69896118 -OEChem-05092402353D 43 45 0 0 0 0 0 0 0999 V2000 -4.4651 -2.8380 1.1152 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 0.7155 1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.9624 -0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 0.1319 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 0.0588 -1.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 1.4233 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 1.6221 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 0.7543 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 0.3471 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 0.3414 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 0.3023 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 0.9998 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 0.0959 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 0.7933 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -0.4495 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 0.3205 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 0.0449 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 -1.6168 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -1.0839 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5182 -1.2088 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6707 1.0982 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 -1.9473 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 -1.4093 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0005 0.8978 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5891 -0.3559 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 0.7059 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 2.3877 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 2.3564 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 2.0519 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 0.7907 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 0.1069 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 1.3500 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -0.2567 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 1.0044 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -0.1946 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -0.1839 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 -2.2682 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5340 -1.2964 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 2.0809 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5924 -2.8523 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3289 -2.3771 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5776 1.7179 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6244 -0.5118 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 69896118 > 0.8 > 1 205 160 181 105 58 214 27 141 173 88 18 131 152 41 183 177 130 134 163 199 72 65 153 2 190 87 184 189 209 73 211 120 38 44 43 194 176 75 219 170 129 182 83 140 166 39 202 102 143 159 7 104 192 97 77 187 76 90 17 139 59 195 215 51 14 172 179 149 150 10 128 22 36 220 133 92 112 193 162 175 64 208 46 147 78 165 49 167 103 28 119 101 197 35 142 80 161 98 60 210 13 218 84 114 8 113 111 96 136 115 99 67 127 25 201 56 20 6 54 132 23 91 33 203 32 123 81 110 107 55 11 71 196 12 125 135 155 216 156 48 62 180 207 15 126 148 100 74 34 137 29 144 116 66 186 174 5 151 69 31 47 117 168 82 3 145 138 200 108 124 212 198 4 154 146 158 89 9 68 169 16 19 171 164 206 79 188 204 30 85 109 121 61 24 70 122 178 26 42 213 157 63 52 94 50 106 40 185 53 93 37 217 95 191 45 118 57 21 86 > 39 1 -0.08 10 0.12 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 0.09 18 -0.15 19 0.16 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.87 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.37 7 0.14 8 0.1 9 0.17 > 7 > 9 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 17 20 21 23 24 25 rings 6 5 9 15 18 19 22 rings 6 8 10 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042A87B600000001 > 85.4717 > 45.671 > 10 15 17275099561667655184 10299344 5 17530683195200985386 10883706 142 11095883757325219684 10906281 52 14707208769084823129 11211813 74 13190341283442781134 11315181 36 18202004365542930337 11524674 6 18130785681286202607 11638347 137 18342177778394379779 117089 54 17842570539995822478 11719270 70 17917713495971020558 125118 31 9223239550278664678 13073987 5 12103579566901205861 13533116 47 18131350817831053744 13782708 43 18409448128278937426 13885169 127 18335416842455798805 13914758 101 18341050727156987145 14251764 18 14405181781046017568 14344974 204 18195247956622166311 14347424 109 18059850680436000368 14461889 52 11671776092029276492 14849402 71 12607109755589099923 15064981 113 17895182300090835783 15131766 46 17980755258071305444 15183329 4 14201396083972074670 15301273 46 18261106374498150684 15352257 5 18259984872954752338 15419008 91 18264749073764995980 15461852 350 14562531808841578947 16994733 274 10591769778844228447 1818759 1 17167869694996752387 19377110 9 14476690688838395943 20157964 124 9007061275534523632 21150785 3 12468357946683511980 21424621 283 11527957754564319268 21521721 280 11386368131897524108 21781055 127 17968956171644904477 21792934 111 16630525111974579729 23522609 53 16081940217640477516 23559900 14 18264765635828257137 23576562 1 13624108568351480787 335352 9 14779264229335757735 34797466 226 16805606984564260260 397830 11 18196929096323985616 4325135 7 13406793316325238622 445580 37 16443620204116120717 5085150 59 18411421726198269383 5104073 3 16271071778405436978 5758199 1 13470691459921362365 59755656 215 18260828180855458883 6081469 158 18412538813306500221 6328613 192 13623532359311231885 6441014 3 16691911714043709270 9831232 110 18260267434922159766 > 505.61 24.69 2.02 1.36 8.6 1.66 0.1 9.23 1.87 -0.6 -0.45 1.09 0 1.43 > 1064.756 > 286.2 > 2 5 10 $$$$