68562116 -OEChem-05052416433D 47 50 0 0 0 0 0 0 0999 V2000 -7.4995 3.7165 1.0696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 1.2600 0.3344 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 1.5448 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -1.0952 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -4.0124 2.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 -3.8978 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 1.5646 -1.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -1.9350 -0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -2.0594 -0.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -1.0901 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -1.1969 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -2.1240 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 -2.5706 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -2.1349 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -0.2480 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -0.4262 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -1.3869 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 0.4207 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 0.5065 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -3.5172 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -0.0090 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 1.2196 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 0.1216 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 2.3330 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 1.3082 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5318 1.4105 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 3.2171 1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 2.5871 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 3.5400 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 2.9532 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -3.1998 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -1.7780 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.4474 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.1642 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -0.5150 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 1.1693 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 0.7655 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.9996 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6258 0.7973 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4579 1.9790 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 0.7167 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 3.8666 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 3.8434 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 2.6122 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -4.6578 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 2.8476 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 4.6014 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 17 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 25 28 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 M END > 68562116 > 0.8 > 1 113 73 129 51 62 37 32 120 92 86 130 20 97 13 111 93 128 69 101 75 59 45 71 41 26 68 133 135 82 77 78 76 89 103 81 105 58 124 72 10 96 70 60 11 134 108 47 112 110 119 85 25 127 54 27 122 46 83 15 84 114 125 118 66 121 116 56 52 12 123 88 36 64 91 106 117 3 34 29 109 43 24 115 131 35 104 94 107 23 79 90 136 132 126 49 100 28 67 98 53 55 39 65 40 48 31 63 17 74 44 33 57 2 102 21 5 61 4 19 42 30 95 38 6 16 18 80 87 50 7 22 14 9 99 8 > 35 1 -0.12 10 -0.15 12 0.44 13 -0.24 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 0.09 19 -0.15 2 -0.08 20 0.81 21 -0.15 22 0.63 23 0.14 24 0.28 25 0.04 28 -0.15 29 -0.15 3 -0.43 30 0.16 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.02 45 0.5 46 0.15 47 0.15 5 -0.65 6 -0.57 7 -0.57 8 0.05 9 -0.41 > 7 > 11 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 acceptor 3 24 26 27 hydrophobe 3 5 6 20 anion 5 2 25 28 29 30 rings 5 4 9 17 21 23 rings 5 8 10 11 13 14 rings 6 10 11 15 16 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04162CC400000001 > 50.3054 > 55.973 > 10864689 126 18271813354743624692 10928967 22 10885118339290963665 11135609 201 18412543215489203409 11720765 8 17555748603187970022 12107183 9 18040987476250797288 12633257 1 16081382863839011661 12788726 201 17755609348799106839 12895836 83 18060419106166606413 12895837 130 18130223881872170588 12988421 55 18114450223661538246 1361 87 11815309643034323693 13726171 33 18059863831504548337 13782708 43 12179838416338706732 13947947 63 18265309781935035608 14114206 34 14045752503810837591 14251764 75 18269840826798813337 14395042 24 18042135422462511027 14565420 104 18262523576820557313 14739800 52 18341314678824885632 14849402 71 18044661897222782082 15142526 21 18334299747373987235 15320291 9 17472978402546584285 15950262 2 17917711322575461868 18603816 31 12758249770703997697 19304671 126 17774168894026514293 19438510 23 18412263921759923145 20775530 9 9943520783076768933 21033648 29 18334023795588237920 21424621 283 18411135861864318960 21756936 100 18339357564822497318 21796203 349 17025973162145230034 22899556 56 18263931110207210698 23522609 53 17387144259679353604 23559900 14 17551520938678168991 23569914 152 17413332182489116996 23569914 2 16770091663433650544 270888 7 18271806787711638165 2838139 119 17988634264106256988 3459 39 18339622504491752800 38570 142 18263663782694101774 3918712 181 18201153235937669857 392239 28 17970926676569818595 4112364 45 18191016816422676001 44802255 64 17345757542112706340 46194498 28 15553011507840604743 474113 269 12035741950869541265 484985 159 12432028399270265247 5104073 3 18186516596639291810 5219985 13 18341614793695994845 5718773 13 11097861795855327721 57527293 21 15213602133706742839 5776283 40 18125743209339350502 636775 72 18126838525058813144 6376802 137 17610625589392301915 7288768 16 18187366532323622739 7808743 9 18343299262879390663 7970288 3 8646480821687011905 9555976 147 18045201977213513058 9849439 229 18410571747932646945 9981440 41 18341053029317759110 > 583.8 17.67 5.22 1.67 0.98 0.99 -0.11 -29.14 -4.89 -3.23 -3.25 1.59 0.6 -0.29 > 1260.514 > 325.4 > 2 5 10 $$$$