73774673 -OEChem-05042421113D 47 50 0 1 0 0 0 0 0999 V2000 -4.1408 -2.3526 -0.1479 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -0.4342 0.5440 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -0.9622 -1.5672 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 2.3559 -1.9420 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 1.1874 -1.6465 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 3.3271 -1.2601 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 2.0093 -1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -2.5294 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 -3.7456 0.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -3.4127 0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 0.0212 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 -1.3579 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 0.9887 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -0.1386 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4782 -0.2049 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -1.3193 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 1.0151 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -1.4948 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -0.1094 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 0.5547 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -2.6284 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 0.8596 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -2.0772 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 1.9634 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 0.6568 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -1.4571 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 2.8644 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 2.2015 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 1.5578 2.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 2.6617 2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0653 -2.0153 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.8281 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 0.7112 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 2.0069 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 0.1291 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -0.4820 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 -0.8053 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 0.8584 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 0.6823 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 -0.1301 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 1.5287 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -4.6918 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -3.9722 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.1952 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 3.7310 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 1.4001 4.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 3.3630 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 17 2 0 0 0 0 8 16 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 73774673 > 0.8 > 1 2 > 33 1 -0.34 10 -0.5 12 0.14 13 0.06 14 0.42 15 -0.12 16 0.03 17 0.49 18 -0.12 2 -0.34 21 0.49 22 -0.14 23 -0.04 24 -0.14 25 -0.15 26 1.16 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 4 -0.34 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.62 9 -0.45 > 4.2 > 9 1 10 donor 1 7 acceptor 1 9 donor 3 11 19 20 hydrophobe 3 8 9 21 cation 5 9 10 18 21 23 rings 6 11 12 13 15 16 17 rings 6 22 24 25 27 29 30 rings 6 8 14 15 16 18 21 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 34 > 0465B65100000001 > 87.0602 > 47.501 > 11007060 377 18187936088790884698 11370993 70 18192136119011604564 11578080 2 18200299022228151753 11582403 64 16373800017050293421 11640471 11 17125643804865836632 11646440 116 18199478833988225859 121448 382 18271803471906896704 12156800 1 17828439770155518137 12403814 3 18261401039651756121 12422481 6 18118711849627631657 12788726 201 18128558104776336216 13140716 1 18121226634388879138 13583140 156 17243311417672111458 14068700 675 18270683190059941788 14081887 123 18201714068159905898 14142880 1 18268441152195581177 14787075 74 18058435677189239264 16752209 62 18408316701113175206 16945 1 18335416915148314270 17349148 13 18411135857685558606 20510252 161 18413668006762038770 20600515 1 18197229258729579614 20642791 239 17466811679885457980 20691752 17 18195225931701766075 21756936 100 17416134871676981720 23419403 2 17701801383790968649 23557571 272 18059582403429403902 23558518 356 18199487479751948482 23559900 14 18197499735139128788 23566358 2 18270403772140827862 283562 15 18413392029254108050 3027735 51 18412267211647226158 3178227 256 18192447479347551747 350125 39 18267031565709734498 35225 105 17198031423979591249 392239 28 18059852891900884176 4340502 62 17913226269096878361 460360 51 18117852006002802758 469060 322 18261126170281927913 59755656 520 18056778532904232888 7226269 152 18271807960058095714 81228 2 18127435477618599570 > 552.93 7 4.03 1.91 8.64 1.33 -0.72 0.61 1.13 -3.73 -0.68 -0.95 -1.99 -0.43 > 1233.434 > 296.3 > 2 5 10 $$$$