622545 -OEChem-12282220073D 43 45 0 0 0 0 0 0 0999 V2000 0.2763 -1.9871 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.8006 0.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -2.1335 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 -0.8750 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 0.3804 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 0.4118 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -0.7849 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -3.3097 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -2.5555 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -0.9363 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 1.5364 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -0.8114 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 0.3621 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.5827 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 1.4578 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 1.5582 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 0.3356 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 0.2222 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 0.5635 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 2.7000 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 -0.5181 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -3.6659 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -3.0275 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -4.1599 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -1.7639 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -2.7911 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -3.4347 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 -1.8872 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 2.5260 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 -1.7568 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 2.4719 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 1.1050 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -0.6196 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 0.1429 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 1.5448 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 0.5659 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 2.5435 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 3.5079 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2058 3.0219 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 3.4683 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -1.5189 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -0.4414 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 -0.4125 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 12 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 18 2 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 622545 > 0.6 > 3 1 5 2 6 4 > 21 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 0.08 15 -0.14 16 -0.15 17 0.14 18 -0.15 2 -0.53 20 0.14 28 0.15 29 0.15 3 0.42 30 0.15 31 0.15 34 0.15 4 -0.14 40 0.45 7 0.08 > 2.4 > 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 3 3 8 9 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 10 11 15 18 rings 6 6 7 12 13 14 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00097FD100000003 > 71.7307 > 35.569 > 10382601 240 17826798036503164033 10411042 1 17761208113099203323 10693767 8 17701241543662785247 10759866 29 17968376745721649210 107951 10 18041290893335247722 10967382 1 18339634560416836763 12011746 2 18410006654690077911 12236239 1 17822007610765230328 12390115 104 18269285586206173633 12403259 226 18054221300670053027 12403259 415 18343015614380735713 12403814 3 17313097544882591308 12788726 201 18129664076415032904 13140716 1 18049161365349661171 13464514 151 18268147569906048715 13544592 145 18201721739203630764 13583140 156 14476422464047296562 14115302 16 18335146409924395988 14251757 5 18337402599189376524 14790565 3 18124602985178887953 15042514 8 18192995044405962075 15099037 51 18341894103808656364 15196674 1 18338510850621542195 15375358 24 18201996651449071148 16752209 62 18337662100670042243 16945 1 18268132314277438259 17349148 13 13686303491289771988 17804303 29 18338517559349947985 18186145 218 18202281390200227777 19591789 44 18410851032291537075 200 152 15769780147725516662 20602899 9 16702303459623001358 20645476 183 17967821551983480502 20645477 70 17203618077689933078 20871999 31 18408887356116450500 21267235 1 18411984697541234443 21279426 13 18269276755642227766 21524375 3 18335130978185801579 22182313 1 18270137750182251783 23175994 123 17489872664978386873 2334 1 18338791222139875923 23366157 5 17680142971813677643 23402539 116 18271513239328494972 23419403 2 15041958305180469763 23493267 7 18114183046789094658 23558518 356 18045772644342118417 23559900 14 18344149181668884060 238 59 17107017000197255965 25 1 18338507535239202989 2748010 2 17834388304297655323 293599 30 18337954493554092757 3004659 81 18262238812363530510 3084891 72 18341605954526731280 335352 9 18411976979184278037 34934 24 18410564094474894914 350125 39 18409168831520734153 3759504 43 17967256385916624915 394222 165 17826226294487651865 4058900 60 17899425181690656345 5104073 3 18337103484312126177 559249 180 18335133151703218562 59755656 215 18412258429166684055 70251023 43 17980195619146954034 7364860 26 17979626837117846903 81228 2 17829310725594223473 8809292 202 18336543940267802387 9709674 26 18198900503592678652 > 420.43 8.64 3.12 1.05 6.93 0.95 0.05 -3.41 2.96 -3.06 -0.2 0.71 0.32 0.79 > 913.756 > 231.4 > 2 5 10 $$$$