46158609 -OEChem-04162402193D 45 46 0 0 0 0 0 0 0999 V2000 -3.8133 0.9143 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 0.5425 -0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 0.0809 -0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 0.6604 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -1.7898 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -0.3090 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -2.2309 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 -2.6754 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 1.9428 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 1.4521 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 1.0919 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 0.5417 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 1.9165 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 0.5322 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 1.4614 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 0.0771 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 0.5149 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -0.1216 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -1.4470 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 -2.0055 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 0.0831 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1212 -1.2326 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -1.9253 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 -0.0010 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9032 -0.1360 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 -1.6859 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 -3.2966 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 -2.0717 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 -2.3861 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 -3.7270 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6211 -2.5915 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 0.7368 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 2.9653 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 2.0201 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 2.6316 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 0.1613 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 1.8476 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -0.6402 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -0.5840 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 1.6044 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 0.2584 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -2.0414 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -3.0411 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5609 0.7279 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1011 -1.6470 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 32 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 18 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 46158609 > 1 > 1 57 48 127 21 139 81 145 25 105 34 115 143 159 103 163 121 156 99 133 20 142 73 91 116 167 132 112 76 11 168 70 9 170 54 35 149 74 61 38 102 158 119 60 120 96 56 146 122 172 140 128 3 98 86 13 66 27 107 171 90 47 134 131 84 67 83 17 161 58 126 129 101 153 50 32 72 137 37 55 88 150 62 41 77 19 141 97 125 148 26 10 114 28 157 29 147 63 155 93 59 151 138 16 135 71 36 100 75 40 18 52 169 80 31 164 33 160 144 117 118 15 110 49 6 12 53 42 130 94 111 14 69 43 68 65 79 8 104 82 123 165 152 2 4 78 109 51 166 30 113 46 5 7 23 24 108 92 44 64 39 95 89 124 22 136 87 45 162 106 85 154 > 29 1 -0.57 10 -0.14 11 0.57 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.51 18 0.17 19 -0.15 2 -0.73 20 -0.15 21 0.16 22 -0.15 3 -0.87 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 6 0.3 9 0.2 > 8 > 8 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 3 5 7 8 hydrophobe 6 10 12 13 14 15 16 rings 6 4 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C0531100000001 > 54.2291 > 40.595 > 10 15 16988840600773542216 11524674 6 16988840588326653423 11646440 116 15626503883011471842 117890 112 10015860990252219040 11963148 33 18411694362243191206 12236239 1 18339080385593797764 125118 31 10087626106172226478 12596602 18 18273494559461005040 13167372 99 10087639304205313314 13288520 33 18408040706741607029 13668630 136 17385724729505433107 13782708 43 18187359892499063154 14123256 34 18409451409844967739 14178184 131 18199751517563046399 14211702 104 18411989035200325462 14251732 16 18410292532172089276 14251764 30 18411978053211185456 14556957 393 15502665844840345999 14729087 3 8646768885243157902 15183329 4 11386368136097208103 15352257 5 18410575072111084090 15716309 27 18410856551165990549 17780758 139 18060423504555983089 17913733 40 15339125636608001415 18222031 100 17385720296761657892 18335252 98 18410856603375498184 18769570 83 11383832675289894611 20281389 69 11095885968974784091 20621476 66 9367351435629820663 21150785 3 16805323314157556430 21267235 1 18131071490417060244 21298829 104 10087629413107114666 21424621 283 11024108750138182365 21623969 137 17989489593763064462 21637258 2 18040990735271300736 21756936 100 11384113038561087781 21781051 124 17989220243901141086 22122407 14 10807354374051078718 23198884 109 9799692602058920541 23389318 12 17967536822054549750 23522609 53 18194996047572411344 23559900 14 15430332355331167524 270888 7 10087656888075866307 3009799 131 13406795536243238196 392239 28 16773798151700753499 445580 167 17895199935046814900 465052 167 18273215300945894340 5104073 3 15983955173278379938 5385378 56 14261362327576113796 5718773 13 18338515378504256331 5969126 39 16660637436417923140 6327066 14 9727368905127886587 636775 8 18342185432369181542 6431902 208 18334013908779673275 7495541 125 18130784585700023368 8863177 126 18201150052838278306 9996256 80 18412824668738129510 999808 66 18202283601923866247 > 431.94 20.6 2.41 1.12 10.53 1.1 0.09 15.64 -1.79 -3.21 -0.27 -0.83 0.05 -0.43 > 893.74 > 245.5 > 2 5 10 $$$$