55311997 -OEChem-04262419163D 54 56 0 1 0 0 0 0 0999 V2000 1.1947 -1.4016 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3539 -0.6276 0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4098 2.1239 0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -1.0874 -0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.2048 -0.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -0.1208 -0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -2.3693 -0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 -2.0486 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -1.1488 0.7409 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2055 -0.3036 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 0.8029 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 1.5812 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -2.5986 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 -0.6319 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 1.2531 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 0.1466 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -1.2204 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.1238 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 2.7610 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 2.0716 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.0233 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -0.6995 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -0.6558 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 1.4043 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.0462 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2490 1.4273 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 2.1063 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2396 -2.0380 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3528 3.5328 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -0.7433 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 1.0579 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.9816 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.1606 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 -2.6534 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -3.1176 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 -1.4874 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 -0.1225 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 -1.9418 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -0.1727 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 2.6472 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 3.6837 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4092 2.8794 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 3.1028 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3332 2.0685 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9867 1.6792 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -1.7291 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 1.9647 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0298 3.1767 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2341 -2.4090 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5730 -2.2871 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 -2.5424 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3623 3.9247 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0820 3.7717 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6994 4.0267 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 55311997 > 1.2 > 7 26 155 174 132 79 139 49 193 88 81 20 153 187 66 195 46 84 188 15 1 72 148 127 69 178 157 33 32 158 185 63 147 146 21 107 190 23 37 99 45 172 149 106 143 144 181 6 55 34 92 145 175 28 19 138 151 13 39 136 134 58 111 198 76 161 11 131 59 36 119 130 14 35 100 31 77 83 41 2 62 194 102 170 18 108 196 12 73 169 122 165 8 192 44 91 180 70 126 52 60 82 67 4 38 25 68 9 87 50 71 97 116 57 154 186 135 171 74 51 179 183 3 117 24 54 56 133 166 85 30 197 128 5 75 10 109 129 78 29 90 22 86 96 48 191 110 93 118 200 43 98 64 47 27 156 163 95 112 80 176 104 113 168 140 160 159 17 182 162 164 89 152 53 177 121 16 173 114 105 61 189 115 124 94 120 199 125 141 167 40 42 184 103 150 65 123 137 101 142 > 35 1 -0.57 10 -0.14 11 -0.15 12 -0.14 14 -0.15 15 -0.14 16 -0.15 17 0.57 18 0.32 19 0.14 2 -0.36 20 0.14 21 0.05 22 0.46 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.37 36 0.15 37 0.15 4 -0.73 46 0.15 47 0.15 48 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.44 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 22 cation 5 5 6 7 8 22 rings 6 10 11 12 14 15 16 rings 6 21 23 24 25 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034BFE7D00000007 > 83.2009 > 40.601 > 10 15 18409730664529438067 10369192 42 18131351917005019935 10554248 39 18127957629662346366 106641 1 18186806911349696283 10816530 90 17775276206279758256 11135609 127 16988271097997831032 11315181 36 18186802475133412351 11386260 185 15554437527472551152 11991303 11 16486965232735846710 12120059 9 13262394488603874697 125118 31 18410855421663711000 12539765 74 18201443523606607687 12596602 18 18187926136523784115 13668630 136 9511462221253415348 13782708 43 10737290125536845151 14251757 52 18412540985916087888 14251764 18 17967253113119857911 14347424 109 18261949627361588538 14394314 77 18409170978725522021 14461889 52 17676774249038814610 14565420 104 18040149596471653474 14849402 71 18186806923533244900 14933364 13 18342176669876027582 15183329 4 13470689234980544782 15188451 53 8574440816235895886 15461852 350 17703781527988266421 15510800 12 11819270002048871888 1577012 14 18410288086712106951 16126227 98 18335985349711876843 16989713 51 17416955301100111527 16994733 274 18260827089965577232 1768 124 7853576812395169352 17686467 74 18335699503602820235 18603816 31 12973888169588605851 20281389 69 18410571777965743298 20691028 202 18411697699289588612 21033648 29 18129649946394167298 21130935 74 18187365381415325763 21424621 283 18334295370654989914 21521239 73 11671772772071725822 21585482 111 18336544915495326380 22224240 67 16950281827752559306 23559900 14 8574131840399537991 23576562 1 17416668319569092421 24771293 8 17894633655728724756 29717793 49 11239996767916245650 34797466 226 17989211456123564366 3627633 1 17694774520911139623 3663271 9 18114178605967289219 3711267 37 18343031012208237768 4073 2 18114185241359913483 4403749 210 18334010589249702463 444769 64 10735883902448404127 5265222 85 18272087236112459527 5718773 13 8790881887011835404 5758199 1 17894914026888641250 59682541 52 16128658531714133828 6438161 24 10159699080176181764 9689198 14 18342460343828339172 > 554.29 29.11 3.12 1.11 3.2 1.46 0.09 20.14 1.91 -1.99 0.54 1.8 0.04 0.68 > 1179.877 > 311.3 > 2 5 10 $$$$