54734315 -OEChem-04232416513D 68 70 0 1 0 0 0 0 0999 V2000 0.5832 -1.6413 -0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 2.5883 2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 4.0005 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 1.3878 -2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 1.7073 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.2149 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 0.3777 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 -2.9589 -2.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 0.1392 0.8753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1834 0.9978 0.7812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5900 1.8387 -0.9848 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1288 0.5921 -0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8307 2.4855 1.0756 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1673 -1.3637 0.7710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2486 2.9090 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 0.8907 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 1.3749 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 2.3661 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 0.8566 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 3.4226 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 -2.1899 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -1.7828 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 0.4323 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -2.8790 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -2.5278 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 0.0151 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -0.0404 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -3.8165 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 0.1837 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -0.5125 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 -0.6082 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -0.9681 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2060 -0.4485 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2801 -1.4404 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 -1.2598 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2499 -1.9134 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 0.3072 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.6857 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 -0.1731 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 3.1920 -2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 1.5843 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 2.7487 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 3.0958 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 4.4394 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 3.4871 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -1.5613 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -2.8734 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -1.3484 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 3.5253 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -0.7214 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -2.8075 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 0.0391 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 -3.4590 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 -3.9372 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -4.8057 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 0.7064 -2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 0.9329 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -0.5889 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 -1.3649 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -0.9176 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3985 0.3054 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6136 -1.4951 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1531 -0.6037 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8048 -1.7935 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1151 -1.9971 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8493 -1.8302 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5047 -2.9621 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 -1.3218 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 23 1 0 0 0 0 7 56 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 26 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 54734315 > 1 > 1 6 8 5 3 7 4 10 2 9 > 43 1 -0.43 10 0.14 11 0.12 12 0.06 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 19 0.49 2 -0.68 21 -0.06 23 0.08 24 -0.12 25 0.71 26 -0.14 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.45 52 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.53 8 -0.57 > 7 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 21 24 25 rings 8 9 10 11 12 13 15 16 17 rings > 36 > 5 > 1 > 5 > 0 > 0 > 1 > 231 > 03432DEB00000001 > 92.0146 > 60.9 > 10076449 9 18407760326807159002 10930396 42 18340186550199437850 1100329 8 18339081604873626659 11578080 2 17981611777159233380 12035758 1 18273220810866897394 12788726 201 18264509355013640572 13140716 1 18335990881993302784 14068700 675 18202563995275771921 15131766 46 15695718256450543002 15219462 58 16627418849907730105 15439362 3 16597289942226879284 15849732 13 18186518817121344846 16728300 4 18045486527139341898 16945 1 18041013816441581476 17492 54 18043272269280791509 20028762 73 17989492944053911343 20691752 17 17679282316328117177 21304304 249 18412825802403552879 23419403 2 17344608552198084970 24893992 56 17968101954437329067 3178227 256 18339657723650367715 3383291 50 18412824672917643650 4340502 62 15410898452638803709 57527295 17 17906178708198813511 57527452 28 18261114054121533714 58260988 393 15195298481971610619 9896288 288 17984424040192939008 > 693.91 13.92 4.15 1.9 1.31 0.59 -0.66 -10.83 3.97 -0.36 0.13 0.83 0.36 -0.65 > 1488.763 > 379.9 > 2 5 10 $$$$