56339198 -OEChem-04252410133D 54 56 0 0 0 0 0 0 0999 V2000 2.3279 2.0894 1.7304 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -2.1769 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -2.8157 -2.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1674 -2.5668 -0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 -1.8512 -0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 1.1059 -0.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 0.0726 0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -0.4806 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 0.0848 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -0.4820 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 -0.6265 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 0.8249 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -1.6222 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -1.7682 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 3.1304 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 2.4248 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -1.0791 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -2.5950 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -2.0845 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 4.4744 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 3.0906 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -2.0433 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 -1.2165 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -2.7326 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 5.1096 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.4285 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -1.0595 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -1.0135 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6191 0.3495 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4116 1.0286 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 0.0952 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -1.4982 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 0.0251 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 1.1512 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -0.1383 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -0.5492 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -2.5561 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -0.4447 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -3.1374 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 5.0125 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 2.5678 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.6868 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -3.3774 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 6.1497 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 4.9390 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -0.1079 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 -1.1501 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 -3.7602 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1611 -0.5923 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2023 0.9915 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 0.7129 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8620 1.9683 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8396 0.3942 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 1.2522 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 19 2 0 0 0 0 5 28 2 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 56339198 > 1 > 1 52 22 48 137 106 56 61 87 132 131 65 116 58 124 62 141 119 3 23 86 36 31 51 140 94 24 93 118 55 121 27 32 85 102 13 109 12 125 67 76 88 25 135 138 105 107 33 39 91 5 81 117 4 145 15 89 41 120 43 112 98 18 42 77 20 60 19 34 128 74 73 35 83 101 95 6 103 127 123 29 142 7 70 53 49 26 59 68 8 139 46 129 144 78 57 14 99 16 63 133 54 90 47 72 79 45 92 97 44 30 134 113 130 71 82 104 28 100 80 9 143 21 115 84 10 108 75 38 114 111 136 2 96 110 126 50 64 69 17 11 66 147 146 122 40 37 > 39 1 -0.08 10 -0.09 11 0.06 12 0.33 13 -0.18 14 0.03 15 0.04 16 0.23 17 -0.15 18 -0.15 19 0.66 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.34 28 0.57 29 0.3 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.5 5 -0.57 51 0.37 6 -0.57 7 -0.73 8 0.14 > 11 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 19 anion 4 8 9 10 11 hydrophobe 5 1 6 12 15 16 rings 6 14 17 18 22 23 24 rings 6 15 16 20 21 25 26 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 035BAAFE00000001 > 69.2002 > 55.959 > 10763959 59 18410012173902719395 10815517 723 18198359359368094009 11421498 54 11242233156791226326 11513181 2 17977948209000101775 11578080 2 7996813465010589118 11719270 70 10303814276462410883 12166972 35 18200880677069673579 12788726 201 18115309965131116522 14068700 675 17917436405865560873 14289585 56 18341321198379922319 15210252 30 17749394823205522460 15238133 3 17676199204193457602 15320295 198 18113888344479449981 15347590 135 10809345533932630183 15420108 30 17479155915081267080 15475509 8 18340214007287271243 16087824 20 18335697209478880481 16988056 13 18338234980641125372 18335252 114 18411694388312739767 20715895 44 18339632443478001705 21133410 127 17537151829063156245 21285901 2 18272100353422278814 21857420 4 18410022035226817996 21860390 5 18339927133320216599 21987440 362 17539692817150630956 23559900 14 18340205305836647187 3103668 31 18191304875326178261 340366 18 18270403922121992855 4066623 53 18337957783878518804 4144715 1 18115876385333885923 437795 70 18337678524936133817 46939830 39 17894640248883943085 5081480 168 18337946899967180149 508180 173 18333454235896504361 6086070 43 18261113010692700051 > 587.8 14.71 5.82 1.68 27.18 8.55 0.26 -8.52 7 -3.16 1.08 -0.97 -0.1 2.68 > 1232.283 > 332.8 > 2 5 10 $$$$