11551346 -OEChem-12282220073D 49 50 0 0 0 0 0 0 0999 V2000 0.6646 0.5376 -2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 0.4573 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 0.0726 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 1.3271 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 0.3919 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 1.0335 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 0.4902 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 -0.8870 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 0.2061 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.9206 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 0.8798 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 0.6473 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 0.6064 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.1022 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 1.2788 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1655 -0.5771 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 1.0429 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 -1.3380 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -2.2558 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -0.2655 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 2.1890 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -2.8462 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -2.8095 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.5302 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -0.5490 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 1.9337 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 1.9607 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 0.9929 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 0.9963 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 -1.4817 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 -1.4998 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 1.0397 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 0.9688 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 2.3021 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3921 -0.0117 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7456 -1.5049 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4984 0.0102 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 -2.3510 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -0.4625 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 3.0465 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 2.4939 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 1.9233 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 0.3456 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 0.5684 3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -2.1629 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -3.0543 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -3.7910 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -3.6624 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -2.4152 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 13 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 11551346 > 0.8 > 1 4 8 5 6 7 3 2 > 26 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 0.08 14 0.03 15 -0.15 17 -0.14 18 -0.15 19 -0.17 2 -0.53 20 -0.15 21 0.14 22 0.14 23 -0.3 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.14 43 0.45 44 0.45 48 0.15 49 0.15 6 -0.14 > 6 > 6 1 1 donor 1 16 hydrophobe 1 2 donor 4 3 4 5 8 hydrophobe 6 6 7 10 11 12 13 rings 6 9 14 15 17 18 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 00B0427200000001 > 65.4916 > 30.446 > 10165383 225 18335985380795045484 10595046 47 18412547579034070913 11370993 70 18408605846595521618 11421498 54 17632018541982206146 11796584 16 18270399379006117919 12107183 9 17405434299919320169 12236239 1 17703791375926470712 12592029 89 18262232223508964058 12596602 18 18060707169707415465 12788726 201 16917076516901558051 13009979 54 16841917067381400354 13583140 156 18200580407427059589 13899415 154 16487258789693086329 14251764 18 17775569737472163665 14341114 328 17918275346291136967 14787075 74 18272931639319107539 15183329 4 16370719311120224669 15537594 2 17775560949510211895 17349148 13 13768212653314039837 17492 89 17984706614871051375 20028762 73 18270115700084489166 20645477 70 18339924805384638326 20691752 17 17558516254311721568 21197605 99 18337958995033747059 21267235 1 17775290426568035548 21344244 181 17274557476613098454 21521721 280 18201159965491143289 21623969 137 18412550916482102951 22079108 93 18271519888291329480 22224240 67 18335135440382574056 23419403 2 14351432409216263914 23516275 137 17845117128910548423 23557571 272 16588587483110912116 23559900 14 17840868469096338974 239999 70 18271530797292081278 25222932 49 17988916812940810719 25223398 141 13479717398741168401 3009799 131 16443061716723318637 335352 9 18410301316197640660 4072396 5 14490464300938067296 4325135 7 18411138056102048772 4340502 62 18341889710210060802 465052 167 17561365089033987669 5486654 2 18272093845797381668 7399639 24 18187352208544530212 7495541 125 17917706924876772689 8272917 22 18198911301330585772 > 461.59 14.03 2.34 1.38 29.89 1.81 0.05 -0.36 -0.48 -2.58 0.02 -0.27 0 -0.06 > 972.662 > 262.8 > 2 5 10 $$$$