46907733 -OEChem-04232418303D 40 42 0 0 0 0 0 0 0999 V2000 0.5523 -0.1333 1.0405 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 1.4397 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -1.1049 0.7782 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 1.7892 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -1.6599 -0.8672 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 0.1844 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -0.9180 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 0.8976 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -1.8791 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -0.1107 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 1.1851 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 -1.0491 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -0.5824 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -1.3909 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -0.1127 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 -1.0272 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 1.2563 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 0.7962 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 -0.5729 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 1.7107 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0734 1.2818 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 -0.2816 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 -1.4778 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -0.4798 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 1.4892 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 1.6044 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.4200 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -2.6369 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 0.4190 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -0.6321 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 2.4888 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 1.5693 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -1.8178 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 -2.0981 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 1.9879 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -1.2951 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 2.7796 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 0.5917 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 2.2560 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 1.3778 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 46907733 > 0.6 > 5 74 62 87 98 39 34 56 86 88 78 11 64 43 112 90 47 32 103 76 67 101 82 28 24 60 31 22 41 95 117 38 40 30 54 116 50 36 65 37 25 59 77 10 23 85 106 19 46 29 97 72 35 80 18 108 81 92 71 102 107 105 55 84 8 27 58 114 111 115 33 68 52 26 91 110 69 4 17 109 21 93 14 113 63 20 13 53 3 66 89 7 104 48 1 44 16 99 45 73 94 79 15 75 83 49 42 70 100 2 57 96 61 6 12 9 51 > 26 1 -0.08 10 0.37 11 0.57 12 0.46 13 -0.01 14 0.08 15 0.05 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.14 3 -0.82 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.8 5 -0.57 6 0.06 9 0.37 > 4.2 > 6 1 2 acceptor 1 4 donor 3 3 5 12 cation 5 1 5 12 13 14 rings 6 15 16 17 18 19 20 rings 6 3 6 7 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC15500000005 > 54.124 > 30.447 > 10014705 185 18408888447027652603 10291535 26 18409453574951648817 10763959 59 18335706061617429012 11036077 4 14634877465866687889 11089746 13 18334570257135602166 117890 112 18334576845699817270 12107183 9 17907866106898253626 12236239 1 18271526485746178954 12403259 415 17988920132259245539 12507557 5 18410299150204859753 12596602 18 17749110015017471488 12633257 1 13551485747857964561 13103583 49 12324251516584315925 13167372 99 18408039602898036728 13288520 33 10303816484270649779 13402501 40 18333729087717633477 13583140 156 18261120719815702098 13740256 8 9079116661146793830 1420 363 10592043566008300600 14251764 30 9583515412686198765 14251764 38 18334019375714164404 14350574 20 10735878370129326922 14950920 106 12902132842322111197 15183329 4 18343582927872944280 15188451 53 16009604619185890547 15209289 33 8934999261452911293 15238133 3 16371017247915251375 15510800 12 12390638998199663981 15527383 91 12757157882880710679 15716309 27 8286199452671500513 17780758 139 12612746917829472943 1813 80 8646487470101032491 18222031 100 14548736201397135978 18335252 98 18342462556691869747 193927 3 10519986001929687745 19489759 90 18186801426101342491 200 152 16487536936175728243 20157964 124 18342460296446886710 20281389 69 18114179726594874965 20511986 3 18201426009309741946 20621476 21 12535336952769908933 20645477 56 18260833679146794699 21033648 29 18262231222317529384 21054139 6 13398631649907384060 21150785 3 13758071927118571048 21403212 168 13695861507689940129 21637258 2 11023823946704241681 21709351 56 18271524303211423612 22950370 63 8070027770190852166 23402539 116 18410571803334555606 23402655 69 18060700572231583407 23559900 14 17704066343637117616 23622692 88 14562536176253612923 2767999 5 18273214201154750264 2838139 119 18410005533487939821 2916195 48 18186520982412394961 29717793 49 17489594424718379998 300161 21 18411418423541667082 314173 85 15430032171613922302 314194 84 10809344468384685392 33382 64 9871752399008863684 351380 180 18408887338841687608 351380 3 10881399850588341352 4073 2 17895481431446036770 4325135 7 18342738546921087903 5104073 3 17822007618595932746 5385378 56 16443623485175534481 542803 24 17022906756794416310 5718773 13 8862355628356357857 59682541 35 18041010536231156681 5969126 39 18267020756000256671 59755656 520 17385441029440368435 633830 44 17749389316851700850 9862886 166 12175616300330710076 > 415.21 16.05 1.85 1.13 6.42 0.08 0.07 9.35 -1.86 -0.74 -0.32 -1.24 0.06 0.45 > 876.31 > 235 > 2 5 10 $$$$