5459583 -OEChem-05251307523D 68 70 0 1 0 0 0 0 0999 V2000 2.9966 0.9910 -0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -4.4849 -1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 1.5115 -2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 4.9614 1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 4.8207 -0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 0.2627 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -5.6098 0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -1.3273 2.6186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 0.0537 -1.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9727 -1.3001 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -3.6932 -1.0813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4161 1.2047 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -2.3487 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.4892 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -4.6233 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -4.3064 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 1.8860 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 1.5803 -1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -1.9832 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.9427 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 2.6370 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -1.1791 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 3.3182 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 0.9729 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -2.1497 2.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -6.5584 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 -5.7610 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -1.8100 3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 4.4198 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 1.6985 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 1.6220 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 2.6012 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 0.5718 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 2.5304 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 0.5007 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4841 1.4802 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 6.0570 1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 0.0124 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -3.5706 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -2.2256 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.0831 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -3.6731 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -5.3017 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -4.4206 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 1.6105 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 1.0566 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -2.2492 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 3.4432 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 2.9129 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 -0.7967 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -2.5353 3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -7.5705 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -6.3583 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -6.4699 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -5.6367 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 -5.0119 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -6.7585 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -1.9221 4.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 1.2546 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 2.7455 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 3.4232 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 -0.1984 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7251 3.2926 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 -0.3174 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 1.4247 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3402 6.3759 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 5.7406 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 6.8947 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 24 2 0 0 0 0 4 29 1 0 0 0 0 4 37 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 22 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 25 2 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 29 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 5459583 > 1.2 > 1 59 48 60 45 30 92 49 58 85 68 51 76 34 66 93 27 71 52 20 70 46 86 63 69 67 54 40 36 23 81 38 24 31 89 88 75 37 32 50 53 25 57 42 91 78 39 18 55 64 72 44 79 17 65 16 61 77 47 62 21 74 10 11 87 28 41 80 33 3 56 29 90 83 7 35 84 26 43 9 82 4 22 8 73 19 15 5 12 6 2 14 13 > 51 1 -0.43 10 -0.17 11 0.2 12 -0.14 13 -0.29 14 0.03 15 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.09 24 0.78 25 -0.15 26 0.3 27 0.3 28 0.16 29 0.63 3 -0.57 30 0.42 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.43 40 0.15 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 58 0.15 6 -0.73 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.66 8 -0.62 9 0.58 > 13 > 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 6 12 17 18 20 21 23 rings 6 31 32 33 34 35 36 rings 6 8 14 19 22 25 28 rings > 37 > 1 > 1 > 1 > 0 > 0 > 1 > 2 > 00534E7F00000001 > 103.5304 > 45.672 > 10074138 170 18269563899638262619 10319688 77 17762619898749658342 11443803 9 18337654340123392741 11607047 74 17837770028867360861 11763715 3 17687197799669293964 12160290 23 18115323283376269813 12788726 201 18119505855657464018 13560911 23 18191844917053151848 13636023 51 11190579067001769230 14068700 675 17755286109623044476 14395042 70 17622730816807450824 14844126 61 18264763436430058468 16114785 44 18413108376643913007 18393751 57 18338239267166829845 255183 313 18341625853521631177 32027 91 17038935716478243734 3383291 50 18410287055571731445 4144715 1 18341893061203300416 4408954 64 16376124629528827904 59444896 2 17970878160502756407 6673363 416 17547021080094946932 6697151 62 17405141215388039463 9981440 41 18412266099187301845 > 717.15 12.47 10.36 2.54 41.38 1.82 -1.38 -11.69 -3.16 -20.77 -1.41 -1.63 1 -0.42 > 1518.716 > 398.4 > 2 5 10 $$$$