16798674 -OEChem-04252401413D 52 54 0 0 0 0 0 0 0999 V2000 7.8715 -2.6779 0.3772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7660 0.8698 0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -1.3811 -0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 2.4069 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -1.7034 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.1063 1.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 -0.1904 0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 0.3361 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 1.2610 0.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 1.1424 0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -2.0118 1.7365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.0644 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -0.7817 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 -0.1027 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -0.6350 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 -0.4924 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 0.0419 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -0.5721 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 0.1817 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 -1.3374 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 1.2208 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6100 -0.2688 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -1.0240 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -1.6483 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4077 -1.1140 -2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2574 1.0541 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2340 2.1848 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 -1.1906 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8707 -0.1515 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 3.1309 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 3.4108 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -0.7264 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.9228 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 0.4268 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 1.2408 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -1.7924 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6035 0.1324 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -2.3625 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -2.6627 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 -1.8720 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 -2.3067 -3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2358 -1.3578 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 1.8146 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3292 2.1766 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8631 2.5278 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 -0.2684 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1046 2.8095 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 3.1358 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0994 4.1498 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9189 3.7332 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 3.0959 -2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 4.2840 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 31 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 16798674 > 1 > 2 39 5 36 53 75 59 41 78 32 35 46 47 12 37 29 38 57 62 49 73 20 76 45 30 44 42 17 61 55 48 66 7 43 25 26 74 71 21 27 31 6 14 52 60 3 65 63 40 68 24 50 10 9 19 13 23 69 56 79 28 16 34 72 1 18 8 67 77 58 4 54 70 15 22 11 33 64 51 > 41 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.08 18 0.72 19 0.12 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.18 29 -0.15 3 -0.57 31 0.28 34 0.37 35 0.37 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 10 > 11 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 17 20 22 24 25 rings 6 19 21 23 26 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 010053D200000002 > 93.7218 > 55.822 > 10 15 14706922943638005107 10299344 5 18342737412058003367 10625338 86 14996289123485189948 10835480 77 18042126612872637324 11135926 11 18040435460704467531 11386260 185 18260270772559889052 12082328 90 18409169922463442083 12120059 9 15338829824861534772 13673619 4 15626505016524486227 13685833 64 13398634965432088958 13782708 43 13614252476640575105 14068700 675 17704353285944185473 14344974 204 15122363619789039685 14598715 104 15719656732846482127 15064981 194 17897469374085390862 15183329 4 18334286570303695967 15276724 80 18114176402596468309 15419008 91 16558449925354949361 18335252 114 18113894979480644164 20105231 36 18201998889861308135 2026 5 15410896280086849327 20554085 129 15213011670456678296 21033648 29 16226328244140973516 21756936 100 14056999443264633819 22224240 67 10375868580428639948 23081809 10 18411974750650308403 23522609 53 18341063930087110185 23576562 1 17677892525426147079 249057 25 18201731634950979016 3004659 81 17917985114166383643 4098825 35 18341612564650230943 4107672 100 17917992759677616689 44555599 121 18410302397332731976 58902169 19 18412543232173181188 5937810 71 17459456790059292173 6328613 192 18408605885635316409 9689198 14 15719390637741586302 9953998 17 12901545724951100981 > 586.47 29.42 2.7 1.69 0.29 1.91 0.45 2.39 10.35 -1.23 0.28 2.19 -0.05 -6.34 > 1242.98 > 327.3 > 2 5 10 $$$$