24762085 -OEChem-04262406293D 46 48 0 0 0 0 0 0 0999 V2000 1.7215 0.7418 -1.3582 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 1.2161 1.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 0.7559 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1493 -0.4179 2.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4974 -2.1376 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 0.4335 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 1.6403 -1.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 1.0914 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 2.3897 0.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 1.9458 0.7954 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -0.2980 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 -1.8310 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 2.1085 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -0.7356 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5924 -0.6271 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3132 -1.5022 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 -1.3936 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 1.8401 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 0.5192 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0938 -0.3546 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 1.4148 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 1.0829 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7686 -2.6517 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 0.2328 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5734 -0.0899 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8381 -1.2586 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6920 -0.6657 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9595 -1.8521 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4701 -1.5973 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 3.1889 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 1.8037 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 -0.4948 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.2804 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 -1.8399 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 -1.6394 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -0.2092 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5129 -3.7157 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1457 -2.4009 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5871 -2.4733 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 0.0301 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 2.2070 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 0.5809 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -1.4532 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 1.3929 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5212 -2.5274 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9648 -0.9343 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 27 1 0 0 0 0 4 46 1 0 0 0 0 5 29 2 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 22 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 M END > 24762085 > 1.2 > 1 82 130 39 9 151 76 66 17 108 90 61 30 98 68 21 86 99 59 2 143 88 109 153 89 23 4 93 146 141 125 56 85 3 104 80 7 154 135 63 69 118 128 127 149 157 121 100 53 103 139 165 40 67 123 24 119 91 97 43 72 18 120 41 158 60 124 11 81 138 87 64 54 70 162 145 8 131 113 14 27 126 105 26 74 107 84 12 116 58 50 31 46 38 133 42 132 28 36 110 79 117 65 48 45 129 92 106 62 156 142 25 75 102 161 49 164 101 147 115 44 71 20 34 19 37 10 160 95 33 112 57 96 51 150 6 35 134 73 94 136 122 137 140 166 144 78 77 47 29 16 163 13 22 15 155 111 114 152 55 5 148 83 32 52 159 > 40 1 -0.08 10 -0.34 11 0.09 12 -0.14 13 0.24 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.2 19 0.54 2 -0.57 21 0.57 22 0.44 23 0.14 24 -0.05 25 -0.15 26 -0.15 27 0.09 28 -0.14 29 0.54 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 4 -0.53 40 0.15 41 0.37 42 0.15 43 0.15 44 0.4 45 0.15 46 0.45 5 -0.57 6 -0.49 7 -0.41 8 -0.52 9 -0.34 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 5 1 9 10 18 22 rings 6 11 12 14 15 16 17 rings 6 20 25 26 27 28 29 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 96 > 0179D6E500000001 > 67.1844 > 57.356 > 10 15 14117801327282460257 10029044 110 9151180857098569247 10280341 67 13110699207543148227 10533779 47 16056616338522036375 11386260 185 15285366145518774654 11409948 41 15503205680608744978 11411753 29 18334568045022886356 11456790 92 15913323598550871962 11607047 74 18115876381413848548 12539745 222 18272934882632073777 12838862 33 13334746735211127870 13530399 1 12462986880756264922 13553643 46 12607403278207798746 13627175 4 18334289834605669346 13668630 136 17530958107932118965 13673619 4 18335697243453711700 14965480 1 17916596320045831118 15183329 4 15285351804169538277 15350500 55 9727633912224070348 15419008 145 16988850449713905489 15510800 12 18333740108318501427 16067689 68 18131075935666026707 16991971 28 17676489453545825572 16994733 274 9583515417160722604 1754908 1 17346874567857809914 1754911 235 12757147974148682387 1768 4 10231762223760327343 1818759 1 18261114066768759723 19302320 297 14045734959185672610 2026 5 18336544924180030790 21130971 5 18335990812915811859 21130990 3 18409451383780050598 21267235 1 18334857216432531397 21585481 151 18410857672664398163 21867018 265 14490480802755917123 22864921 267 15410625748792446364 23576562 1 13624110749846369791 24771293 8 11024108746608008755 25242607 90 18341039791795263280 2835820 25 16630255702004225873 3178227 256 16988840588648224108 3383291 50 18410853274164635171 406291 66 18335137596197557541 5283384 27 9223229650125651508 54039377 194 18260551116878454069 5470011 282 16805326608735167366 5937810 71 11891600296983544455 6289498 60 12895353308779596826 636775 72 9655577422473201439 636775 8 17967256381595257678 9995097 26 18186805781778331884 > 552.27 37.55 2.48 1.57 7.85 0.03 0.37 37.22 5.41 -0.95 -0.32 0.97 0.16 1.37 > 1167.822 > 309 > 2 5 10 $$$$