70610302 -OEChem-04252405203D 44 46 0 1 0 0 0 0 0999 V2000 5.2581 3.6598 0.6111 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 2.1897 0.1170 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -1.7642 1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -1.3563 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 -2.1402 -1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -1.0284 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -0.3767 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 0.0113 -0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.8236 -0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6471 1.1671 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1645 -0.2620 0.3482 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1174 0.3624 0.2135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7507 -0.8420 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 1.6738 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 1.3327 -1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.3641 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -0.6657 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 -0.9076 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -2.3658 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 -0.2762 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 -0.9932 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 1.0258 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 -0.4082 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3432 1.6108 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2440 0.8938 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 0.8360 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -0.4470 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 1.0043 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 1.0348 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 1.6393 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 0.9457 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 0.7619 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 2.3602 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 0.2754 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 -1.9943 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 -0.5604 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0677 -2.2511 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -2.2408 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6954 -3.3606 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5094 -2.0077 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 1.5948 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6413 -0.9663 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5796 2.6248 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1818 1.3495 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 70610302 > 1 > 3 554 101 51 678 87 655 524 498 220 257 481 343 675 407 163 229 34 448 511 239 14 504 620 103 88 252 489 491 63 274 584 10 528 525 43 78 309 499 107 267 152 381 106 45 86 493 72 464 324 487 109 576 410 18 556 625 533 42 249 664 596 326 373 90 28 465 447 184 396 351 133 523 526 544 75 77 186 631 69 561 352 329 519 183 115 151 333 71 542 167 33 618 308 208 354 19 276 342 429 298 484 545 268 38 312 50 58 296 506 403 440 27 299 652 66 379 492 336 510 241 143 211 417 227 35 369 608 674 2 482 94 357 502 127 453 474 30 224 11 177 199 282 549 12 236 193 174 165 64 5 445 530 614 310 81 40 365 543 79 247 178 612 328 223 303 171 532 31 623 454 6 203 140 82 23 17 24 126 1 553 130 281 13 55 53 597 423 209 173 20 150 185 22 26 568 677 181 102 116 540 206 > 30 1 -0.19 10 0.23 11 0.36 12 0.28 13 0.58 14 0.19 16 0.66 17 0.57 18 0.2 19 0.28 2 -0.45 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 34 0.37 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.59 8 -0.65 9 0.44 > 7.8 > 8 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 4 7 9 12 13 rings 6 20 21 22 23 24 25 rings 7 2 7 9 10 11 12 13 rings > 25 > 1 > 3 > 0 > 0 > 0 > 1 > 4 > 04356D7E00000003 > 73.4543 > 44.33 > 10 15 17822007666162481585 10411042 1 18196936566406431358 10554248 39 17632292350701107309 10595046 47 18200026386715271775 10835480 77 18339918311663404433 10906281 52 17970349428691471652 11135609 127 18130215043003515976 11796584 16 16702300174168062455 12236239 1 18201719570282069531 12403259 415 17822281371453248013 12596602 18 18412265052101031121 12616971 3 18272923929979587663 12730499 353 18339366374243078112 13167372 99 18201160971078103145 13533116 47 18343022181332652242 13540713 4 18117576217625920658 14341114 176 18408042914317815589 14933364 13 18407762534599787941 15081414 286 18334571377843356108 15183329 4 17632302263648948021 15840311 113 18408605851687379445 17844677 252 18410016516209497253 20281389 69 18410291411512822009 21033648 29 17895478141031141168 21130935 74 18411139164768477547 21267235 1 18337114470843944558 21279426 13 18335415730143697925 22956985 138 15070557723779423306 23081809 10 17632571674104612101 23536379 177 18342738512123460459 23559900 14 18411695500002179856 29717793 49 17703793591580774574 3004659 81 18335983090917508802 3411729 13 18335695109566764800 34797466 226 17775012339972745221 4073 2 18188491409769786203 4093350 32 18272929427986060714 4340502 62 18041553741333499656 5104073 3 18113613513009517929 542803 24 18259983799497245261 633830 44 18040991877627379182 70251023 43 18338802187645225874 9658208 31 17749115525302750458 9996256 80 18334575781033575355 > 496.83 19.04 2.89 1.07 25.52 1.23 0 4.47 -0.19 -6.64 -0.16 -0.16 -0.02 1.34 > 1014.671 > 293.2 > 2 5 10 $$$$