71132391 -OEChem-04242414523D 41 41 0 0 0 0 0 0 0999 V2000 -1.4272 -2.5806 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 1.8122 1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 0.5195 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -0.2237 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.3161 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 1.9876 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 -0.0870 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 0.5056 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -0.4528 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.4910 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.5435 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.7903 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 0.7220 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 0.1697 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 -1.5593 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 0.0369 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 0.7102 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 0.2567 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -1.2322 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 2.5894 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 2.1020 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 2.4390 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 -0.0065 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4246 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 -1.1467 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 1.0527 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 0.9662 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 -0.5210 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -0.1204 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 -1.5956 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 1.6986 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -0.2546 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 1.2326 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -2.4750 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 0.4861 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -1.0226 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 0.2599 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 0.6039 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 1.7788 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -3.2977 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 2.5317 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 71132391 > 0.6 > 1 34 45 37 36 30 46 39 3 41 43 26 32 38 29 23 42 44 40 7 6 25 24 12 9 16 15 31 48 13 10 27 35 28 19 5 11 18 33 2 47 20 14 22 17 8 21 4 > 14 1 -0.53 10 0.08 11 0.14 12 -0.15 13 0.08 15 -0.15 2 -0.53 31 0.15 34 0.15 4 0.14 40 0.45 41 0.45 5 -0.14 9 -0.14 > 5 > 5 1 1 donor 1 17 hydrophobe 1 2 donor 4 3 6 7 8 hydrophobe 6 5 9 10 12 13 15 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 043D64E700000001 > 39.3332 > 25.372 > 106641 1 11170211872533074876 11796584 16 13973963199300008453 12251169 10 11458431206550578777 12670543 26 18129948875395223652 12670546 177 18201998858682661508 12892183 10 13695863671694145685 13288520 33 14548740594652670765 14350574 20 17988643034197048303 14420673 8 9004016676472360028 14911166 2 18273214200964651306 14993402 34 18273495663077585114 15209294 21 14056997209074543790 16945 1 18343574140427898715 17959699 21 18114752620199621924 1813 80 13686306798514914456 18186145 218 18059558201246499633 187816 3 18130791144035443218 193927 3 13470696974854653188 19784866 170 10809342209189559840 19784866 240 14979962488082521629 200 152 14692573208620041830 20645476 183 18187367661815768378 20645477 70 16702301274227867436 20739085 24 15105247045147910800 20871999 31 18130796624720018816 21069387 34 16128658586910424306 21637258 2 14117510992025614508 22079108 93 15068629313517934240 22182313 1 17984694782251689666 22713019 99 17418655067848823134 22854114 59 12757149065085784027 23114952 82 18050567343936313631 23227448 37 16588317132178593324 23379529 103 16770681126003548415 23402539 116 17560529404430965840 23402655 69 18198893739478422121 23493267 7 17967250892711320219 23557571 272 17968107455461928467 23559900 14 14764050281983044698 25 1 18340196393821361411 25147074 1 17913497835230199994 26918003 58 11600005440218229001 2748010 2 18055624277058904019 2838139 119 17385719197281542908 3759504 43 17967818270681675530 4175511 318 18335706052541775318 465052 167 10951757612313135324 474 4 16081379578547837084 5104073 3 11242508013323365749 559249 180 13398084041075736847 58807428 26 11386367071510204504 69474 34 11746944204166757399 76465 3 11455588990510156637 > 338.11 9.92 1.74 1.43 8.06 0.45 0.24 -4.25 5.5 -0.65 0.08 0.38 -0.45 -0.32 > 681.523 > 200 > 2 5 10 $$$$