60185359 -OEChem-04242400473D 75 80 0 1 0 0 0 0 0999 V2000 1.3972 -4.1836 -0.4418 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 1.6831 -0.7693 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 4.2099 1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -4.5925 -1.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -5.1513 0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 3.8406 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0524 -0.9323 -0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 1.9529 0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.9317 -0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 1.8601 0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 2.0708 -0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 -0.4584 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -0.9121 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.6885 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 0.5938 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 0.1975 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.5645 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 2.5951 0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3993 -1.7732 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -2.5005 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -0.3475 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.7153 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 3.2209 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 2.7149 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 -1.6334 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 0.5519 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 -3.2851 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 -1.8119 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 -0.7340 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 -3.1980 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -2.6619 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 2.6657 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -2.4876 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -1.9518 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.8644 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 1.8656 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 4.0519 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8980 0.2124 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -2.3940 2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 2.4515 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 4.6378 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 3.8376 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -0.0424 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 -1.4981 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -2.3642 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -1.3728 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 0.7113 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 0.2453 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 3.3816 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -1.1666 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 -2.1291 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -3.3748 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -1.9133 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 2.7873 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 3.7152 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 2.4825 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -2.4921 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 1.4325 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 -2.8070 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 1.0592 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 4.5987 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -3.6754 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -2.7146 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -1.4662 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -1.3052 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 0.7883 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 4.7221 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8810 0.6488 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6649 0.9480 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9227 -0.1283 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -1.5559 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 -3.3152 3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 -2.2443 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 5.7165 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 4.2934 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 40 1 0 0 0 0 3 23 1 0 0 0 0 3 61 1 0 0 0 0 6 24 2 0 0 0 0 7 29 1 0 0 0 0 7 38 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 54 1 0 0 0 0 11 24 1 0 0 0 0 11 32 1 0 0 0 0 11 60 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 40 1 0 0 0 0 36 66 1 0 0 0 0 37 41 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > 60185359 > 1 > 1 108 216 212 174 124 170 131 194 113 104 156 157 74 63 211 21 150 55 89 142 43 206 76 208 213 183 84 134 95 158 210 180 80 129 181 161 177 24 197 198 214 94 68 59 215 136 72 175 71 169 65 167 53 179 125 87 121 207 204 205 49 46 162 73 223 118 149 38 112 11 132 186 172 26 19 82 92 218 201 103 41 171 66 219 122 67 111 146 79 37 115 32 139 135 58 191 56 140 145 62 36 120 141 128 13 182 9 17 187 153 90 60 93 203 27 15 12 127 133 99 109 144 54 70 116 2 176 57 28 107 20 97 110 159 50 31 39 25 209 137 45 202 75 7 91 40 85 23 77 164 22 34 130 98 81 185 102 61 151 119 52 217 200 196 83 78 178 69 29 195 148 165 105 86 189 123 64 143 88 163 126 199 35 188 101 190 192 106 51 221 160 168 8 114 100 166 152 184 222 173 14 220 48 96 33 42 18 47 4 117 138 147 154 16 6 5 44 155 193 3 10 30 > 53 1 1.45 10 0.03 11 -0.55 12 0.18 15 0.3 16 -0.18 17 -0.33 18 0.48 19 0.36 2 -0.19 20 0.36 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.14 4 -0.65 40 0.19 41 -0.15 42 -0.15 5 -0.65 54 0.27 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.37 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 74 0.15 75 0.15 8 -0.66 9 -0.85 > 8.6 > 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 16 17 21 22 rings 6 21 22 25 26 28 29 rings 6 27 30 31 33 34 35 rings 6 32 36 37 40 41 42 rings 6 8 12 15 16 17 18 rings 6 9 12 13 14 19 20 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03965B0F00000001 > 111.1142 > 76.319 > 10050765 1 18338518531057730957 10290309 65 17760101995684768433 10581848 197 17982411003008662528 11135609 187 18337953518807662561 11135926 11 18339077194633264957 11763715 3 17617402596365242495 12440605 4 18198645271420769713 12522641 33 18336265755331349837 12977781 61 17459487695952623755 1361 2 18409731768293672722 14028597 1 17773342173663266217 140371 6 18340770317495715555 14117953 113 18411140260443606308 14725015 67 18260820454921365618 15001296 14 18336543906077193670 15082195 135 18340775853518967806 15320467 1 18338523036193094156 15351339 4 18412550912002435392 15439362 3 18335980952482562501 15444296 7 18060409227452052518 15815584 197 18121524559158639231 15890870 6 18339083821156243300 15927050 60 18123469646541422750 15961568 22 18122907530270560006 16067689 302 18340213003130477135 17852330 134 18264187160063940309 21344244 246 18410575128198444439 21792938 131 18342449357687462817 23559900 14 18269541781411373627 24771750 20 18262245524959227167 25019877 29 17488157367411686494 3383291 50 18197220458579044928 4017518 198 18197509613495280292 4149490 64 18187086174898252371 469060 322 18122628249852865634 5265222 85 17614572865831354517 6669772 16 18338238287791719783 6700243 42 17123693262764643070 99344 41 18338796822545446285 9961470 85 18196370536744901768 > 811.65 16.57 7.2 1.47 23.4 0.83 -0.75 2.29 2.68 -11.36 -0.01 -1.25 -0.58 -3.29 > 1763.703 > 449 > 2 5 10 $$$$