70611902 -OEChem-04262401313D 62 65 0 1 0 0 0 0 0999 V2000 1.2554 -1.1167 -0.5259 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 0.6597 1.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.0921 2.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -1.4886 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 2.4452 -1.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 -0.1042 -0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.0927 -1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 0.5608 0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6784 0.9615 -0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8248 1.1522 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9270 0.5502 0.3815 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4288 -0.1883 0.4877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4796 2.1368 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -0.7906 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 1.6882 -0.6909 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6145 -0.7656 1.6853 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9871 -0.0754 0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5188 1.6189 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 1.6045 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -0.7577 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 0.3737 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 2.8665 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 1.5781 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 0.9609 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -1.4107 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 -1.1313 -0.2937 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5785 -0.2554 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -2.0659 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -1.5158 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 -2.4589 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 -2.8473 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 0.1654 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 1.9386 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 3.0581 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 2.3285 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -1.6201 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 -1.0776 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 1.2659 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -1.8084 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 2.6514 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 0.9991 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 2.5371 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 1.8845 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 1.2149 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 3.6190 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 2.5583 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 3.3526 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 0.0315 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 1.9454 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 1.1067 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 0.6443 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -1.8506 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -0.5556 3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 -1.2428 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 0.1002 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 -3.0055 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -3.2604 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 -2.3993 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6574 0.5973 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 -2.1132 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9256 -2.9242 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6322 -3.8182 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 48 1 0 0 0 0 3 16 1 0 0 0 0 3 53 1 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 59 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 70611902 > 0.8 > 1 3 5 4 2 > 26 1 -0.34 11 0.34 12 0.34 16 0.28 17 0.28 18 0.06 2 -0.68 20 0.45 21 -0.12 23 0.49 25 -0.29 26 0.34 27 -0.14 28 -0.14 29 0.54 3 -0.68 4 -0.57 48 0.4 5 -0.57 52 0.15 53 0.4 55 0.15 56 0.15 59 0.4 6 -0.68 7 -0.57 > 4.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 11 13 15 rings 6 10 12 17 18 21 23 rings 6 17 21 25 27 28 29 rings 6 8 9 10 12 14 16 rings > 31 > 8 > 1 > 0 > 0 > 0 > 1 > 72 > 043573BE00000001 > 111.4786 > 71.15 > 10366900 7 16805325474536837612 10498660 4 14707213223012933390 10622 236 18263625308578264299 11578080 2 18269536317628229400 117089 54 18194969771553572183 11796584 16 18058733477315634078 12166972 35 18411983571985626340 12236239 1 18412267250391128293 13224815 77 18410853274169468104 13583140 156 17631712920852623424 13782708 43 17632292389292606671 13911987 19 15574717984475398607 14251751 18 17988642978288952006 14347332 77 18410570678501705495 15183329 4 18187072963325291615 15788980 27 18340208488164306808 16945 1 17894636963402330968 17349148 13 18409737235528421818 17492 54 17970069057141093325 1813 80 15482676787919210240 18186145 218 16370731413409857512 18222031 100 18334573512910768594 18681886 176 18411979174635181054 20028762 73 18412823581990818766 20691752 17 16877941612097729412 20775438 99 17903623421738350975 21857420 4 16904642405511452414 221357 26 17894915100709495612 22393880 68 17894903014798105973 23522609 53 18055104135867915801 23557571 272 18341882013586826232 23559900 14 18131058308260557056 23569914 152 17320947908103926623 23569914 2 13264645343035268726 2838139 119 12540692656280647135 3004659 81 18410570703860247415 3286 77 18060701672033407232 392239 28 12391221661651546110 44062 13 18340202995069960005 463206 1 18130219488432239975 5104073 3 16845294946920642019 57527293 21 15697708315649326774 633830 44 17458632181090105664 70251023 43 18187076256789734091 7495541 125 17847061107773420560 7970288 3 18197772405222763583 9709674 26 18040729090401396488 9849439 229 7924540443913981431 9981440 41 17540262368626924056 > 595.48 12.52 2.78 1.89 4.44 0.08 0.92 8.89 -5.63 1.92 -1.11 -0.95 -0.25 -1.34 > 1292.558 > 326.4 > 2 5 10 $$$$