4076092 -OEChem-04232402583D 57 60 0 1 0 0 0 0 0999 V2000 -4.8033 0.0081 -0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -0.0275 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9204 2.1482 1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -2.9215 1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.2022 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 2.0777 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4849 0.1401 -0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -1.5100 -0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -0.8498 -0.7559 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -1.0560 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -1.9138 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -2.1678 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.6969 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -0.8185 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 -0.4225 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.6716 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 -2.5279 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7018 -1.4322 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -0.6598 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 -0.0935 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -2.2844 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 1.1433 -0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0942 0.3309 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 1.3924 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -0.4222 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3058 0.9962 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 1.5177 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 0.9836 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 1.7287 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 2.3906 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9045 1.0391 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9316 2.0860 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4336 3.2914 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -2.6920 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -1.6312 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 0.2421 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -0.2075 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -3.1962 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 -1.2669 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 1.1881 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 -2.7622 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 -1.6171 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1712 -1.2555 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2956 0.5592 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1569 1.7946 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2963 0.7119 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9654 2.2644 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 1.2995 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 2.5609 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 2.4323 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 3.3032 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 2.3887 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3116 1.1685 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2750 2.1384 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0830 3.2623 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0467 4.2162 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5266 3.3290 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 12 2 0 0 0 0 5 19 2 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 41 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 4076092 > 1 > 1 128 153 125 197 158 108 165 27 196 187 198 189 209 126 31 162 192 195 145 190 56 210 85 213 82 157 114 122 127 191 208 154 138 136 4 79 80 221 159 76 91 70 133 94 176 6 59 185 15 218 139 211 32 12 194 36 129 224 29 44 166 111 177 201 89 204 68 220 60 21 30 147 67 8 120 168 95 28 11 118 164 117 96 58 188 137 142 178 193 151 81 179 175 113 22 171 69 149 53 167 41 86 73 186 144 199 206 148 93 99 200 103 203 155 101 61 46 40 219 88 2 23 26 104 222 57 109 77 18 42 141 38 152 184 10 62 215 75 130 17 13 123 5 183 98 202 51 212 161 223 37 49 107 97 181 116 64 112 205 45 20 180 135 105 9 19 63 182 50 48 55 25 66 3 14 217 83 52 132 131 163 16 90 43 106 47 134 174 115 110 169 146 214 173 72 84 140 150 33 92 74 172 207 87 78 7 71 54 100 160 102 24 35 143 65 34 121 39 156 216 170 124 119 > 40 1 -0.36 10 0.03 11 0.09 12 0.54 13 0.36 14 0.08 15 -0.18 16 -0.04 17 -0.15 18 -0.15 19 0.57 2 -0.36 20 0.12 21 -0.15 22 0.34 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 28 -0.15 29 -0.15 3 -0.36 31 0.66 32 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 41 0.15 42 0.37 43 0.15 48 0.15 49 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.47 9 -0.55 > 9.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 6 10 11 14 17 18 21 rings 6 2 3 23 24 26 27 rings 6 20 23 24 25 28 29 rings 6 8 10 11 12 15 16 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003E323C00000001 > 100.912 > 55.899 > 10 15 18040997323735314893 10299344 5 15864344797130846050 11409948 8 18261686918098957193 12838862 33 17821723906990708933 13540713 5 14116136555658315447 13668630 136 8286210452810648462 14556957 393 15626234541032594817 14856354 85 16515965986260010402 15142383 8 18341330076979012552 15183329 4 16415481571426111502 15352257 5 8214146265555140804 15461852 350 18059573645643181815 15776043 110 16660362562927921285 18643901 69 10447928378375432963 19302320 297 18187368731115204996 20105231 36 12324233942058396976 2026 5 8574719000582609033 21033648 29 18269822255486436072 21307412 95 11743541199553969405 21792965 326 17202772489003649241 23522609 53 16298970726641038870 24771293 8 18333731300263458077 3633792 109 17060346188582457990 437795 83 17417819409311329817 44280117 145 18197496431756040391 44802255 64 17847059991609906503 4516262 110 18265044748957511823 4760202 170 17060048281879044608 504579 68 15123509224852958068 5372103 7 17847062160056427597 5385378 56 17968090881278520754 54039377 194 9151168762301319505 57303763 176 17630615522781306600 5758199 1 18334858282433344031 5937810 71 17632303316443970241 6009941 240 18334016120344335482 6058803 2 16374411650368883583 636775 72 18410575068169772045 6691757 9 17313101986797069451 9896288 288 17749957789949307179 9953998 17 17748825245484404502 999808 66 11025793206241634138 > 628.08 31.28 3.06 1.37 19.41 0.33 0.13 32.76 4.72 -5.62 1.35 -0.52 -0.41 1.93 > 1358.689 > 341.1 > 2 5 10 $$$$