44129620 -OEChem-03282418213D 43 45 0 1 0 0 0 0 0999 V2000 3.1774 0.9825 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -0.0843 -1.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 0.2876 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 0.2693 -0.0974 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2799 -1.0242 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -1.6380 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3166 -0.8939 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 0.7609 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 0.8138 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.3947 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 1.0584 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 0.4648 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 0.2202 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.8839 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -0.1402 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 -0.2711 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 0.8206 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 -1.4843 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7567 0.6991 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 -1.6057 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -0.5141 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 1.0409 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -1.7061 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -0.8523 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2467 -1.5043 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -2.7123 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1159 -0.2436 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 -1.5804 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 0.7511 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 0.0034 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.7009 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 0.2022 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 1.4126 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -0.1061 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 1.0835 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 0.5724 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -1.1100 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 0.4843 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 1.7717 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -2.3417 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4314 1.5492 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 -2.5501 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2109 -0.6086 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 44129620 > 0.8 > 1 127 105 164 44 169 65 30 48 124 22 160 51 86 23 35 143 75 5 173 130 6 91 157 87 126 159 98 137 40 153 49 42 147 3 167 163 39 43 80 69 28 140 171 10 64 61 58 150 117 148 26 67 7 72 53 103 36 46 133 155 41 152 62 96 21 129 2 111 170 158 141 27 131 135 37 168 145 132 29 74 142 123 20 156 33 107 165 11 15 63 161 68 56 9 162 109 38 50 119 121 24 125 116 172 139 4 45 88 54 149 102 112 100 85 84 110 120 59 66 17 57 114 47 138 34 12 89 19 92 52 115 55 104 14 83 25 13 60 154 81 97 94 101 95 70 99 108 71 82 151 18 122 118 73 128 146 113 136 90 166 8 76 77 16 32 106 134 31 93 144 78 79 > 30 1 -0.36 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 0.51 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 29 0.36 3 -0.87 32 0.15 33 0.15 34 0.15 35 0.15 38 0.4 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 7 0.27 8 0.28 9 0.08 > 7 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 4 5 6 7 rings 6 16 17 18 19 20 21 rings 6 9 10 11 12 13 14 rings > 21 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02A15D5400000001 > 61.7677 > 40.596 > 10 15 15697994158961257306 10066227 112 15213304152969974551 10299344 5 18335140881831785934 10319688 140 16734095748784096450 106641 1 14333120888636898846 10883706 142 8574713490302383980 11315181 36 18060423538831357841 11524674 6 17203607103732461751 11638347 137 14764634097040161886 11719270 70 17418096511752597310 11796584 16 18272092720437231591 12166972 35 18411139164510300393 12236239 1 18334575772148144173 125118 31 9151185254580597207 12670543 26 17022618667599601328 13073987 5 13901643895645399881 13177829 20 11239994564244101173 13533116 47 18335986445725161136 13540713 5 16083315668164104504 13668630 136 18202006516957587638 13885169 127 18342457010971030545 14123256 10 15429753977817678062 14251752 14 18413106152262284341 14251764 18 11959724980129009882 14933364 13 11458422436074405439 15048467 5 11314307256530396936 15183329 4 18040151807719940219 15198563 99 16370999651170762830 15419008 91 17917129637985394952 15690457 1 17918269861470564454 15706992 2 9367060116588392486 15716309 27 17346316020599002565 16994733 274 8286209348434829175 17093844 174 13901913302682043283 17834072 8 16805323309688450803 18006028 8 18410575080616512244 19489759 90 18202284715275080593 20157964 124 9511465524732359340 20735858 18 14476962285237318956 21130983 4 8935000378028253190 21150785 3 15213022648028719238 21267235 1 17676492765904380001 21637258 2 18342452647389350042 21641784 216 14779541232260270191 220451 1 14634865366680116201 221357 26 17385442116425712284 2215653 11 17603588534579581472 22224240 67 13183018514379048621 22956985 138 17128479523201372942 23035841 295 18334293167420708137 23081809 10 18411990181998550881 23402539 116 18341893009235879397 23522609 53 18119842203194851596 23536379 177 18411419518383878529 23559900 14 18268423715266559265 23569943 247 17969494914234465434 23576562 1 15502946362894105431 28498 318 18408602530959669471 29717793 49 17967535683640237724 3004659 81 18410292523534376808 3009799 131 15574717997544592278 34797466 226 10881402002472250712 4340502 62 12823298996555293916 445580 37 14273731820414066351 465052 167 17988927786449979940 5104073 3 14907322217380475103 559249 180 18342174484307574655 5758199 1 11095885977491015381 59682541 35 15051725409215984562 59755656 215 16950558861447904859 6438161 24 17895185581461491930 > 416.34 22.45 1.36 1.12 1.52 0.42 -0.08 9.28 4.24 0.06 0.11 0.44 -0.06 -0.85 > 881.189 > 234.1 > 2 5 10 $$$$