3702591 -OEChem-04232407123D 41 44 0 0 0 0 0 0 0999 V2000 -7.3373 0.3025 -0.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -0.0806 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 1.8690 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 -0.5638 0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -1.8137 0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 1.7313 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.3216 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 -0.8674 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 1.2852 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -1.8314 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 0.6190 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -1.4525 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 0.5081 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -0.2612 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 0.4036 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -1.6229 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 2.3832 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -0.3590 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 0.7536 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -1.2696 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 0.9592 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 -1.0643 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 0.0503 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -0.0463 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 0.8849 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -0.5215 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 -1.4191 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 2.0616 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 1.7926 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -2.8262 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -1.9442 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 -0.0621 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 1.3898 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -1.6163 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 -2.1521 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -2.5092 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 3.4654 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 1.4596 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -2.1410 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 1.8250 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 -1.7797 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 16 2 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 M END > 3702591 > 0.6 > 1 13 22 8 23 18 14 9 11 21 12 7 3 5 20 6 24 10 15 19 4 17 2 16 > 24 1 -0.18 11 0.37 12 0.37 13 0.41 15 0.11 16 0.14 17 0.47 18 -0.02 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 -0.62 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 41 0.15 5 -0.71 6 -0.57 > 3.4 > 7 1 5 acceptor 3 2 3 13 cation 3 3 6 17 cation 5 4 5 14 15 16 rings 6 18 19 20 21 22 23 rings 6 3 6 13 14 15 17 rings 7 2 7 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00387F3F00000001 > 71.9883 > 35.741 > 10906281 52 18339944648143919946 11578080 2 13697024885186119636 12011746 2 18411702084086830574 12166972 35 17846497071594453897 12236239 1 17489867142404414947 12403259 415 18334284375691731805 12516196 113 18201717362094074448 12788726 201 18410008793626450960 13402501 40 18409167710001331623 13533116 47 17418376874607097090 13668630 136 17203612592336428495 13862211 1 18411695465595416770 13914758 101 16558756672636530201 14170010 4 18413106177963769713 14341114 176 18409733967496016555 14573314 32 18408323272164939140 14790565 3 18410297977742422640 14840074 17 17561083600840053428 15048467 5 16805323301098633230 15099037 51 18410292531649609463 15183329 4 18413110532728045283 15196674 1 18410291384903904024 15788980 27 15195569009097444307 17349148 13 17060346235679222794 17834072 8 18412545405395094351 19141452 34 17988921210164369231 200 152 17632857507829523832 2026 5 17057827114125698822 20645477 70 18201441346585455422 21033648 29 18130490999073592625 21033650 10 16734400278954807892 21236236 1 18271247114887017489 21267235 1 18412269423517953435 21279426 13 18266175037303072437 21285901 2 18339645534142674612 21641784 216 18041854908598782244 21682296 61 18200601293562869655 21792934 111 18339910529345824608 22079108 93 10737290164354814690 221357 26 18411978048947950949 2215653 11 18343018895561299615 23402539 116 18272927254378979583 23536379 177 16081364142092412120 23559900 14 18339920514833791545 23569914 152 16905234544272938517 23569943 247 17843976840056175255 2871803 45 18410858733753227314 3004659 81 18114463367121611946 335352 9 18410009949473286911 345986 75 17202762579917854946 34797466 226 15719400511908563318 34934 24 18339916117272460018 350125 39 18334012796472645413 3545911 37 18408319991405984747 4073 2 18041001794680531346 4340502 62 16008464330858784434 4463277 17 18409731763671547265 465052 167 17917715695263145398 5104073 3 18341046311603150608 5283173 99 18261389984179505244 59755656 215 18409166593383811151 > 450.29 15.87 1.94 0.85 7.28 0.24 0.07 -0.9 3.19 -1.02 -0.09 -0.41 -0.02 1.09 > 974.425 > 244.9 > 2 5 10 $$$$