23535 -OEChem-09042102523D 43 43 0 1 0 0 0 0 0999 V2000 0.0689 -0.5441 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -1.9984 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -0.7523 0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -1.6545 0.2841 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2626 -1.0631 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -0.0960 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -2.3531 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 -2.4995 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 0.4762 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 1.5929 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -0.8717 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 -3.8298 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 0.3566 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 2.1140 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 2.4388 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 0.3770 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 1.4602 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 1.5459 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 2.6291 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 2.6720 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 -1.8787 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -0.5177 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -0.6241 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 0.7003 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -1.6242 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -3.0030 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -2.9964 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -1.9569 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -0.1055 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -4.3165 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -4.4540 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 3.1192 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 2.1571 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 1.4736 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 2.6313 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 1.9900 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 3.4029 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 1.4538 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 1.5932 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 3.5049 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 3.5818 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -1.6073 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -0.7002 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 23535 > 1 > 3 249 403 461 234 62 93 274 153 441 206 192 121 511 107 552 304 229 271 518 324 15 140 318 38 54 382 81 336 201 375 525 580 393 517 216 103 215 285 555 373 16 160 291 169 96 132 342 138 550 186 497 221 150 561 534 184 305 171 97 565 262 85 83 157 447 112 47 76 328 309 134 164 227 465 89 48 446 310 86 106 10 514 211 281 41 562 307 457 387 557 516 410 228 209 185 40 26 71 8 34 230 302 195 24 136 9 418 44 137 92 46 422 23 413 75 453 30 528 111 110 563 212 172 49 372 472 245 88 290 471 28 90 4 70 42 152 31 21 286 495 72 183 198 11 13 295 430 148 29 2 257 244 67 52 502 39 122 489 280 255 332 425 533 371 543 1 369 202 243 135 427 437 469 352 128 325 5 547 327 113 314 296 568 341 > 28 1 -0.43 10 -0.28 11 0.63 12 -0.3 13 0.09 14 0.14 15 0.14 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 38 0.15 39 0.15 4 0.42 40 0.15 41 0.15 42 0.4 43 0.4 6 0.14 8 -0.29 9 -0.29 > 7 > 6 1 12 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 3 10 14 15 hydrophobe 6 13 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00005BEF00000003 > 65.134 > 30.446 > 10382601 240 18116154355347692073 10411042 1 17329993491455127735 11045515 52 17254543323982151423 12107183 9 18336816503841677234 12173636 292 18198615734302660639 122479 349 18335140937692708667 12633257 1 18041548196372601168 12788726 201 18049710021499563995 13583140 156 17530956995277048763 13590594 115 17260204193909410907 14767858 380 18199731679498158701 15342168 16 18408044009471341709 15442244 35 18334849563454502216 15475509 8 18197226854307692166 1741750 31 18340207483126148199 17810953 82 18337958874742858365 17834072 32 18410013264412968885 18785283 64 18267027150483672511 20715895 44 18266736888230675689 21524375 3 18335416881141893175 22113638 7 18337670927155584829 22182937 141 18261960768326827945 235170 7 15195566797226788313 23558518 356 18116154548453025691 23559900 14 17988084512945934896 245318 6 18042706025209488357 335352 9 18409166580878366934 394222 165 18335414617662772827 474 4 18337671915208344681 5104073 3 18114455760185677984 6328613 192 18334301998401639196 7164475 11 18053938738935339086 7832392 63 18335698412106107556 9981440 41 18338513165677760042 > 394.87 9.29 4.07 1.05 4.99 1.72 0.1 -9.87 1.02 0.95 -0.64 0.08 0.46 -1.2 > 807.516 > 227.8 > 2 5 10 $$$$