56023800 -OEChem-05062418243D 51 54 0 0 0 0 0 0 0999 V2000 -6.7011 0.0643 -2.2528 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.4001 -0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 0.9003 1.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 1.2345 1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1282 -0.5790 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6825 1.0979 -0.8654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 0.6470 -0.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8189 -2.2536 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2316 -1.3182 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 -3.3759 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3588 -1.5447 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 1.9660 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 2.4346 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 1.0913 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6871 -1.1061 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7625 0.1845 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9891 -0.5917 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -0.8594 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 0.1610 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.1437 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 1.3507 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 1.3861 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 1.7063 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 0.9134 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 0.0706 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 0.7216 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 -0.9939 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 -1.5063 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9857 -1.6473 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3427 -1.8975 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6795 -2.7506 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3375 -4.0879 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -3.9260 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 -2.9670 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0906 -0.7760 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8495 -2.2610 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -1.0562 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 3.3060 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 2.8051 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5234 -1.5650 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 2.6202 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 1.2049 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 0.4347 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.8781 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 0.4352 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 1.5765 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 0.2073 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 -0.8062 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -1.6970 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -1.9637 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8825 -2.4061 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 46 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 15 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 43 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 56023800 > 1 > 1 49 22 31 38 6 10 44 21 48 47 12 39 32 23 15 33 3 18 26 41 45 5 29 2 17 30 34 27 14 24 19 13 35 37 4 42 20 9 36 43 16 25 28 46 7 8 11 40 > 39 1 -0.08 12 -0.14 13 0.2 14 0.12 15 -0.11 16 0.44 18 0.14 19 0.05 2 -0.28 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.55 8 0.18 9 0.05 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 8 10 11 hydrophobe 5 1 5 9 15 16 rings 5 2 17 18 19 25 rings 6 12 14 20 21 23 24 rings 6 17 18 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0356DAF800000001 > 61.0767 > 50.849 > 10533779 1 11671514348807862363 10952577 141 15431418557841445591 11135609 99 18335984263253702951 11181472 205 11383835979148159474 11456790 92 13614234897898945898 11761917 87 17203337659148895182 11763389 116 18409452474707713923 12539747 164 18337115566905247769 13383668 90 17240758476828347559 13668630 136 18260263053585701165 13673619 4 18342733014038437544 13782708 43 18343013376555016116 14028597 1 14333130741555893310 14178184 131 18271803592457008527 14202775 3 18270964519836907574 14598715 104 9367348119994365127 15183329 4 14996273717970443365 15510800 12 18411989065433641591 15979999 66 17167860872427526148 16067689 68 18340784727949803603 16991971 28 18259703414893822757 16992779 147 15337401688839211874 16994733 274 9655577404886656837 1754911 235 14417850324236504774 1768 4 7853576855523619213 1818759 1 18409735057821870483 18335252 98 18202561792263445272 19246450 95 16415208841409160369 20105231 36 17132116819603736838 2026 5 18341614751132151446 20982279 24 18130240276231974334 21095123 293 11383825000721680202 21267235 1 17275100588813912516 21424621 283 10303817592029684845 21756936 100 11312051059409413229 21781051 124 18272941535530400126 21781055 127 13470415513359164088 21792965 106 9366808251063700863 21867018 265 15864075394975083795 21927370 108 18131075917901323233 22288116 15 15791452647855032409 23389318 12 17821734944734776228 23569943 247 17621326733029512018 23576562 1 13985245348152475855 2747138 104 18272083894479762216 306946 40 12324249403803467102 3178227 256 16917066664146496476 3383291 50 18342175587676819911 404807 78 18335142003610145450 4169191 19 12035443918170794725 4339292 15 18336256869412824590 437795 150 18186238442542465655 437795 83 11747201464877794399 44802255 64 11314310555878385369 44880568 143 18114176402591830380 45377200 153 18413108364472038118 4616759 239 13901907852184312151 504579 68 16660365857552348388 5385378 56 12895076206707263268 54039377 194 17894918455954523563 58083652 198 15625924444425959105 5937810 71 12180111061611951791 6289498 60 11240001174020467466 636775 72 9943806690639356235 636775 8 18408609149799814718 9953998 17 15985385590961942453 9995097 26 18408889551145451532 999808 66 18272650156269245295 > 588.68 32.8 2.68 1.83 9.59 0.84 0.18 31.31 1.77 -3.85 -0.56 -1.25 0.32 3.72 > 1267.696 > 326.8 > 2 5 10 $$$$