70394764 -OEChem-03292409463D 61 63 0 1 0 0 0 0 0999 V2000 5.0215 0.8638 -1.5130 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -2.2284 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 0.8523 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -0.3788 0.7458 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6549 -0.3078 -0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6609 -1.5525 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 1.4736 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 1.8211 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0733 0.0238 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 2.2868 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 1.3588 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 -1.9315 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5150 2.9267 2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 2.3609 -2.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -1.9441 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -1.5990 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -1.9992 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -1.3088 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -1.7090 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -1.3635 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -1.0592 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -0.3583 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -0.0350 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 0.8058 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 0.0962 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 1.3492 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -0.0743 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 1.1662 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5593 0.4641 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 -0.5641 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 -2.3944 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 -1.4298 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8061 2.1228 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 0.7224 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 2.0120 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 2.7956 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8194 0.0387 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1448 0.9541 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4084 -0.7665 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8365 3.0846 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 1.6380 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 0.4005 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 1.2306 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -1.1071 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -2.8266 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0272 3.4988 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1487 2.1674 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 3.6103 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 2.0134 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 3.3379 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.4901 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -1.5639 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.2937 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -1.0688 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 -1.7620 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -1.4231 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 0.0376 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9084 1.8985 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 -0.6210 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7539 1.5787 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3764 0.3319 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 23 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 17 19 2 0 0 0 0 17 53 1 0 0 0 0 18 20 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 70394764 > 1 > 5 53 84 42 24 71 82 61 15 108 35 109 92 69 14 23 81 27 88 9 30 74 65 105 47 1 122 39 116 111 102 97 78 11 59 52 104 72 19 12 37 86 43 75 21 79 95 94 13 32 80 67 77 66 114 118 98 70 55 63 41 93 34 36 18 48 7 17 85 112 107 58 44 115 8 100 31 40 121 57 28 38 120 54 25 60 110 46 20 6 91 62 2 101 99 96 89 49 50 68 3 73 64 26 22 45 103 29 87 76 106 33 83 51 119 16 113 4 56 90 117 10 > 33 1 -0.08 12 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.18 22 -0.11 23 0.33 24 0.04 25 0.23 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 -0.57 5 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 7 0.27 8 0.27 > 11 > 8 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 23 24 25 rings 6 15 16 17 18 19 20 rings 6 24 25 26 27 28 29 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0432238C00000005 > 69.2735 > 40.667 > 10 15 17530682100179452004 100830 39 17967806137767991756 10087517 78 18186796998047952975 10369192 42 17917992772245832703 10533779 1 18198061383681628273 10625338 86 17989489653961068168 10917259 128 17916299447008664960 10930396 42 16877950417688125449 11181472 205 18341902879571547728 11475781 23 18060428984533306500 11578821 258 17986948747732193280 12082328 90 17703790314652661631 12760667 363 9439400229179376701 12988421 55 18334297518439305227 14251764 18 17676765457488419150 14294032 229 18337957775468834904 14849402 71 17459193040138487076 14856354 85 17968097581142788975 15021287 119 16732983145578627590 15183329 4 18334573568634521712 15461852 350 18059288880732318719 15604295 49 18198337554642538928 16994733 274 17774724164551484969 17324776 126 12687386268471357201 20609170 17 11668061938321702517 21033648 29 18197197335334966480 21150785 3 12967133835083440014 21223535 225 17418087676905116720 21756936 100 18335692854202532391 21774942 28 18059580157346222168 22122407 14 18262812894360395848 22899556 105 10807071658662795661 23522609 53 17677635201150327100 2747138 104 13623524667621072758 2838139 119 18131632300695981705 392239 28 18040443191792929397 397830 11 12613328623752471910 44555599 121 18041564745356567604 44802255 64 16128654129331029493 50009960 94 16301242369726020905 504579 68 13973686196085905184 57676310 115 9942986400111844739 6201320 215 18339912732944089760 9953998 17 13623524654551456591 999808 66 13984657062308255890 > 584.82 26.64 2.73 1.98 39.02 0.49 0.47 15.23 6.75 -5.5 0.6 -2.5 1.58 -2.4 > 1206.574 > 338 > 2 5 10 $$$$