51752501 -OEChem-05092405043D 61 63 0 1 0 0 0 0 0999 V2000 -5.6287 0.9901 2.0124 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -1.2440 -2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 2.8406 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 3.1164 -1.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 1.1062 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -2.0141 -0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -0.1108 -0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2285 -0.5896 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -1.1579 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.3005 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.1273 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -1.5072 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 2.0566 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 -3.1145 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -0.5826 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -4.4066 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -1.5001 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 1.9779 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -1.9624 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 0.8544 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 1.7758 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -4.8623 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -1.9864 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 1.9149 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 -6.1826 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 2.2108 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.0755 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 2.7953 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 3.3337 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 1.9452 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.8099 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 1.2447 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 0.0418 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 1.9847 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 0.3812 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -1.8943 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -1.8763 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -3.2390 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 -2.8581 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -0.2240 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -4.2697 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -5.1905 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -2.6745 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 1.3510 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 0.3346 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 1.6463 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -4.1083 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -4.9772 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -1.3012 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 -2.0582 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -2.9852 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 1.3094 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -6.9737 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -6.4906 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -6.0930 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 2.7674 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 0.7338 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 3.0093 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 4.0415 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 2.2857 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 0.2644 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 9 2 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 36 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END > 51752501 > 1.2 > 4 49 46 52 70 81 107 62 42 111 21 22 48 100 102 39 55 40 93 38 11 78 80 30 33 3 27 95 26 83 105 6 97 29 106 17 41 77 15 71 19 84 63 68 10 85 65 35 103 57 94 58 72 60 73 1 7 87 104 88 50 56 12 89 28 34 79 69 98 54 82 59 110 25 37 75 66 92 24 47 74 14 36 61 31 9 90 108 18 96 43 91 109 76 67 20 23 101 44 86 53 16 5 51 99 64 45 32 13 8 2 > 40 1 -0.19 10 0.48 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.14 18 -0.04 19 -0.15 2 -0.57 20 0.14 21 0.09 23 0.14 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 30 -0.15 31 -0.15 32 0.19 36 0.15 37 0.37 4 -0.57 40 0.15 43 0.15 5 -0.66 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 0.5 8 -0.14 9 0.57 > 11 > 8 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 28 29 rings 6 21 26 27 30 31 32 rings 6 8 11 12 15 17 19 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315AE3500000004 > 76.1465 > 40.597 > 10190108 129 17901687168987361667 10290309 65 17975401427155140678 1100329 8 18410847746525381206 11115154 58 17268607104873934671 11421498 54 17688310505046245346 12422481 6 18116969197018473400 12633257 1 18342453707908889401 12788726 201 17258514759833777372 13140716 1 18410580574243355991 133893 2 17604411012448695260 13583140 156 17532641352511752481 14955137 171 18195249914999528856 15238133 3 17274544230474962649 15815584 197 17620186538315629959 20028762 73 18342452617747397591 20739085 24 18191046542092239821 21033648 29 17839710735187772392 2818148 4 18335976562651673572 5265222 85 18120653540430248886 9896288 288 17981888854600759192 > 623.7 8.03 6.28 1.92 1.68 10.62 0.32 -3.56 3.94 1.14 -0.3 0.38 -0.58 -2.15 > 1330.84 > 348.2 > 2 5 10 $$$$