74685689 -OEChem-04252409553D 46 48 0 1 0 0 0 0 0999 V2000 2.7814 2.4477 -1.0463 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 0.2031 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 2.1058 1.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -0.9978 2.5778 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5752 -2.5279 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -3.6641 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 0.4470 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 1.7504 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5568 2.6665 0.0320 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3955 1.3236 -0.7491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2635 1.8580 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6533 0.6805 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -0.3080 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 1.0898 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -0.0697 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 1.8854 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 1.7216 -0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9685 -1.3927 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -0.8780 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 0.2834 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 -0.6260 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 -0.3975 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 -0.3624 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 -1.7239 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -1.6889 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 -1.4564 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 -2.3696 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 0.7699 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 2.8404 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 1.5668 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.6169 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 0.7354 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 2.0638 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -1.7180 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 2.5997 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 3.6423 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 2.4778 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 0.1695 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 0.0923 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 0.1515 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 -2.2492 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -2.1804 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3430 -2.2755 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -1.8895 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2283 -0.8328 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 -3.9506 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 19 21 2 3 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > 74685689 > 0.8 > 11 88 109 98 14 71 63 54 107 94 78 82 35 51 76 42 84 106 92 77 45 61 19 97 37 73 69 105 15 102 20 74 36 108 21 89 10 33 27 111 99 18 90 32 103 85 48 67 81 83 30 3 91 47 100 25 65 104 34 110 1 4 86 70 52 80 24 44 29 13 62 2 87 68 95 59 6 31 75 17 93 12 46 41 101 58 8 64 9 57 43 72 5 38 66 79 16 7 40 96 23 53 22 55 28 60 39 56 26 49 50 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 -0.14 14 0.37 15 -0.14 16 0.57 17 0.71 18 1.05 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.45 36 0.45 37 0.45 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 46 0.45 5 -0.9 6 -0.53 7 -0.39 8 -0.65 9 -0.85 > 6.6 > 13 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 18 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 24 25 27 rings > 27 > 0 > 3 > 0 > 1 > 0 > 1 > 24 > 04739CF90000000B > 70.921 > 66.286 > 10074138 170 16108635672789782201 105312 117 13623532350742474329 10928967 22 18129654331102816831 11135609 12 18059311884682144103 11315621 136 18335986453855828966 11545043 162 17418090988466650488 117089 54 18196098969752471375 11720765 8 12616357627757346641 11796584 16 18272092638922277148 13257819 101 13984673563894353894 13690498 29 18333452032567796861 13782708 43 17560804286965498638 14251751 18 17989210347779071118 14251757 5 18262521510673113459 14289585 56 17385437713815027334 14576447 43 18259983777800882040 14931854 50 18041551529499916127 14950920 106 14548731854785010183 15250474 111 18261099739063971579 15537594 2 18336271154395124859 16993438 75 13253697230916174883 17780758 139 17131841953985549531 17909252 39 18341613788478787058 18681886 176 18411419518990422904 20739085 24 13829839236779722146 20775530 9 17975688717443996355 20982279 24 15912227317582632798 21054139 6 18260830402039340018 22393880 68 18333730204297918724 235170 7 16805873100389773583 23559900 14 17845928546515278936 23569914 2 13554008237959906934 24771293 8 18260268565021110228 2838139 119 13118293602690421566 3004659 81 18335977636424970757 312425 83 15938072424060142911 392239 28 15051730897719556422 7495541 125 16702299049508875624 7970288 3 18126001813768437087 999808 66 16702027427192358830 > 515.21 15.25 3.13 1.8 6.49 0.56 -0.56 10.25 6.69 -3.44 0.24 0.87 0.49 -1.53 > 1086.216 > 290.5 > 2 5 10 $$$$