53316309 -OEChem-05072414423D 58 60 0 1 0 0 0 0 0999 V2000 4.6323 -3.1466 0.6668 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -2.4211 -1.1011 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.7283 -1.3060 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -4.4804 1.2532 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -3.1571 1.1425 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -3.1058 2.8826 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 4.3091 1.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 2.2691 2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 1.9061 0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 1.7801 -1.6988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 1.5109 -2.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 2.0056 -0.7632 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7205 2.4120 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 2.4675 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 1.7301 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 1.5999 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 0.7800 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 0.1387 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 2.9149 2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 2.9765 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 0.8578 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 -0.4211 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 1.3402 -3.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -0.8228 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -0.2552 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 -0.2652 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -1.5442 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 -1.4663 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -2.1782 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 -1.6106 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -2.5722 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 1.0951 -4.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 -2.6661 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -3.2064 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 4.9540 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 2.8361 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 2.2390 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 1.8167 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 2.0819 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 3.4392 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 3.6307 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 1.6847 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 1.7864 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -0.5029 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 0.4867 -3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 2.2326 -3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 -0.5227 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 0.4806 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -0.1834 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -2.4758 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 -1.9171 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -3.6225 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 0.1986 -3.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 1.9399 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.9570 -5.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 4.8505 3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 4.5348 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 6.0167 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 34 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 20 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 27 2 0 0 0 0 22 44 1 0 0 0 0 23 32 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 25 30 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 1 0 0 0 0 29 31 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 53316309 > 1 > 22 28 69 35 54 70 84 53 74 3 62 12 21 83 85 1 37 75 46 49 79 65 59 82 18 9 43 61 16 80 77 57 58 20 4 41 29 72 45 47 38 17 44 23 73 40 60 42 56 55 52 31 36 8 81 39 68 33 2 25 67 32 24 50 10 5 26 63 66 34 51 7 71 76 30 27 64 11 6 15 78 19 13 14 48 > 43 1 -0.34 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.71 21 -0.15 22 -0.15 23 0.37 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.14 3 -0.34 30 -0.15 31 -0.15 33 1.16 34 1.16 35 0.28 4 -0.34 42 0.4 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 6 -0.34 7 -0.43 8 -0.57 9 -0.52 > 9.4 > 6 1 11 donor 1 8 acceptor 4 9 10 11 15 cation 6 17 21 22 26 27 28 rings 6 18 24 25 29 30 31 rings 6 9 10 12 13 14 15 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AD500000016 > 85.4544 > 30.447 > 10305334 12 17263016753137460795 1100329 8 18269286659789761977 11135609 12 17608107664708597897 11578080 2 18335692893042406645 12156800 1 16046974524101593093 12788726 201 17981350905572645216 12969540 37 18267871755691134900 13383661 66 17042105475831233814 133893 2 17630581583501886156 14114206 34 17979905017527711188 14844126 61 17271715084177673412 14863182 85 17256548824426459353 150020 26 17757581880917033691 15163728 17 8286188475067641936 15219462 58 18197509617342529605 15361156 5 17627238849705850990 17974551 9 18271262594112351297 19315092 285 17273138131613537755 19611394 137 18412535510845609978 20775438 99 17765971172249772767 20775530 9 18335434481601718386 21987440 362 16091152978298780397 23559900 14 18192156112237737949 238918 7 17549262987822059968 244849 19 18266717200037352765 45266715 3 18120912144025178271 56638632 33 18408890603106704840 57527452 28 17680743361413171577 70634741 139 18115036191358100798 > 649.96 8.88 6.04 2.94 2.51 0.97 2.3 7.55 2.06 4.92 -3.87 -2.47 -1.63 4.61 > 1394.105 > 361.2 > 2 5 10 $$$$