60160042 -OEChem-04162419133D 83 88 0 1 0 0 0 0 0999 V2000 -4.2300 -1.3770 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 1.5852 -1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 0.1382 -1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 1.6878 1.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 4.6443 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 2.1998 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -0.0523 1.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 3.2879 -0.8364 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 0.7313 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -0.1262 0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7517 0.4801 0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9843 1.6798 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7023 0.4516 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.7915 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.5200 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 2.3421 1.2122 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3834 -2.3682 0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0307 -1.8307 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.6940 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 1.2962 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 -3.5018 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 3.0924 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -1.0269 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -3.0259 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 -4.0629 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 3.7743 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -1.3034 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 1.8809 -2.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -2.4013 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -0.4199 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -2.6060 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 3.7616 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -0.6211 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -3.3006 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.7067 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -3.7039 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -4.3862 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 2.6504 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -4.5874 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 1.9590 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 1.2100 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 1.0234 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 0.5665 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3260 0.8795 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -0.3275 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 1.7065 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2968 2.6382 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5127 0.5885 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 -0.3483 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 1.6134 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 2.5668 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 3.0577 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -2.7423 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -2.6096 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -4.3159 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 3.8784 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 2.4326 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -1.9197 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.5956 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -2.2035 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -3.8445 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -2.7063 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -3.3286 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 -4.3852 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -4.9348 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 2.3279 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 0.9727 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 2.6006 -3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 2.5901 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 0.4460 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 4.5443 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 4.2081 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.0661 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -3.1843 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -1.8438 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 -3.8803 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -5.0729 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -5.4322 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 2.1076 -2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 0.3030 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 -0.2494 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 0.1501 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 1.2906 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 26 2 0 0 0 0 6 38 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 31 1 0 0 0 0 29 34 2 0 0 0 0 30 33 1 0 0 0 0 30 70 1 0 0 0 0 31 35 1 0 0 0 0 31 36 2 0 0 0 0 32 38 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 2 0 0 0 0 33 73 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 39 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 39 78 1 0 0 0 0 40 42 1 0 0 0 0 40 79 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 60160042 > 1.2 > 14 41 21 50 84 56 79 104 87 43 82 108 132 23 93 6 64 97 81 67 141 112 70 18 39 88 119 103 86 40 94 53 44 71 109 101 65 126 139 20 55 85 100 114 73 62 130 61 111 113 13 122 26 32 29 136 83 60 105 133 22 75 117 121 16 36 102 38 95 4 48 91 11 107 5 49 127 66 90 99 78 45 59 3 77 57 25 24 110 135 9 30 69 27 138 1 124 140 34 35 63 42 31 76 68 47 89 96 54 98 10 106 118 52 92 58 123 2 46 72 15 33 80 131 19 17 116 7 12 37 74 120 134 129 8 115 128 125 51 28 137 > 53 1 -0.56 10 0.38 11 0.2 12 -0.2 13 -0.2 15 -0.03 16 0.06 17 0.42 18 -0.29 19 0.66 2 -0.43 20 0.57 22 0.06 23 0.44 26 0.57 27 -0.14 28 0.28 3 -0.57 30 -0.15 32 0.48 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.04 39 -0.15 4 -0.57 40 -0.15 41 -0.04 42 -0.15 43 0.18 44 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.57 54 0.15 6 -0.28 69 0.37 7 -0.47 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 9 -0.19 > 12.8 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 21 24 25 hydrophobe 5 6 38 40 41 42 rings 6 1 10 11 15 17 18 rings 6 27 29 30 31 33 35 rings 6 29 31 34 36 37 39 rings 6 7 11 14 15 16 20 rings > 43 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F82A0000000E > 118.4827 > 60.947 > 10032420 55 18125715927374639578 10190108 129 17975146645294719003 11135926 11 18410849975819142788 11578080 2 18041835112962093572 12788726 201 18049459053522160187 13636023 20 18271527593436245694 14725015 67 18123745628497307896 15082195 135 18267286790083773999 15484559 13 16472592687790886135 16112460 7 18057622996716054665 19319366 153 18186803539594959547 20764821 26 18192174727100453676 20775438 99 17761725850611824191 22311459 1 18411141363523162585 23559900 14 18270394980517054122 463206 1 18341055210986721336 5265222 85 17899998306580319348 > 839.74 11.98 6.3 1.95 5.29 2.19 -0.62 1.5 -0.42 -4.62 -0.24 -0.06 -0.21 -1.42 > 1829.368 > 454.1 > 2 5 10 $$$$