41879612 -OEChem-03282419423D 35 36 0 0 0 0 0 0 0999 V2000 -2.4901 -0.4545 -0.9101 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -2.0951 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 2.6402 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -2.1570 0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 0.1464 0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -0.9940 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 1.4135 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 0.0462 0.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -0.6229 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 0.1908 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -0.9817 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -0.9148 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 1.4188 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 0.2751 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 -0.0389 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 0.1759 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 0.4991 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6980 0.5961 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 0.3623 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -3.2906 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 3.7851 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.4242 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 0.3089 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.0608 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 0.3091 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 0.0997 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1760 0.6752 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6974 0.8468 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 0.4253 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -4.1370 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -3.3301 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -3.3888 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 4.6731 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 3.7854 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 3.8453 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 41879612 > 0.8 > 1 133 86 38 200 141 87 158 146 145 67 142 193 22 79 101 36 144 24 118 161 137 129 135 8 163 197 78 110 92 113 199 10 188 183 202 44 170 75 76 108 104 196 18 157 187 160 88 20 15 189 192 17 180 81 203 41 124 103 162 149 84 169 82 64 4 60 52 27 151 164 117 66 54 37 139 147 114 55 134 132 33 34 53 178 123 148 69 140 21 184 167 14 107 48 47 198 150 97 190 77 119 172 126 25 174 68 155 159 179 43 11 51 85 173 26 194 23 166 153 112 171 73 74 138 29 2 12 156 116 6 57 80 63 45 40 72 109 65 201 130 154 181 111 5 165 3 99 95 9 89 128 96 175 131 177 70 152 168 49 93 94 61 100 71 136 121 182 98 122 176 19 46 58 91 105 59 127 31 28 115 56 185 30 35 106 62 16 120 90 50 125 102 39 32 195 13 191 42 83 143 7 186 > 27 1 -0.33 10 0.74 11 0.57 12 0.39 13 0.39 14 -0.15 15 0.41 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.36 20 0.28 21 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 4 -0.57 5 -0.55 6 -0.62 7 -0.62 8 -0.62 9 0.29 > 7 > 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 6 6 7 10 12 13 14 rings 6 8 15 16 17 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 027F083C00000001 > 59.1557 > 30.447 > 10411042 1 18050288064606392674 10595046 47 18272649091101525021 10763959 59 18260265209817747541 10912923 1 17846780715508276491 12236239 1 17917710176383065979 12403259 415 17894346657856574797 12616971 3 18131354077368222939 12730499 353 18260271849610281562 12788726 201 17131564876791729817 13167372 99 18200317615578951705 13533116 47 18342177739338533170 13955234 65 18335415751618554146 14170010 4 18411697674083890994 15081414 286 18260550051669328469 15183329 4 17560803217222930693 15483637 11 18120372055924704453 17844677 252 18338519642899950509 17870717 6 14476967809456805053 19427546 62 18265334083197099722 20157964 124 18411981377220148362 20612939 158 18413388722197355019 20645477 56 18040712605979083671 20645477 70 18411985737013478090 21033648 29 17385434428302208125 21033650 10 15338302111009869475 221357 26 18336825295091138172 22224240 67 8430017747661375942 2303208 19 17749402438166733499 23081809 10 17703789215652593491 23402655 69 18200874083977998902 23559900 14 18412263956700137386 2916195 48 18041555948999651481 29717793 49 17489878128661850020 3004659 81 17632580422615598382 3014965 18 18336262323842513999 495365 180 18270955856200984330 5104073 3 18115582798242795930 6025842 7 18413108368671371558 633830 44 18335973246726249199 8272917 22 18342178869273946726 90127 26 18113334185595660229 9658208 31 17240774998581111482 > 398.49 16.59 2.87 0.99 20.01 1.04 0.07 3.98 1.48 -7.7 0.07 1.64 0 0.17 > 820.023 > 230.6 > 2 5 10 $$$$