56575342 -OEChem-05062408333D 45 48 0 0 0 0 0 0 0999 V2000 -3.7092 -3.8311 0.2840 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 -3.6045 -0.2212 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 0.1660 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -0.5611 0.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 1.2037 -0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -0.9221 -0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 -1.1736 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 -0.5012 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 0.5246 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -0.5280 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 0.2671 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -0.7898 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 0.4207 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.6791 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 1.9470 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 0.9623 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 -0.2639 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 0.4053 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 1.0133 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 0.1564 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 2.4025 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -1.6405 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 0.7284 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 2.9471 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 2.1089 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -3.1165 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -1.4947 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -0.2545 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 0.5043 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9354 1.5292 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 0.4345 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 -1.2992 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 1.0767 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -0.6656 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -1.8138 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -0.6993 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 2.4537 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 2.9274 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 -1.0850 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 2.1002 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 3.0878 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3878 0.0941 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 4.0192 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 2.5258 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -3.3769 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 18 2 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 7 22 2 0 0 0 0 8 9 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 12 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 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 56575342 > 0.8 > 1 38 43 52 55 29 9 56 34 57 42 58 28 18 21 54 50 12 10 35 33 32 13 51 41 15 22 4 40 24 3 46 47 39 14 25 44 19 20 49 53 16 48 31 11 2 45 8 30 36 37 23 17 6 27 26 5 7 > 30 1 -0.34 11 0.37 12 0.37 13 0.41 14 -0.15 15 -0.15 16 0.1 17 0.16 18 0.41 2 -0.34 20 0.31 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 -0.15 26 0.82 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.6 6 -0.62 7 -0.62 > 5.2 > 8 1 5 donor 3 3 4 13 cation 3 5 6 18 cation 3 6 7 22 cation 6 19 20 21 23 24 25 rings 6 3 8 9 10 11 12 rings 6 4 13 14 15 16 17 rings 6 6 7 18 19 20 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 035F456E00000001 > 88.2428 > 40.771 > 10050765 1 18267304429039945052 10299344 5 18186524281095120784 10319926 262 18272080634715453840 10411042 1 17980200013768961855 10595046 47 18191309480037261908 10940486 97 18335987561651657356 11045977 3 17918266567673695280 11135926 11 18188197720602651366 11315181 36 18334576854158344341 11405975 8 18411979199877906032 11524674 6 17704069586095112390 11545043 162 17988639739877959442 11796584 16 18342744018366382166 12107183 9 18336265656473346241 12236239 1 18260270737651595148 12616971 3 17748829618388820596 13540713 5 18189345738884031357 14251764 18 18333734606454832512 14420673 8 18411140199755264934 14844126 61 18339642356094397739 14849402 71 18261118525763432724 14856354 85 18410296929785843830 14866123 147 18410014381743100787 15021287 119 17530688701286262645 15042514 8 18266466584880204395 15131766 46 16518240935751937957 15183329 4 18187078456177019038 15250474 111 18335132129105544862 15326921 28 18048581638954275497 15348495 7 18130498726052132264 15461852 350 17560791143922649733 15537594 2 17822006489314653162 15927050 60 18341896234619825111 16110190 28 18263075535694796482 17492 89 18048035465237050815 17780758 139 18410851079398825945 17844677 252 18341054124602595208 1813 80 17096097887280704228 19141452 34 18408885122533067988 19489759 90 17918272039419831857 20554085 129 17772735105826833545 21033648 29 17417794163682973962 21133410 171 17332748137128680078 21267235 1 18335709377020412149 21315763 191 18334294280012520774 21639891 77 18059578053038906147 21781055 127 17701287791997494569 220451 1 18186239520510405836 22950370 63 18260263058439629756 23081809 10 18040718087080052860 23516275 137 18044958783016977050 23522609 53 17969246511086279692 23559900 14 18271802471048135184 25147074 1 18114471162033411620 312425 54 18341316839504750146 335352 9 18410292523629699397 3383291 50 18341613750552399499 3610482 184 17969242155846302014 397830 11 17631157762423161968 4073 2 18336830883624220994 4214541 1 18411702092851319325 4409770 3 17970052358419945797 484985 159 18262513814571766807 5104073 3 18341049734840083560 5364581 5 17985811851901477120 5385378 56 18127422146562196457 5486654 36 18260551181413843411 559249 180 18335417963399616771 58260988 114 16805901692298306643 6691757 9 18272655641195715763 7226269 152 17917430887059815537 9953998 17 18342724218741266872 > 495.62 17.49 3.2 0.96 22.61 2.96 -0.16 -2.36 -4.08 -6.49 0.12 1.09 -0.05 -1.68 > 1081.973 > 267.8 > 2 5 10 $$$$