49795816 -OEChem-05072422533D 56 58 0 1 0 0 0 0 0999 V2000 -3.4064 4.0409 -0.9876 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -1.6107 -0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -3.0820 0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 -1.6729 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 1.0798 -0.2405 N 0 0 2 0 0 0 0 0 0 0 0 0 2.7479 -1.5729 -0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 0.5191 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6291 1.4967 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.3257 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 0.7544 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 1.3782 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -0.9927 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 2.0337 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -2.9702 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 3.2910 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 1.3891 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -3.3216 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 3.9034 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 2.0015 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 3.2586 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -2.7323 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 2.8370 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -1.9086 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -3.2000 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -1.5527 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -2.8440 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 -2.0203 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -0.8281 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 1.9753 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 1.1046 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 2.7818 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 3.1151 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 0.1994 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 0.3905 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 1.8105 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 2.0134 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 0.4454 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -0.9928 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 -3.5487 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -3.1838 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 3.8084 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 0.4082 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -4.3812 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -2.7071 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 4.8835 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 1.4820 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 1.8963 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 2.6499 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 3.2407 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -1.5402 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -3.8657 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -0.9100 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -3.2160 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 -0.6408 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 0.1441 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -1.3223 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 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 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 49795816 > 1.2 > 1 95 355 79 90 46 314 14 220 22 379 316 418 56 7 26 374 219 497 82 159 250 68 110 19 267 148 334 300 167 377 233 359 125 388 483 178 337 440 10 295 191 358 460 351 188 24 152 476 285 100 28 135 338 173 226 368 292 246 441 196 433 115 157 265 207 8 16 150 394 348 435 395 294 228 248 34 278 200 364 84 237 49 144 120 215 4 60 143 54 339 5 134 216 451 123 32 231 137 206 55 281 25 210 72 116 194 12 263 234 53 67 303 31 6 2 107 44 33 > 35 1 -0.33 11 0.41 12 0.58 13 -0.14 14 0.3 15 -0.15 16 -0.15 17 0.28 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.08 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.36 38 0.37 4 -0.36 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.69 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 0.26 9 0.21 > 10.8 > 9 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 4 5 7 8 9 rings 6 13 15 16 18 19 20 rings 6 21 23 24 25 26 27 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D2E800000001 > 94.3119 > 45.671 > 1100329 8 17688303491322459027 12422481 6 18121529928310748033 12553582 1 18121781896355628088 12788726 201 18261390100338567272 13075007 39 17753354220317091931 13122387 1 17619070534155757546 13402501 40 18410293631261756331 13561361 72 18335137540584684441 14114211 80 17980788217332959582 14251757 5 18190466149943878061 14363568 33 17180266902308885505 144659 178 18335426742218708485 14681490 219 18339065069840342359 14725015 67 18336251397192356498 14790565 3 17040638860073804572 15210252 30 17972606760327848660 15927050 60 18123461688874274117 15968369 153 18199446836887493437 20764821 26 18410570648141340391 20775438 99 17837742583746511983 22113638 7 17908984649056632198 238 59 17689439278222431152 3014063 31 18411420617695052623 3027735 51 18413103970529726369 338550 245 18334301941611853604 5047190 48 17835793471410555776 653340 110 18340759416657494472 66674814 147 17546442280945791560 > 552.51 9.81 6.38 1.17 0.85 1.12 0.22 -0.09 0.17 -4.8 -1.18 -0.05 0.05 1.38 > 1145.627 > 319.9 > 2 5 10 $$$$