69345280 -OEChem-04192422373D 45 47 0 1 0 0 0 0 0999 V2000 -1.0375 -0.9993 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -3.1600 1.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -0.5159 -1.6135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -0.1908 0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -3.9132 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 1.0496 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -0.0194 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 0.7215 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 -0.0707 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 0.3077 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 -0.1093 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.2695 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -0.4889 0.3388 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3470 -0.1500 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.5280 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -0.5913 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -1.6153 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 0.8927 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 1.9148 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 1.1375 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -2.9543 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 3.1819 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 2.4046 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 3.4268 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 1.1276 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 2.0259 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4933 -0.9956 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4327 0.1920 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 1.5966 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -0.1009 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -0.9476 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 0.8174 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 0.5686 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -0.6218 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -0.8675 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 -1.7679 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 -1.3623 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 0.1136 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 1.7385 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 0.3703 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 3.9779 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 2.5970 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 4.4136 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 -3.7216 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 -4.8549 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 2 0 0 0 0 3 11 1 0 0 0 0 3 15 2 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 17 21 1 0 0 0 0 17 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 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 69345280 > 0.8 > 1 87 177 11 39 86 116 73 164 92 88 173 180 149 148 120 8 22 37 74 162 167 25 117 99 129 152 101 112 55 130 79 138 21 160 140 121 83 115 123 154 178 161 43 33 157 54 134 70 147 42 126 106 111 64 91 137 179 48 89 75 31 35 127 95 50 84 141 69 78 158 52 97 114 46 77 36 171 159 170 19 49 96 38 23 85 105 155 145 72 135 44 6 168 131 68 108 125 128 63 30 124 51 103 93 12 176 71 165 24 9 20 29 16 98 146 156 60 142 4 100 65 59 57 169 143 90 144 163 119 136 18 104 28 118 10 56 41 67 109 5 102 32 150 122 151 81 172 110 61 82 80 113 174 17 7 94 13 14 107 175 15 47 139 45 62 153 76 27 53 181 166 26 58 66 2 3 132 133 34 40 > 32 1 -0.57 10 -0.14 11 0.17 12 -0.15 13 0.2 14 0.12 15 0.16 16 0.57 17 0.06 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.15 3 -0.62 33 0.15 35 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 5 -0.8 8 0.14 9 0.14 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 18 19 20 22 23 24 rings 6 3 10 11 12 14 15 rings 6 6 7 8 9 10 11 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0422200000000001 > 62.2772 > 40.622 > 10291535 26 18272369754792194377 105312 117 18337670806917073509 10912923 1 17676205810364542972 11056379 131 18337394940956901235 11545043 162 18343305885935479210 11796584 16 18339084779487993798 12107183 9 17973149648462624402 12616971 3 16588027905476964212 12788726 201 18115879679336340219 12930653 34 18411419509657242102 13073987 5 18336539508800679850 13583140 156 18130786767712091142 14068700 675 17970907989066919415 14178342 30 18334017193901997390 15463212 79 18187642454028549337 17844677 252 18337957904348735784 17980427 26 17834946474427289167 19489759 90 18410570695254027262 20645477 70 16702307811110044252 21033648 29 17704060807540382408 21065201 7 18412266138348279770 2132832 1 17970349423995071621 21401589 2 18270970025277475809 21426921 1 18408887369159737683 22182313 1 17775017786048954662 22956985 138 16895672663019667059 23081809 10 17530684330000688362 23557571 272 18342463646468454797 23559900 14 18269847428300522166 268830 7 14476681961818467090 3418910 222 18045508766522451836 341906 21 18410570669832701440 4073 2 18411702080609709794 4409770 3 18335415795195922127 497634 4 17895471539571591774 508706 21 18271519823450608512 5104073 3 18202568363283983242 531348 171 17917704661043847222 57634706 229 18056780753249922969 59755656 520 18261950744084207703 6677587 24 15728337197234096751 77188 2 17832710445897154723 90127 26 18131350830388680472 9849439 229 18050003286425350137 9981440 41 18130217169239057303 > 467.23 13.83 3.54 1.38 18.05 1.54 0.13 -4.99 -0.07 -9.19 -1 0.76 -0.05 1.53 > 998.677 > 255.9 > 2 5 10 $$$$