22310538 -OEChem-05122405413D 46 49 0 0 0 0 0 0 0999 V2000 3.2088 -1.6920 -0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 2.4970 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 3.2069 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -2.3997 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -0.1106 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 0.3465 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 1.1829 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 -1.0169 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 -1.8555 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.0129 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 0.8700 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -0.1427 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 2.2631 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.2147 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -0.8853 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -0.2674 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -1.7684 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 0.3068 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 -1.4595 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 0.6157 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 0.0529 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 -0.3511 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8897 0.7652 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5079 -0.0426 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2501 1.0736 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0591 0.6696 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 0.8999 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 0.1864 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 2.0300 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 1.5854 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 -1.5709 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 -0.8563 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 -2.2618 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 -2.7031 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8232 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 3.4570 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -2.6999 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 1.0061 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -2.1583 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 1.5454 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7342 -0.9072 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 1.0876 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1381 -0.3570 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6796 1.6282 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1183 0.9098 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 37 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 22310538 > 0.8 > 1 4 5 7 6 3 2 > 34 1 -0.08 10 0.18 11 -0.14 12 -0.09 13 0.1 14 0.81 15 0.54 16 0.09 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.49 7 0.18 9 -0.18 > 5.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 14 anion 5 1 9 11 12 13 rings 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01546E8A00000001 > 77.0455 > 45.789 > 10 15 17312823792262151916 10050765 1 18194682798321389790 10162869 55 18341321267410459631 10299344 5 18131068225672229103 10411042 1 17978228258771278450 10835480 77 18338796844379050368 11045977 3 18113622317539636347 11315181 36 18273494577474290811 11456790 92 18335984181638807856 12166972 35 18131348609453226328 12236239 1 17775283863393945823 12838862 33 18338781391160364328 13167372 99 18272655614988490945 13402501 40 18333730208850965622 14117953 113 18272660026611052838 14170010 4 18410291415707296196 14251764 18 18343864411397202861 14294032 229 16700915781976127721 14341114 176 18333453135999663268 14464042 87 17989211425542069192 14849402 71 18341053003126059825 14856354 85 17132110269894537727 14933364 13 18334296465633909455 15131766 46 15552163819057329304 15142383 8 18186519904386081794 15183329 4 18411136926810363273 15301273 46 16660642934097510343 15361156 5 17968666032769221639 15419008 47 17530959172905025053 15461852 350 16773795922037622893 15483637 11 18048031878956131661 15849732 13 17131829863241154734 16087824 20 18410295792353213660 16120349 18 18201993366079113160 18335252 114 18411693279430364733 19611394 137 18042700571275456795 20157964 124 18341896285747384534 21033648 29 18336256964102546040 21150785 3 16056879135229047859 21267235 1 18338238168440029022 21298829 104 18272657822427491001 21315763 28 18413107269407455519 21344244 181 12973880369970824512 21792934 111 18412252932051624392 21792961 116 18041276553246184446 221357 26 18408319969641277396 22224240 67 18113337505342012947 23559900 14 18336823194772781713 249057 25 17703800214694937809 249057 3 18409168822324144726 255183 451 17842848720500378662 2838139 119 18411980261335928925 3004659 81 18334572456037921952 3103668 31 18115867391614722700 3178227 256 18259990353279878498 335352 9 18410576197708552886 350125 39 18408324393251922332 3545911 37 18187363224813552806 397830 11 17096664273646032721 4073 2 18041284378001566378 4325135 7 18202280291247600375 5104073 3 18188489197835073507 5758199 1 18412546492433601779 58902169 19 18059848489480245501 59755656 215 18113898226012150670 59755656 520 18261106392258865991 99344 41 18202281386121986799 > 536.91 23.43 2.24 0.84 15.14 0.87 -0.01 3.18 -0.07 -3.09 -0.14 1.22 0.02 -0.3 > 1172.304 > 291.3 > 2 5 10 $$$$