2134775 -OEChem-04252406183D 49 51 0 0 0 0 0 0 0999 V2000 -7.3801 3.3053 0.1085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 -2.1066 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.0745 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 1.5847 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8577 0.7876 -1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.8096 1.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -0.4911 1.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -0.3226 -0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -1.8770 0.5878 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -1.5483 0.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 1.4094 1.8299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -0.8705 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 0.2289 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.2617 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -0.4287 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 0.4189 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 0.0560 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -0.1689 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9882 -0.8472 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 1.3346 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 0.2810 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -0.2968 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -0.4609 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7092 0.4750 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.6028 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 0.0251 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 1.7210 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7321 0.8233 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -3.1216 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 0.6321 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -0.2500 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -1.9099 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 -0.8109 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -1.2693 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 2.0836 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 1.6077 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 2.1749 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 0.4063 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -0.6463 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9959 -1.1545 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 0.9526 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6846 -0.0974 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7586 1.1107 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8131 -3.2657 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -4.0566 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -2.8690 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2568 -0.4136 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 1.3024 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8915 0.9247 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 24 1 0 0 0 0 5 30 1 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 18 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 34 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 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 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 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 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 M END > 2134775 > 1 > 1 138 74 23 165 15 47 128 11 95 160 24 99 14 43 143 68 153 103 158 150 129 104 119 139 36 146 116 97 16 134 82 58 57 130 163 80 70 131 73 155 2 142 117 164 109 106 19 115 31 67 96 38 13 120 44 100 60 83 20 94 166 72 93 114 148 78 66 49 111 113 46 161 102 152 7 89 17 147 62 35 154 59 110 156 105 81 145 162 86 45 108 144 40 12 53 137 124 90 48 33 132 125 71 55 32 42 65 121 85 133 63 140 21 18 39 69 54 149 118 37 76 27 126 98 64 29 79 122 25 10 61 30 5 136 92 127 141 6 112 8 26 9 135 151 50 91 159 56 4 157 41 51 22 123 101 84 77 88 52 28 107 34 75 87 3 > 41 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.72 17 0.12 18 0.12 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.28 3 -0.57 30 0.28 33 0.37 34 0.37 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 9 > 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 17 19 20 23 27 28 rings 6 18 21 22 24 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 002092F700000001 > 96.369 > 55.822 > 10 15 14273453682637181692 10054150 59 17042041841370228383 10533779 47 13695863667668834576 11135926 11 15985111816466423007 11315181 36 17966968323520190299 12082328 90 18408882936848635487 13540713 4 17913199042808260626 13673619 4 14908180841857272426 13685833 64 14764348245581589802 14294032 229 18263076630795672037 14856354 85 18411696613369627991 150020 25 17561080311180070520 15064981 194 17678197064350408022 15183329 4 18410011035293261288 15198563 99 17060060289795545977 15419008 91 17488439971231307024 15461852 350 18410858789113263022 15690457 1 12031783652673383292 1577012 14 18186236221485159226 1754911 235 18408042918755162452 1768 4 16298111981672736669 1818759 1 12463576184364775732 18335252 114 17676201373521090028 19315958 150 14490192701124710048 195137 175 18113900454952237468 20105231 36 17846779637894141423 20157964 124 17240480274410715282 20609170 92 17775294828656580046 21033648 29 15719956964499391492 21150785 3 18412546526872123534 21267235 1 13614526251647973466 21298829 104 17967537852562169340 21792961 116 16917353615095824022 22224240 67 13984663650482042393 22288116 15 18335421317806660807 23559900 14 18058429029276152361 23576562 1 18264488571039031045 246663 6 14405188370211684204 2838139 119 17095521798943157469 3092352 35 17967248693667530755 3633792 109 18187932734221330426 3711267 37 17168151108905210364 4073 2 18113338587980084499 4093350 32 13334724722966614160 4107672 100 18343862238703265087 5219985 9 12247677179944857514 5470011 282 17203892977240907924 5758199 1 17676486133599175483 58902169 19 18113616815797475726 5937810 71 18131074784214703209 59682541 35 14273742841500607257 6201320 82 17824258199304194285 636775 72 14707477050786878903 636775 8 17774725358747818855 9962374 69 12607392283670839856 999808 66 15985108534773609799 > 565.89 31.32 2.13 1.48 35.87 0.07 -0.01 -11.01 15.59 -6.7 0.06 1.33 -0.04 -2.49 > 1206.375 > 315.4 > 2 5 10 $$$$