70407163 -OEChem-05082403513D 55 56 0 0 0 0 0 0 0999 V2000 1.1819 -1.1988 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -2.6468 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 0.1173 -1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -1.3273 -2.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 0.3743 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 0.3810 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -0.4732 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 1.2865 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -0.4256 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5821 1.3113 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -1.2983 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5595 2.2391 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -1.0543 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 -0.5007 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 -1.7374 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 -1.2182 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 -1.9274 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7549 1.0070 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -1.4095 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -2.0927 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -1.9288 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -0.8448 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1593 1.6061 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.7967 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2603 2.9948 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 3.1854 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 3.7843 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 0.0042 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 1.4060 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6253 -0.6442 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1553 0.7095 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -1.5104 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 -0.1095 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3491 0.9350 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8205 2.3044 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 0.6071 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -0.7544 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 1.6439 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0033 0.2997 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -0.9605 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -2.3428 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 3.2664 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 2.2403 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7312 1.9176 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 -0.9318 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -0.8323 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -1.2926 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -2.5024 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 -2.2070 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 1.0051 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 1.3462 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5767 3.4612 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 3.8003 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 4.8655 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 0.3649 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 55 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70407163 > 1.2 > 1 116 98 18 36 23 119 25 118 80 34 38 94 67 86 77 57 112 10 26 58 43 53 70 79 2 95 35 89 24 109 32 81 107 4 40 106 115 78 110 37 31 65 5 11 29 90 101 99 64 7 87 85 61 75 103 100 22 28 3 30 12 88 56 117 66 6 108 97 72 93 105 73 52 91 102 74 104 76 54 17 120 51 111 84 33 63 59 114 113 9 46 41 14 20 92 44 16 45 47 83 13 21 49 19 69 27 82 55 15 48 39 42 68 60 62 96 71 8 50 > 29 1 -0.43 11 0.28 13 -0.14 14 0.29 15 0.09 16 0.09 17 0.63 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.63 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.65 4 -0.57 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 > 12 > 9 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 6 13 15 16 19 20 21 rings 6 18 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043253FB00000001 > 62.2518 > 45.741 > 11135609 201 18336270038136060619 11477941 20 18272359911238653773 12633257 1 17167872962612374007 12895837 130 18344144791189148717 12988421 55 17531241729991843499 1361 4 8934739786022059400 13690498 29 16844708963511280247 14150022 121 18187374267680782531 15163728 17 17701547195563791887 15183329 4 16630251364234871078 15604295 49 18270395131579777552 18643901 69 10879993558115421387 21033648 29 18336557049284028270 21307412 95 11095584660520219537 21401589 2 18262244305336188449 21756936 100 18334011704912551218 21792965 106 18059009476931768496 23516275 100 18046903779810185085 23523766 6 17047659224453014175 2838139 119 18127970798305809933 3711267 37 18262527022208287980 437795 150 12751229337780606884 437795 83 17704079469411329768 44802255 64 17847061086172231231 504579 68 15554449605094393276 5104073 3 17603588487034930714 6201460 15 11245686782934051528 636775 72 18409449202575149656 999808 66 12035446143132704472 > 532.17 24.25 3.65 1.79 91.69 2.81 -0.05 27.06 4.33 -5.53 0.57 -2.64 -0.84 0.97 > 1102.166 > 303.2 > 2 5 10 $$$$