46367586 -OEChem-05112407193D 61 64 0 0 0 0 0 0 0999 V2000 0.8397 1.7625 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.0161 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 0.2817 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 0.3988 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -0.1872 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -0.4782 -1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 0.0602 0.2161 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.1605 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -1.3402 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 0.5845 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 0.7854 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 1.6237 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 -0.0400 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -1.4622 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 1.3397 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -2.3588 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -1.8681 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -2.5957 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 2.9088 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 0.3469 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 -0.3870 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 2.3408 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -3.4827 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -3.6024 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 3.9099 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 3.6259 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 -2.7367 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1413 -2.1600 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -0.0187 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -0.5974 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 0.7000 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4245 -0.4572 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6720 0.8402 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7082 0.2616 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2160 1.1462 -1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -0.9575 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 0.7658 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -2.3208 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -2.1186 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -2.6968 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 3.1445 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -0.6304 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3446 2.2084 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -4.2645 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4755 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 4.9102 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 4.4065 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 -2.5136 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 -2.5578 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -3.8002 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1343 -1.9733 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -3.2040 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 -1.5223 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -0.6952 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 -1.1600 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 1.1753 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2277 -0.9099 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8230 1.4109 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9042 2.1898 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7482 0.6660 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2955 1.1536 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 46367586 > 1 > 1 40 33 71 72 103 61 41 27 60 82 5 14 93 106 90 78 46 18 65 96 45 58 101 43 31 70 29 97 56 21 94 74 63 17 22 68 98 34 84 13 11 39 69 81 83 73 100 9 48 36 50 54 66 75 53 24 3 99 26 6 37 59 10 55 105 2 91 38 30 88 49 44 52 77 80 25 57 62 8 95 64 51 35 47 85 87 79 23 19 76 20 42 4 92 67 86 102 104 28 12 32 16 7 89 15 > 47 1 -0.57 10 0.36 11 0.63 12 0.09 13 0.36 14 0.18 15 0.12 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 38 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.55 8 -0.55 9 0.12 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 17 27 28 hydrophobe 6 12 15 19 22 25 26 rings 6 29 30 31 32 33 34 rings 6 5 6 9 10 11 14 rings 6 9 14 16 18 23 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 02C3836200000001 > 123.765 > 60.927 > 11135926 11 18131638877114130123 11621639 307 17472422526451695052 11719270 70 18273497857837943919 11991303 11 18339923848171895167 12107183 9 18410853266159834274 12128747 34 17168137880431733472 13540713 5 18125433353445425214 13692114 37 17203036465313015055 13911987 19 18129116669816432097 13968360 50 18272090478954939615 14117953 113 18272097089246633996 15131766 46 17753901824305190700 15475509 8 14057005983988577074 15849732 13 18410572868935078266 16728300 4 17971177141956537890 19301679 30 18045210545942761314 19319366 153 18060703875336144087 20721686 124 18335699412765805579 21781055 127 17273721822364276258 21814621 53 17531536480912634553 22149856 69 17273725133763605907 23569917 315 18059867150708036582 249057 3 18340773727989586948 6086070 43 17417252181237678362 6371009 1 18201723941978846929 > 676.88 23.2 3.99 1.55 37.92 0.15 -0.1 4.15 -2.95 -7.91 2.16 0.5 -0.75 -0.96 > 1467.536 > 367.7 > 2 5 10 $$$$