68621154 -OEChem-04242410083D 57 59 0 0 0 0 0 0 0999 V2000 -1.1252 -3.5501 1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 2.5653 -1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 1.5381 0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -1.2543 -0.7312 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 0.8393 2.3428 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 -2.6026 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 -1.0927 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -3.0274 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 -0.5449 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -2.3265 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 0.9654 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -2.7282 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 1.7816 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -2.1298 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 2.1098 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -2.4776 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.9837 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -1.8893 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -0.7027 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 1.7675 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -0.3561 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 3.0286 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 2.3441 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 3.6052 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 0.8530 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.9588 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 3.2628 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 1.4596 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -0.3525 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 0.8568 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -3.1325 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 -2.9151 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 -0.8820 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -0.5644 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -4.1109 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.8758 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 -1.0473 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 -0.7991 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -2.5687 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -1.2423 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6203 1.2772 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 1.2185 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 0.8941 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -3.1832 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -2.1462 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.0036 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 3.3471 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 2.0859 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 4.3197 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 1.3361 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.9014 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 3.7103 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.5980 2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 0.3686 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 2.4010 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 -0.8216 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6269 1.3290 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 4 14 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 68621154 > 1.4 > 1 108 5 102 4 84 81 69 63 3 98 68 8 30 64 21 42 55 58 94 19 36 23 70 12 13 109 7 80 112 37 24 20 82 65 48 14 33 110 77 79 2 31 44 113 32 57 90 15 88 78 95 26 89 18 41 104 83 16 11 47 38 40 62 114 46 22 6 72 53 28 60 101 66 74 76 105 25 45 96 67 92 43 73 91 39 35 9 27 85 17 34 56 111 71 54 59 97 10 87 61 51 93 50 49 29 107 115 106 52 99 86 100 75 103 > 39 1 -0.57 10 0.06 11 0.06 12 0.42 13 0.57 14 0.4 15 0.12 16 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 -0.15 4 -0.62 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 > 11 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 3 6 8 10 hydrophobe 3 7 9 11 hydrophobe 6 15 20 22 23 24 27 rings 6 21 25 26 28 29 30 rings 6 4 14 16 17 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0417136200000001 > 87.652 > 55.823 > 10032420 55 18188195555289937169 10454371 7 18271255988563452532 10816530 23 17317865972415317749 10864689 126 18268707204013440060 1100329 8 18337397135579473637 12788726 201 18409162208338474018 13402501 40 18343303673658121456 1361 2 18334296500395496856 14114211 80 17985548841589966549 14394314 77 18410297969970425293 14647877 51 18124874817911379232 14765038 42 18200891569359820457 14787075 74 18342737390725786436 14840074 17 18339090272328828145 14931854 50 18339346523099655959 14932702 115 18127955443565930609 15297060 5 17988651748316615507 15968369 153 17845083159839676144 17492 54 18337102372406225393 17627616 140 18261669251437569747 18336668 15 18260269685046972157 20764821 26 17975697500408783039 255183 451 17696185186388273759 3052486 1 18265310894104264307 338550 245 18263364844433398589 437795 70 18341904017031272558 463206 1 18337678606477722089 469060 322 17676482856628708988 5047190 69 18340759434407147440 508706 21 18337664334422275355 5171179 24 17914888966257230769 59567204 34 18411702118837219084 > 590.7 13.19 4.71 1.35 11.09 0.74 0.3 -0.12 -5.05 -3.96 0.19 -0.12 -0.1 -0.3 > 1253.08 > 326.7 > 2 5 10 $$$$