 29 rings 6 12 13 20 21 23 24 rings 6 27 29 30 31 32 33 rings 6 3 5 11 14 15 18 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 02B2975600000001 > 130.4688 > 76.935 > 10 15 18272375273645561488 10076449 9 17417806297250311103 10290309 65 17489602155327892886 10675989 125 17264136056260244041 10906281 52 16773528663666769873 12166972 35 10737295644665155886 12596602 18 18343300384261513370 12616971 3 16877951537708738814 13583140 156 17989200452021498344 13782708 43 17386272200940097242 13911987 19 16056875819187585724 14659021 117 18264764548843198931 14844126 61 18412544353629786403 14856354 85 18342176721336527367 15131766 46 14637728555220185255 16992779 147 16543572150232337457 17349148 13 16081091463683561958 17980427 23 18187372077020640860 19377110 9 18340490070989927654 20511986 3 18187636977449549723 23559900 14 18272641368212666248 312425 54 18260547788811666290 32027 91 17984151353194472758 34797466 226 17989213616349695820 3633792 109 18189884337200819253 397830 11 18343025523181062402 4073 2 18407761448052488866 4144715 1 18270128915861440928 5104073 3 18410291402643143978 5364581 5 18269833271582360472 563151 248 18187942655268697963 57816373 69 17908136582622721502 77296 10 18412266138411453328 > 647.46 17.15 2.81 1.73 25.39 0.89 0.28 -2.94 -4.94 -3.38 -0.14 -0.9 0.05 -0.2 > 1456.153 > 341.2 > 2 5 10 $$$$