25201774 -OEChem-03232317163D 79 82 0 1 0 0 0 0 0999 V2000 -5.1003 -2.9025 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5828 -1.3062 2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 2.4972 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5809 2.4116 0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2449 0.3738 -0.9461 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6646 1.3592 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9739 -0.0160 0.3901 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7292 1.7292 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.1060 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 2.3252 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 1.6765 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 1.4376 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 1.1315 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -0.9165 0.2614 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1655 1.2302 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 1.8174 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -0.9394 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 1.4234 -0.3669 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3549 3.8893 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -2.1413 -0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2429 -1.7735 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 1.3537 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5289 -0.1820 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 0.2693 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 1.4072 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -1.4985 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -1.1187 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -2.2681 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -3.6925 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -3.9138 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 -4.7696 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 3.4297 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 0.4091 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -0.6455 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 2.3226 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 3.2184 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.7073 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 2.2643 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 2.2635 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 0.5187 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 0.1893 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 1.1978 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 0.9894 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 1.9892 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 1.2894 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 2.8649 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 -1.5504 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -0.7276 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 2.3504 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 4.0840 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 4.6828 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 4.0147 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -2.8183 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 -1.2574 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -2.6928 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 0.9425 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 1.6107 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 2.2996 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 0.1007 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 0.7215 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4188 -0.8125 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 0.3641 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 0.3603 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 0.6849 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 2.4046 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 1.1192 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 -2.1105 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -1.2453 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -1.2162 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8306 -3.6731 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -2.1646 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2762 -2.1472 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 -3.7935 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -3.2787 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -4.9505 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -3.7098 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7359 -4.6358 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 -5.7691 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 -4.7297 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 70 1 0 0 0 0 2 26 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > 25201774 > 1 > 29 89 66 119 75 106 67 12 78 120 53 70 14 107 95 26 24 13 31 22 49 51 121 38 87 16 80 84 130 72 39 41 21 62 17 2 79 88 3 61 94 77 100 92 112 102 63 42 11 123 32 91 103 10 65 117 5 15 36 129 40 104 45 52 115 9 73 33 27 124 90 46 44 43 47 8 68 83 114 60 23 81 50 118 127 98 18 56 28 96 34 7 76 122 71 64 97 82 1 59 101 58 99 19 125 54 126 111 4 85 6 37 116 35 20 55 93 110 48 57 113 74 108 128 25 30 109 105 86 69 > 13 1 -0.68 13 0.14 14 0.06 16 0.14 2 -0.57 20 0.28 26 0.45 4 0.14 5 0.14 67 0.06 70 0.4 8 -0.28 9 -0.28 > 8.2 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 3 29 30 31 hydrophobe 5 18 24 27 28 29 hydrophobe 5 3 4 6 11 12 rings 6 3 4 8 9 10 13 rings 6 5 7 14 17 20 21 rings 6 5 7 8 9 15 16 rings > 31 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 01808C6E0000001D > 98.8501 > 50.943 > 10074138 170 16913694285864420064 10498660 4 13334997444192995389 10928967 22 18272086145195768806 11285246 1 17901393294904791378 11387372 6 16908914644684260982 117089 54 18336839631814090682 11796584 16 18059586814023590253 12107183 9 18199197195865931561 12422481 6 17416693449058367750 12633257 1 16988565727156374977 13103583 49 17561088033093308344 13140716 1 16414363453815919257 13383661 66 17534651457267765435 14429380 30 18119247269252830226 14480069 147 18335145254388542770 14705955 166 14548190770541832698 15163728 17 10665522777278784056 15475509 35 18271243944725996802 15537594 2 18271810146555093718 15728490 83 18050284765649724242 16728300 4 18341902840410790835 1813 80 18265327507412902301 19319366 153 17982168121969658628 20775530 9 18338228259586908982 21421861 104 18130524010007489364 22907989 373 12901543538296133189 23559900 14 18336536153914282533 23569914 152 17831260993018693063 23569914 2 8911979254638485739 27425 322 10015322238408313909 345986 75 17989212525253799792 3472631 163 8502390926831018795 3737641 26 18410855430675547818 4435113 14 17532391922128432307 46194498 28 17530969120249287428 463206 1 18340767156299636730 474 4 9295289443640528772 484985 159 17832982750728162004 5104073 3 17202214112725524137 513202 73 18334299743390366673 66674814 147 18187082841544850826 70251023 43 18261673782707480437 7970288 3 18339922735274017003 86090 222 17604157020313974682 88748 71 18337110073309142886 > 626.23 12.92 4.97 1.99 1.34 4.31 -0.08 14.69 -1.47 7.68 -0.46 -1.54 -0.51 -1.09 > 1302.721 > 354.8 > 2 5 10 $$$$