70637025 -OEChem-04262421433D 61 61 0 1 0 0 0 0 0999 V2000 1.6925 -4.1393 1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -5.4570 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 4.0391 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 4.2544 1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0760 5.9474 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -2.7531 -0.4974 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9118 -3.2010 0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3196 -3.9871 -0.2765 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0221 -4.6778 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4048 -5.1498 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -1.4793 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -1.0573 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -2.3872 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 0.2008 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -1.7198 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 0.6774 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -0.9072 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 1.9472 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 0.5624 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 1.3976 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 2.4055 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 2.8725 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1159 3.7411 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 3.6529 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 5.2175 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 -2.5917 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -3.1541 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -3.9723 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -4.8173 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -6.0809 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -5.3145 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -1.6136 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -0.6681 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -0.8705 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -1.8569 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -2.3409 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 -4.9524 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 0.0100 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 1.0097 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -6.3808 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -1.7643 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.1315 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 0.8476 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 -1.3220 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -0.9842 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 2.7524 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 1.7723 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 0.9642 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8554 0.6468 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 1.0129 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 1.3039 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 2.6225 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 1.6147 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 3.2607 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 2.9603 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0362 3.3722 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 3.6387 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8513 5.3597 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 5.6228 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 4.8467 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 6.8796 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 9 1 0 0 0 0 2 40 1 0 0 0 0 3 24 1 0 0 0 0 3 60 1 0 0 0 0 4 24 2 0 0 0 0 5 25 1 0 0 0 0 5 61 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 3 0 0 0 13 36 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 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 70637025 > 1.2 > 1 41 109 98 23 19 70 94 69 32 43 42 100 16 52 45 40 48 99 31 50 96 89 73 87 111 76 51 71 28 112 75 103 62 106 92 58 68 59 56 104 55 57 93 81 3 64 39 78 90 65 105 101 88 82 17 18 60 47 63 108 77 86 54 12 26 95 107 46 110 80 6 24 44 102 9 85 30 38 72 36 79 61 13 29 83 84 10 11 20 66 35 7 21 97 25 91 67 15 22 53 8 27 74 4 34 5 14 33 37 49 2 > 20 1 -0.68 13 -0.29 15 -0.29 17 0.14 2 -0.68 21 0.06 24 0.66 25 0.28 3 -0.65 36 0.15 37 0.4 4 -0.57 40 0.4 41 0.15 5 -0.68 60 0.5 61 0.4 7 0.14 8 0.28 9 0.28 > 15 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 3 11 12 14 hydrophobe 3 15 17 19 hydrophobe 3 16 18 21 hydrophobe 3 20 22 23 hydrophobe 3 3 4 24 anion 5 6 7 8 9 10 rings > 25 > 4 > 0 > 0 > 1 > 0 > 1 > 1 > 0435D5E100000001 > 27.923 > 71.106 > 10411042 1 16970830875506269062 10675989 125 18123191199600986817 10864689 126 18411990143972080268 10917259 69 18410014330715254548 10937287 8 18411420596558118639 11059845 2 18195496343280235314 11386260 185 17477478708744908695 117089 54 9474868824998589145 11761917 142 18196646526711597152 12107183 9 18335689556364065818 13944108 23 17904211334215146910 14251764 75 18341622460513577713 15326921 28 18268420412162083762 15400415 2 18411138009016644809 15419008 42 17988097681368042612 155225 5 18267585886694056389 155225 6 18338799996985804897 16990350 14 18337670819865330456 19053607 189 18339910520740754513 21057603 293 18412272730838659457 21136928 126 17834958572792447473 23569914 152 9845018294414818692 3418910 222 17112418273817737736 437795 171 18117271454904722669 5047190 92 18337955585356961841 5283173 99 17981891049697961992 59521099 67 17401200072161524283 6327066 14 18337103583334204967 9849439 229 18409169887739492575 > 485.14 18.29 11.34 0.79 5.5 1.12 0.05 51.09 -0.5 -4.24 0.2 0.32 -0.17 0.91 > 935.883 > 295.5 > 2 5 10 $$$$