68224593 -OEChem-03282411103D 40 41 0 1 0 0 0 0 0999 V2000 0.0045 1.9311 0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 -2.8094 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.1578 1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 2.1432 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -1.5414 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 -0.1364 -0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1706 -0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1223 -0.2136 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -0.4807 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 -0.2518 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 0.8868 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 0.7380 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -1.7107 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -0.6349 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 1.0815 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -1.4354 -2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -0.0931 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 2.1568 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 -2.7226 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 1.1721 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 2.2978 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 0.9510 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -1.0461 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -0.2141 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 0.6896 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 0.3083 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 -1.4563 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -2.3588 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -1.4258 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -0.9435 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 3.0620 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -2.7898 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 -2.6568 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -3.6416 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 1.2746 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 3.2852 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 0.5866 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 1.9284 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 0.2608 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 1.7479 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 40 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 15 22 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 68224593 > 0.8 > 1 12 7 24 17 8 21 2 20 19 6 26 15 16 11 4 5 25 27 3 9 13 10 18 22 23 14 > 26 1 -0.53 10 0.12 11 0.03 12 0.05 13 0.62 14 0.62 15 0.45 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.06 26 0.37 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 4 -0.57 40 0.45 5 -0.48 6 -0.73 7 0.36 9 0.03 > 5 > 8 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 10 11 17 18 20 21 rings 6 5 9 10 11 12 13 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 21 > 0411065100000001 > 58.1387 > 40.621 > 10319926 262 18267282383779333152 10411042 1 17543347610670023259 10498660 4 18409164385780962613 10646746 165 18409165532753456456 10670039 82 17823431400407368692 12173636 292 18335415755770830111 12236239 1 17531241760293380674 12390115 104 18198072387339769697 12788726 201 16809006807181827946 13544592 145 18342747269245142798 14251757 17 18272940388257030356 14790565 3 18339084770666165065 15196674 1 18336541745893286216 15375358 24 18272086119393744260 18186145 218 18270691878430641336 19784866 240 15123234260972841452 200 152 16199876072650328454 20645477 56 18410294726404401481 20645477 70 17060345089482131014 22122407 14 15285650850189903789 22182313 1 18271257100390418990 23227448 37 18337950190097089253 23366157 5 17535749590538170443 23402539 116 18339349864320162022 23526113 38 17847061073239622050 23557571 272 18341336703232627690 23559900 14 18343586214197970438 2748010 2 18121767590310227499 2838139 119 16081628021247573207 3472631 163 18187649145630223404 474 4 16950568765874480962 4990 188 18202002088381997292 5104073 3 18115588128708985289 5281201 14 17988649558083838964 633830 44 18200586987179592629 9709674 26 18271810146053875228 9981440 41 18260823787594779611 > 419.31 10.25 2.66 1.34 3.67 0.64 0.63 -3.64 2.09 -1.95 -0.16 2.22 0.49 1.66 > 887.306 > 233.5 > 2 5 10 $$$$