12831993 -OEChem-12282220103D 53 55 0 1 0 0 0 0 0999 V2000 0.7125 1.9932 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -2.5774 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 1.0506 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2031 -0.2154 -0.8592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9110 2.2586 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 0.7532 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -0.3235 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 -0.4001 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -1.4637 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 -1.5555 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 0.7702 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 3.5117 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 2.6418 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -1.4990 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 0.6643 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -2.8134 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -0.5195 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -1.5983 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 -0.6241 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -0.1936 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7957 -0.2528 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8145 0.2060 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2293 0.1866 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 1.2880 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 -0.0901 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 0.5122 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.6288 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 -0.7405 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 -0.0291 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -2.3210 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 3.7491 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 4.3818 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 3.3973 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 3.5112 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 2.8849 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 1.8481 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 1.5190 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 -2.6189 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 -3.6078 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -3.1898 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -2.5130 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -1.6561 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 -0.0196 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 -0.8347 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 0.8292 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -3.2789 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 -1.2776 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8677 0.3844 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7637 -0.4448 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5750 1.2226 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3211 0.8550 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9412 0.5164 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5126 -0.8227 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 12831993 > 0.8 > 7 3 17 6 15 4 16 5 8 14 13 11 1 9 12 2 10 > 19 1 -0.36 10 -0.28 11 0.08 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 0.14 2 -0.53 30 0.15 37 0.15 4 0.28 41 0.15 46 0.45 5 0.28 7 -0.14 8 0.14 9 -0.29 > 4.8 > 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 5 12 13 hydrophobe 4 19 20 21 22 hydrophobe 6 1 3 4 5 7 11 rings 6 3 4 6 8 9 10 rings 6 7 11 14 15 17 18 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 00C3CCF900000007 > 54.9202 > 40.678 > 10411042 1 18195529186695284238 11135609 127 18201429316741034761 11405975 8 18261118517045936355 11545043 162 17095818689211549851 11719270 70 18202281390844364655 11796584 16 17095251323277920115 11954058 11 15338013953295836996 12011746 2 18342749520135124854 12166972 35 18273214171047703593 12236239 1 17346880036274142271 12403260 363 18342460318406994041 12507560 14 18343301448959819282 12616971 3 18272930549188685991 13140716 1 18339926046683168354 13167372 99 18343026550195607441 13533116 47 18342454846180627345 13583140 156 18042698371429436995 13782708 43 17968388935372287371 13836976 161 18202567285204753367 13878862 14 18263346123251126493 14170010 4 18411979157260120115 14790565 3 17470735871620080508 15183329 4 18060146444943049249 16728300 4 17609193685734327866 16945 1 18269827761608330548 17349148 13 18202567263371123051 1813 80 17895195468370302334 18222031 100 18270973353528892238 192875 21 18272094885337710129 20028762 73 17988924431812302431 20157964 124 18341332271137478185 20715895 44 18341894082972077849 21267235 1 18340208484365672794 21304304 249 18342739564190670150 21315763 129 18409730626286065597 21859007 373 17823114784377818741 22149856 69 16916245359606386067 23184049 59 18342738507570257610 23559900 14 17895202133495115435 2748010 2 17910410385125556758 335352 9 18412547612934704622 3886686 26 16458798708888063666 4072396 5 18342170055642417547 42630746 31 18059858355067784911 4325135 7 14189570845411453963 4340502 62 12535626063865830685 465052 167 18335146383769613187 495365 180 18129941307584064793 5104073 3 18337401551581171899 59755656 215 17385720254244547379 621550 34 12031791331557788403 633830 44 17677327350795424643 8509985 295 18335420175059951915 8988823 20 17489581281622816273 9999458 23 17894348903866293307 > 461.59 13.59 2.98 1.12 35.26 1.43 0.15 -2.78 -1.72 -4.94 0.54 -0.56 0.17 -0.11 > 969.133 > 259.3 > 2 5 10 $$$$