156414 -OEChem-04192412313D 59 62 0 0 0 0 0 0 0999 V2000 -6.7544 -1.2959 -3.3027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.4732 0.8311 -2.1579 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1082 0.3747 -2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -0.6562 1.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 3.1747 0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 -0.6008 -0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 1.6935 1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 0.0607 0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -3.2984 1.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 -2.2737 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 -1.3142 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 0.5495 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9395 -1.4991 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -0.6129 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 1.2703 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 -0.7299 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -1.3466 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -0.7169 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 0.4390 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -0.9145 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -1.9650 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -2.0893 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 0.3440 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 -1.0791 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9438 0.2529 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 -3.3249 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 2.9450 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -0.5245 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 1.2217 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 -0.3333 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0445 1.4131 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 4.0487 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3246 0.6356 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 5.3205 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 -1.4310 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 -2.3287 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 1.2649 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 0.2164 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.9232 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -2.3272 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 0.4188 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -0.5401 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3970 1.7012 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 2.0902 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0342 -1.3826 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 -0.3677 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.3988 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -2.3674 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -2.8638 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 1.2115 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 1.6736 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 0.8143 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -4.3017 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -1.2727 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6493 1.8341 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7535 2.1671 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 3.8083 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 6.1154 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 5.6059 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 27 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 7 51 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 9 22 1 0 0 0 0 9 26 2 0 0 0 0 10 24 2 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 156414 > 1.2 > 2 20 52 50 8 16 38 40 35 23 31 25 43 32 19 49 17 44 46 10 27 45 22 21 39 41 29 1 12 37 14 18 42 9 3 51 48 36 28 6 47 15 11 26 13 34 5 24 4 30 7 33 > 43 1 -0.18 10 -0.62 11 0.27 12 0.27 13 0.27 15 0.28 16 0.28 17 0.28 18 0.08 19 0.12 2 -0.19 21 -0.15 22 0.31 23 -0.15 24 0.41 25 0.1 26 0.47 27 0.62 28 -0.15 29 -0.15 3 -0.56 30 0.18 31 -0.15 32 -0.14 33 0.19 34 -0.3 4 -0.36 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.55 8 -0.6 9 -0.62 > 11.2 > 13 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 3 8 10 24 cation 3 9 10 26 cation 6 18 19 20 21 22 23 rings 6 25 28 29 30 31 33 rings 6 3 6 12 13 15 16 rings 6 9 10 20 22 24 26 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000262FE00000002 > 108.6302 > 66.143 > 10483366 6 18410015420666029720 10816530 90 18187640341074146368 11135609 99 15123499346016701556 11297750 10 17537744439353549906 11456790 92 12179850502756382822 12788726 201 18335144133918491586 13383668 90 17561081380832721277 13540713 4 18120371214447705299 13690498 29 18191593162295502963 13911987 19 18334295336042108979 14068700 675 17489587848496261504 15198563 99 18340495444016075484 15510800 12 14692575454661202206 1577012 14 17095239237820320930 16992727 255 18113624469254896148 16994733 274 15574711409033157092 2026 5 15051730876624515869 20642791 239 18261396675896425400 21756936 100 15357699708306399371 21814621 53 15358262567564042761 21987483 16 10518542321914461175 22224240 67 10809351026931459401 23389318 12 15913329122548460842 23559900 14 18269557298632387912 23576562 1 18268141136187477687 4353968 344 18198914618000458622 4561138 5 17603861175584421048 4616759 239 11530487701578364421 5104073 3 9150635503019179599 563151 248 10375861949537543180 57527452 28 16128654145898468695 5776283 40 18260545632680418689 9689198 14 15864072048525510230 > 651.79 25.82 4.16 2.26 30.2 5.73 -1.63 -2.9 -28.64 0.36 2.41 -1.72 -0.67 0.22 > 1387.264 > 362.8 > 2 5 10 $$$$