60157470 -OEChem-03282417093D 52 54 0 1 0 0 0 0 0999 V2000 5.5130 0.1325 0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -1.1731 -0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 0.3022 1.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 0.8615 0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 1.3205 -1.1692 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0395 0.7118 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -0.3888 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 -0.6253 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 1.1147 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 1.1975 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 2.7761 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -1.2091 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -1.6451 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 2.1974 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 0.0857 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 0.4158 3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5511 -0.8295 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1282 -2.2332 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 -2.4460 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 0.9734 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 2.0853 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -0.0264 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -2.1623 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -0.3113 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 -0.9648 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.1594 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 0.7725 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 1.9106 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 3.4385 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 2.7892 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 3.1982 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -1.0604 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -1.8162 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 3.0674 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 -0.7009 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6816 0.6132 3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 -0.5233 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 1.2386 3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 -2.8691 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 -3.2473 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 2.8701 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -0.9152 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -2.8363 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -2.7121 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 -2.0166 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6565 -0.9975 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 0.6673 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 -0.1667 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7360 -1.4564 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 0.0184 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -1.5660 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 1.6262 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 26 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 22 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 60157470 > 0.8 > 1 105 142 81 85 49 119 149 123 141 50 90 135 91 136 131 71 147 125 87 130 44 82 21 36 138 144 102 145 53 60 122 134 103 128 66 133 52 46 48 111 139 69 84 68 116 29 78 137 89 143 19 51 45 75 92 6 109 117 126 16 129 57 18 83 110 55 101 107 93 14 88 124 100 76 33 108 104 94 121 74 140 112 114 56 80 148 30 27 61 17 42 8 146 47 41 70 9 77 32 34 58 26 31 62 127 79 120 24 132 64 37 73 10 15 23 54 72 65 115 67 113 43 106 13 40 118 96 38 97 99 86 28 7 25 5 63 59 22 39 12 95 2 4 11 98 35 20 3 > 31 1 -0.43 10 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.26 17 0.28 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 26 0.78 28 0.15 3 0.05 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 0.32 52 0.37 6 -0.18 8 -0.15 9 -0.3 > 6 > 8 1 11 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 4 17 23 24 25 hydrophobe 5 3 6 7 8 9 rings 6 10 14 15 20 21 22 rings 6 7 8 12 13 18 19 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0395EE1E00000001 > 74.5643 > 40.687 > 10 15 15482673489447298810 10319926 262 16845028856664302669 10674148 151 17240475906545233701 10763959 59 8934991591227149350 11135609 201 12463027489402632731 11135926 11 15430311391447810576 11809386 21 18114170896184247369 12403259 118 16415488172791196689 12596602 18 17561083614067995938 12760667 363 18259985972238955233 12895837 130 11025797583277973955 12988421 55 12607414273460491853 13103583 49 17989215827973010337 13782708 43 18261387833012345130 14556957 393 16153715284334175534 14849402 71 17631445847387002112 14856354 85 16415193541828199901 14950920 106 17417808482713581193 15064981 194 11242261732211011679 15183329 4 18186523207264022706 15188451 53 17917988425781308759 15716309 27 18410292510575621684 15876981 60 17095808707296591748 15880784 105 18412263977768733625 17780758 139 17918275346644584465 17844677 252 18334857199996740220 17870717 6 15864067698361566259 17913733 40 14979966869033735726 18927931 339 18040721346575017749 190975 80 18341606058349673624 19841028 212 18125433370763106959 19958102 18 16298384618176490882 20028762 73 18272931660989850934 20281389 69 13038900023968960498 20567600 247 18187639181511675442 21307412 95 16516531157249457963 21315759 148 16988573385420700454 21623969 137 18201718432247793574 21637258 2 17967526879141883972 21756936 100 15626500588312593821 229767 44 17917427691546502247 2303208 19 18343021043904641494 23081809 10 17168428160919790332 23389318 12 18114462370657109590 23522609 53 18123221041108066972 23559900 14 16298955375816155045 2748736 6 9511455607357493190 2838139 119 9151169848938815426 312425 54 17775014440032469602 328310 18 10881399820771386375 328310 630 10303804419570768282 3383291 50 18338233876755948571 3663271 9 17775284963364626874 3737641 26 18199475355175414118 4015057 19 15358280224903083996 4169191 19 10879406423719017554 445580 182 17418380168735853875 474113 269 17774148133246356719 484985 159 18411131416968852181 4938544 92 17988368057527443305 5104073 3 17775567575943357176 543368 44 8214150646848966031 5718773 13 18263641930581364347 636775 8 18340495478918710926 6431902 208 18113337492182752658 7970288 3 18188771781346401683 9953998 17 17775568637132425931 > 513.37 19.26 2.47 1.78 30.42 0.19 0.9 -14.45 4.49 -2.18 -0.62 -2.61 0.05 -0.73 > 1104.544 > 285 > 2 5 10 $$$$