71210821 -OEChem-04262416543D 56 59 0 1 0 0 0 0 0999 V2000 1.5667 4.8331 0.2295 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 1.3288 -0.4399 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 0.7051 0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -2.5165 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -4.9436 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -2.2945 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -0.4361 0.2890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0817 0.6044 -0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7715 1.9508 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -1.5768 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -3.0395 -0.6032 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5062 -3.8708 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7630 2.9442 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 -3.0714 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 -1.9172 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 -0.9442 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -1.1475 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 2.8674 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 1.7630 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -0.8532 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -1.5521 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 3.8984 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 1.7118 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 0.1143 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -1.2578 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 3.8393 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.7486 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 0.3976 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -0.2853 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 0.0156 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 0.2612 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 2.3308 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 1.8778 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -1.1855 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 -2.2890 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -3.6959 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -4.3303 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 3.9559 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 2.7157 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -2.4285 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -3.7790 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -2.3010 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -1.1927 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -2.8998 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -1.3240 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 -0.1523 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -1.7556 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.2169 -2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -1.7425 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 4.7567 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -5.4733 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 0.8624 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 0.6575 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -1.7869 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 2.7041 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -0.0607 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 51 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END > 71210821 > 1.4 > 3 2 43 44 62 56 87 49 74 86 81 90 68 50 12 54 30 39 88 46 33 47 16 28 51 79 6 32 23 70 76 27 48 83 9 57 40 69 67 64 29 36 26 35 75 10 66 58 59 34 72 7 42 85 14 89 63 22 41 20 37 71 55 8 19 18 1 5 78 24 60 82 77 52 13 53 21 61 80 15 17 84 31 45 25 38 4 11 65 73 > 33 1 -0.19 10 0.27 11 0.28 12 0.28 13 0.14 14 0.27 17 0.14 18 -0.14 19 0.08 2 -0.19 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.36 4 -0.36 44 0.36 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.9 8 0.28 > 7.6 > 11 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 18 19 22 23 26 27 rings 6 20 21 24 25 28 29 rings 6 3 8 9 13 18 19 rings 6 4 11 15 17 20 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 043E974500000003 > 71.5845 > 55.884 > 10032420 55 18260820510059731444 10498660 4 18340774723651593662 10675989 125 17615117790060332901 10838868 49 17900501706710974240 1100329 8 18194684989044412868 11370993 70 18046340838455648975 11513181 2 17339293628768988486 11578080 2 17106185081621604702 12156800 1 16617783970915412571 12422481 6 17624677339731989896 12553582 1 18339376179495341457 13122387 1 18267306439031300909 13140716 1 18123200253745214835 13402501 40 18341333378848728361 14725015 67 18338505426557856401 17492 54 18336833081824511156 19930381 70 17977102358257111905 20715895 44 17610892392755064773 20764821 26 18267019453727626705 23558518 356 17332523471630717001 23559900 14 17834948677270608154 469060 322 18264795228062983275 57527358 35 15502954041894456863 9981440 41 18334294219540776211 > 559.67 7.54 6.25 1.35 0.65 0.83 -0.28 0.58 -0.67 -0.89 0.88 0.48 -0.25 0.47 > 1202.205 > 309.9 > 2 5 10 $$$$