5280829 -OEChem-10081920413D 39 39 0 0 0 0 0 0 0999 V2000 -1.1550 0.6064 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 1.2411 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.7054 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -0.1619 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 2.0470 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 1.5787 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 0.9085 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -1.2334 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 2.3869 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -2.1109 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 0.2487 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 0.5409 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -3.1602 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -2.1044 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 -0.8019 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -0.5098 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.1811 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 1.2608 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.9609 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 -0.3738 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -0.1743 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 2.7381 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 2.6548 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 1.1006 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -1.2926 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 3.4086 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 2.4267 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 1.8495 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 1.0544 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -2.9918 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -3.1468 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -4.1570 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -1.1246 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -2.3904 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -2.8277 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -1.3343 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 -0.8058 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -1.9995 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 0.0260 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 5280829 > 0.8 > 1 55 63 531 89 513 44 149 385 349 54 67 121 470 235 312 400 150 492 119 143 598 293 520 75 24 94 183 339 201 104 148 430 309 313 368 187 505 441 447 66 140 472 103 491 58 479 73 412 261 652 363 2 266 651 50 406 161 49 622 660 471 354 234 4 639 118 502 153 641 322 648 47 136 112 294 552 96 25 107 167 109 39 323 389 83 64 316 259 231 429 594 181 128 413 45 38 274 421 116 511 100 155 199 9 419 617 189 86 361 42 37 78 40 35 632 14 416 12 188 478 124 145 319 97 258 81 193 5 95 92 372 198 498 26 84 19 627 534 169 135 3 20 331 61 279 283 51 320 88 7 30 48 33 34 36 8 578 537 111 139 16 10 13 6 > 24 1 -0.53 10 -0.28 11 0.08 12 -0.15 13 0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 2 0.14 24 0.15 25 0.15 29 0.15 3 -0.28 36 0.15 37 0.15 38 0.15 39 0.45 4 0.14 5 0.28 6 -0.29 7 -0.14 8 -0.29 9 0.14 > 5 > 5 1 1 donor 1 9 hydrophobe 3 10 13 14 hydrophobe 4 2 3 4 8 hydrophobe 6 7 11 12 15 16 17 rings > 17 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0050943D00000001 > 28.7587 > 25.377 > 10064457 181 18195255639663225586 12596599 1 17988653977447125703 14178342 30 18268139869235955144 14251705 54 18409730634095233058 14251711 518 18126562310641046894 14251717 144 18338795723128653515 14251757 17 17827607315837278229 14251757 5 16540756292310537254 15209289 33 18130508630151582496 20442098 301 17988362563831111512 20645477 70 18261946466217698349 21427221 339 17629507236086718435 22445834 79 18202285814090447673 2255824 54 18126007310646067688 23557571 272 16081371903283205225 238 59 17973690792392174143 2803657 2 17554287644223482798 5262128 65 16226059880834430340 8199 65 18338794619411560378 8272917 22 18411145766127553209 > 343.98 5.97 3.06 1.47 1.75 1.18 -0.46 1.13 0.92 -2.21 -0.04 0.48 -0.01 -0.15 > 690.45 > 202.8 > 2 5 10 $$$$