60159452 -OEChem-04252423413D 46 49 0 0 0 0 0 0 0999 V2000 5.6203 -1.7273 0.7966 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -2.1496 -1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -1.0540 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -0.0880 0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 0.2723 -0.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 1.5103 -1.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 2.0580 -0.8425 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -1.9623 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 0.0024 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -1.1893 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 0.8087 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -1.2477 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 0.4061 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -0.2755 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -0.6118 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -0.4382 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 1.7457 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 -0.0162 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 0.0570 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 2.2410 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7376 1.1438 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 1.3967 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 -1.1403 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 1.2154 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5105 -1.0560 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2984 0.0989 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -2.7184 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -2.4852 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.4925 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 0.6762 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -0.7667 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 -1.8926 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 1.4995 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.4004 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 0.7412 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -0.3253 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -0.4843 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 -1.6387 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 2.4283 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -0.6008 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 3.2832 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4071 1.7820 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -2.0353 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5434 2.1074 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8260 -1.9061 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2155 0.1321 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 60159452 > 1 > 4 49 98 127 130 108 86 135 51 83 21 87 7 30 100 97 145 38 19 57 79 164 24 31 27 45 115 16 80 113 41 121 32 133 162 28 1 109 42 39 96 116 63 106 62 151 73 48 102 44 72 143 137 54 59 76 111 152 14 55 3 149 74 58 155 50 37 125 67 157 56 22 88 166 47 53 52 2 36 70 120 131 81 105 139 10 119 153 167 107 65 165 77 148 104 138 64 114 26 9 11 110 161 89 117 132 147 128 35 144 112 160 12 90 122 60 103 140 6 92 95 18 20 82 163 94 126 40 146 118 129 101 91 156 61 71 5 34 84 141 66 158 123 25 93 136 46 75 17 154 43 68 33 134 168 69 23 13 142 124 8 150 99 29 15 85 159 78 > 34 1 -0.19 10 0.37 11 0.37 12 0.57 13 0.1 14 0.06 15 0.26 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.31 6 -0.42 7 -0.23 8 0.3 9 0.3 > 6.2 > 6 1 2 acceptor 1 4 cation 5 5 6 7 18 21 rings 6 13 16 17 19 20 22 rings 6 18 21 23 24 25 26 rings 6 3 4 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F5DC00000004 > 69.9579 > 30.552 > 10 15 18407762542999850891 10369192 42 18202567293609993917 10670039 82 13398638217450391443 11200772 48 13973962129884846125 11315181 36 17094961057383608605 11456790 92 18188475923183275664 11796584 16 12751232614745045580 12596602 18 17895189987190595577 13167372 99 18411696565729335300 13177829 20 17313387854628095881 13668630 136 12107790709568260497 13782708 43 14562794522799578680 13947920 75 14692576511518555587 14251764 18 18272930548640092015 14849402 71 17459481111715745356 14933364 13 18333731321115860136 15119646 104 14692300491313620852 15183329 4 13038912109732586103 15188451 53 13334732444573220943 15519825 34 16660930001321867291 1577012 14 18202277031182981806 18608769 82 18411702127643236707 19611394 137 18041571346510136289 20028762 73 12468354652755547536 2026 5 7925913669364987921 20281389 69 18408884044696788492 21033648 29 18266731567166629256 21033650 10 13182751325276402079 22224240 67 17240481424839490787 22956985 138 13047875269057956528 23081809 10 18131057256120254462 23389318 12 8646767820845564674 2838139 119 18271796947851788564 29717793 49 13326855556773829552 3009799 131 14979956990956990378 312425 54 16877941594838336505 3178227 256 18413394249741202712 3383291 50 16226059924569938217 3633792 109 11600012050442078862 3663271 9 17748822986458181793 397830 11 18260552216649102911 4073 2 18259989309476738330 4340502 62 17894914014325778674 437815 12 10735877266175513371 465052 167 11097855169020788258 474113 269 13685754779960280044 504843 32 17704067430549570623 5104073 3 18042686109529720347 5364581 5 18188216528053151685 59682541 35 18261116313738035691 59682541 52 15984836908916421780 5969126 39 11674869009785600743 59755656 215 11887681654020165309 9689198 14 18409735071060180796 9953998 17 18040439893674634377 > 497.02 23.9 2.02 1.18 1.56 0.13 0.01 9.48 -7.74 -0.96 0.43 1.62 -0.18 0.59 > 1074.02 > 272.8 > 2 5 10 $$$$