16002734 -OEChem-04192410483D 53 56 0 0 0 0 0 0 0999 V2000 -6.9955 -0.8271 1.3290 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -3.0909 -1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -1.8942 1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8761 2.1825 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -1.1762 -0.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 0.2518 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -0.9895 -0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -1.2593 1.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -1.7180 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 0.1745 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 -1.2133 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 0.9800 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 -1.9507 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1453 0.9280 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.3155 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.2658 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1786 0.3754 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 2.1985 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3795 1.0546 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 2.8776 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -1.6709 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5815 2.3058 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -0.7495 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 0.0037 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.2289 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 0.5121 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 0.9612 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 1.2443 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 1.4688 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7829 2.3734 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -1.4081 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -2.8128 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 0.7201 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 0.0565 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8087 -1.5766 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -1.6312 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 1.1806 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 1.9422 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -0.4030 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -1.0454 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -2.5410 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -3.1997 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6315 2.6694 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1573 0.6089 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 3.8503 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5170 2.8341 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -0.1514 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 0.3543 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1948 1.0983 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 1.6372 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6244 2.9609 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3271 2.9558 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1925 1.4214 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 21 2 0 0 0 0 7 23 1 0 0 0 0 8 23 2 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 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 16002734 > 1 > 1 39 123 23 130 152 86 72 96 139 159 90 105 171 70 182 58 13 69 149 131 156 138 71 110 25 51 176 146 74 3 106 94 56 155 6 179 60 63 162 169 102 100 53 59 166 103 75 113 16 80 77 184 116 109 120 79 2 30 62 31 157 170 92 161 143 5 43 158 124 27 119 168 135 19 101 129 65 44 81 54 35 133 84 175 7 55 15 144 4 42 11 183 85 66 114 37 76 122 10 178 8 125 154 47 40 83 151 164 137 78 98 115 41 28 177 36 73 126 26 148 52 108 153 89 97 68 45 14 173 88 174 121 29 136 93 117 12 82 112 160 180 22 64 33 107 99 18 50 132 142 61 38 111 91 163 17 32 140 127 24 20 49 46 57 141 134 95 181 118 67 150 87 165 104 128 9 147 21 145 34 172 48 167 > 38 1 -0.19 10 0.3 11 0.37 12 0.37 13 0.57 14 0.1 15 0.06 16 0.18 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 0.46 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.02 30 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.84 7 -0.57 8 -0.41 9 0.3 > 8.2 > 8 1 2 acceptor 1 4 acceptor 1 6 cation 3 7 8 23 cation 5 3 7 8 21 23 rings 6 14 17 18 19 20 22 rings 6 24 25 26 27 28 29 rings 6 5 6 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00F42EAE00000001 > 87.4019 > 40.598 > 10 15 18335702715953553515 10533779 47 16805590440766948512 10883706 17 10519690215885070621 10917259 69 10665488727607133039 10930396 42 17022903437797780517 10939801 23 18335420149227344908 11386260 185 14907887302286013162 11421887 45 18271790355141377656 11578821 258 18335981974696615093 11607047 74 9150872998908152458 12522641 68 18130786772065841687 12539765 74 18202004291627088878 12592606 108 10375871870500397080 12838863 1 8070025558404306657 13668630 136 10087637091906791715 14251757 52 18409450258508609794 14294032 229 18201716293148884903 14359421 15 11600009833870437044 14394314 77 18335419088391788484 14565420 104 17967813799684186642 14931854 50 16988843852232584363 15183329 4 13110965314298411943 15188451 53 8358262540579534414 15198563 99 15841284679030702480 15347590 135 16370720418246379672 15510800 12 11602820159772969505 15690457 1 9151177545868096668 1577012 14 18413100667299468918 15840311 113 18259989245816509182 16126227 98 18412263930782484495 16989713 51 17416673843250723879 16992752 21 18199741609526876943 16994733 274 18335136484117468001 1768 4 18342746204652585073 17899979 19 18341617001658124257 1818759 1 8286199474130701153 19302320 297 18113621214213589692 20105231 36 11527651013704067109 2026 5 8574712395323750009 20505436 4 18410006646280608410 21095123 293 18335986441203457732 21130991 4 8358250428914522505 212700 22 8935003646731279592 21307412 95 13326845665253248157 21344244 78 15357986624674657742 21360443 89 10087653577278658004 23528940 14 9871207012454115468 23569943 247 7997670019145181917 23576562 1 15481807121714127897 24771293 8 18335417988916246223 25025965 108 11747224601998675273 25269216 80 16844995910629273221 2851757 41 8574433153545507816 306946 40 16845000313519741336 3663271 9 17821728313041942915 3711267 37 18341623628433978568 3918712 181 18343861135060460120 3986486 107 16415485939218025832 406291 66 8790881882590514493 4073 2 18333734619693734371 4169191 19 18340485565923181549 437795 150 13110666290766274133 4403749 210 18334858308562434947 44389302 135 8357720481885728532 5470011 282 12750943468977557010 5718773 13 8574711308084529167 5758199 1 18113616807281426162 5911458 16 18334861636428619748 5937810 71 18202281437381668365 636775 72 18337671890146344937 6438161 24 10015577290223973366 9689198 14 18410579478441353791 9953998 17 16950285122451164507 9962374 69 13118298004773391427 9980921 7 18333723616767549317 > 572.58 33.46 2.99 1.19 13.18 0.02 0.16 33.84 4.39 -1.17 -0.53 0.81 -0.16 -0.98 > 1233.947 > 316 > 2 5 10 $$$$