70685837 -OEChem-05072417443D 44 46 0 0 0 0 0 0 0999 V2000 -3.4361 0.9484 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 0.6670 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 2.0614 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4511 -3.9741 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -0.3658 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 2.7558 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 1.9701 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 -1.3415 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 1.7083 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -0.2083 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 4.0653 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 3.2797 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 2.4829 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 4.3273 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 -1.9432 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 -1.6471 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 1.1280 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 1.2808 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 -0.3847 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 -1.2977 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4931 -2.8504 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8268 -2.5543 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 -1.6501 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 -2.5630 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -2.7392 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 -3.1557 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -0.6481 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -0.4345 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 0.7050 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 4.8947 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 3.4899 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 3.3373 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 5.3468 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -1.7118 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 -1.1835 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 0.3999 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -1.1767 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 -3.3184 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3695 -2.7918 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 -1.7811 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -3.4074 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0144 -3.8617 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 1.4805 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 -3.9126 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 19 1 0 0 0 0 2 43 1 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 44 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 22 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 70685837 > 1 > 1 94 61 93 98 117 154 77 50 144 21 49 138 135 18 113 75 81 41 91 104 78 63 31 76 114 62 90 58 28 60 16 125 148 66 11 35 105 141 121 139 7 88 129 19 87 71 163 158 96 128 151 149 132 42 164 59 165 106 84 25 32 162 102 160 166 118 156 116 69 140 122 44 153 15 17 133 152 161 27 34 101 107 146 29 89 48 147 74 8 12 150 155 53 157 20 134 92 51 65 67 124 95 6 73 26 56 85 5 14 126 37 109 80 86 112 127 55 57 2 115 46 111 45 52 130 108 99 23 159 47 3 40 68 64 137 97 131 143 10 33 22 83 72 82 145 123 167 39 13 30 136 54 100 120 38 119 24 142 79 110 9 36 70 103 4 43 > 42 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 0.47 18 -0.14 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 0.42 6 0.03 7 0.08 8 -0.14 9 -0.15 > 6 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 10 19 20 23 24 25 rings 6 6 7 9 11 12 14 rings 6 8 15 16 21 22 26 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 12 > 0436948D00000001 > 87.0192 > 35.522 > 10622 236 18261390014359969758 11070050 100 14908194057265888206 11204353 107 17397275305017977960 11991303 11 18115593622194235437 12422481 6 17632030671392050967 12655364 74 12529659199225897650 12655387 17 18266761138274762239 13631057 29 18340779225316215100 13911852 28 18339080497104354127 13955234 65 17621885714026768769 14347332 77 18410293610092647599 14429380 30 18408324367593226030 14848178 5 18334289872737713070 14866123 147 18339647720835331673 14910700 183 17766829903488952192 15042514 8 18338522941667377545 15250474 111 18263928739664162148 15728490 83 18334865965808564363 15803439 3 16884670447203230877 17492 89 18410014308490688612 17909252 39 18337954613802576304 19301676 85 18049434852009305503 19301679 30 18339935895818514723 19315092 285 17344907636551077075 20843269 155 18409163290590942282 21133410 58 18195515125247216511 21478907 32 18411421730714210893 21585483 132 17412168139010568935 23536364 44 18187914080982853703 23559900 14 18196928873772234464 24893989 43 16979851217302369199 314194 84 18195532721310456861 3383291 50 18051697633922757657 3421961 26 18124598841120665385 345986 75 17702119143305329009 437795 96 17696760951954290295 44062 13 18267309724649562408 4435113 14 17244439817551341747 444735 79 18340753945417545528 4461854 278 18059019505301349950 463206 1 18193559102038848623 50009960 94 18043224900619818962 50080093 196 17245537876831643867 5104073 3 18201155443391675624 5309563 4 18340491165969419167 56633871 153 18339938004447023233 6058803 2 18263384532975583396 613672 6 18337941402699295083 6201320 77 17242483657795824683 6431902 208 18410569591479431574 7970288 3 18339077219817843651 > 511.59 16.02 6.09 1.05 0.34 2.86 -0.03 -21.47 -1.52 3 -0.41 0.29 -0.54 -0.46 > 1111.462 > 278.1 > 2 5 10 $$$$