5101824 -OEChem-04192423243D 54 57 0 0 0 0 0 0 0999 V2000 5.6240 -0.0167 0.3057 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1012 -0.0047 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3559 -0.7384 -0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -2.5061 1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 1.5759 -0.2134 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7303 1.4619 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -2.1962 -0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 1.7792 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 2.5256 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 2.7947 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 3.5984 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -0.6450 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -0.5317 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -1.2393 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 0.5048 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4405 -0.2008 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 1.3858 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.6306 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -1.0286 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -1.7360 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 -1.5464 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 0.3660 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -1.2497 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -2.6617 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 0.2128 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -0.8316 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -2.1478 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 2.4128 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8509 2.2934 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 0.8805 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 2.2072 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 2.9457 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 2.0533 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 2.2786 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 3.4120 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 4.3092 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 4.1561 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -0.0715 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -1.3535 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -0.9335 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -2.2275 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 0.0583 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -1.8137 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 -3.4499 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -3.1259 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 0.7701 -2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -1.0730 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3674 2.6617 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 3.3066 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4923 1.9732 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -1.8233 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8901 2.0966 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7717 2.1547 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 3.3421 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 51 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 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 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 20 2 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 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 > 5101824 > 0.8 > 1 67 10 27 89 70 19 28 101 4 74 95 42 64 7 106 81 63 38 31 3 39 102 29 105 98 15 62 85 69 40 83 55 20 58 82 79 51 43 94 44 87 5 80 46 68 23 88 16 34 26 90 71 104 45 48 97 22 77 14 53 100 25 56 61 9 60 12 78 96 8 21 84 73 75 76 99 32 11 103 17 18 86 91 92 93 57 50 72 41 30 2 52 33 37 59 13 66 54 35 65 6 36 49 47 24 > 35 1 1.45 12 -0.01 13 -0.15 14 -0.15 15 -0.15 17 -0.33 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.44 25 -0.15 26 -0.15 27 0.54 28 0.26 29 0.18 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.85 51 0.37 6 0.05 7 -0.73 8 0.36 9 0.36 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 15 16 17 22 rings 6 12 13 14 18 19 20 rings 6 15 16 21 23 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004DD90000000001 > 55.582 > 45.782 > 100830 2 18192158310992520541 10319926 262 14996276973270836863 11070050 100 16298379176299738264 12422481 6 17748823037929425733 13782708 43 11025789899612870018 13885169 86 18410859863050135849 14840074 17 18334861614990849405 14848178 5 9871477503705707455 15001296 14 18337109080781904968 15064981 194 17846775244305438973 15188451 53 12757158978619695003 15338160 23 18336554927728432827 15575132 122 17843963646907678217 1768 23 18341342140661445513 18393751 57 18261398824240188507 19315092 285 11746944178381168703 19958102 18 14476969968859802686 20691028 202 18272092665272336185 20715895 44 18343585153325308426 21458453 9 16444211848719627121 22122407 14 18261958432308165881 22393880 68 15410599411388764311 249057 25 18265596844716894070 25222932 49 7925915881303780314 2748736 6 18342451543482794553 2838139 119 18341608234996155255 314194 84 9799411165510380654 3472631 163 18412823586279861767 3552219 110 18265612277431291775 3680242 22 18186511112545939336 392239 28 17749104512826787070 4144715 1 18189904287081848290 4258327 124 18411975863647926133 5104073 3 17896031208544668738 57724786 102 18340206284909946027 7970288 3 9367052385836956029 > 568.1 19.09 3.54 1.83 7.05 1.84 -0.05 14.82 -2.39 -1.17 0.42 1.31 0.22 -1.87 > 1219.046 > 318.1 > 2 5 10 $$$$