63148736 -OEChem-04232422363D 38 40 0 1 0 0 0 0 0999 V2000 1.7847 1.2701 1.3277 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -1.2310 1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -1.4315 1.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 1.4318 0.0522 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7222 0.6694 -1.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.1998 -0.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6694 1.1562 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 0.1530 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.1934 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -1.0015 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -1.0159 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 2.1293 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -2.3213 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 1.3334 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 0.2637 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.0505 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -0.2967 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 -0.7525 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -1.0873 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -1.3135 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0509 1.2361 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 1.3567 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 0.2835 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -0.6053 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 2.5984 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 3.0224 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -1.1973 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 -0.4266 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 3.0986 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 2.3488 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -2.1863 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 -2.8576 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 -2.9759 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -1.7619 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -0.1244 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.9359 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 -1.5306 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 -1.9311 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 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 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 63148736 > 0.8 > 1 87 89 77 69 53 49 86 19 61 84 41 25 66 76 50 45 47 85 73 56 75 80 36 79 21 48 35 51 16 60 74 5 43 88 31 54 78 81 32 42 83 52 57 7 68 55 64 33 46 72 70 34 9 4 58 27 62 38 11 82 17 40 26 13 65 39 71 30 29 37 67 44 12 24 2 59 6 10 20 23 15 8 18 63 14 28 22 3 > 22 1 -0.08 11 0.66 12 0.45 14 0.2 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 3 -0.57 34 0.5 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 5 -0.57 6 0.06 8 0.27 9 0.27 > 5 > 9 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 11 anion 5 1 5 14 15 16 rings 5 4 6 7 8 9 rings 6 15 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03C392C000000001 > 43.288 > 45.798 > 10498660 4 9583522001171357531 10968037 57 18131070471834850919 11046707 91 18260547797048354668 11370993 144 16773525364910093486 11543360 7 15068626019203996282 11552529 35 16342844585767431278 12346177 29 18336817611574130149 12363563 72 18410012164832522596 12553582 1 18340215188144516302 12596599 1 17561093530678243438 12633257 1 17418100944005573115 12670546 177 15285646507750690970 12892183 10 15554447409691040766 13103583 49 16773527589882760658 13544653 18 18343299284264913576 13583140 156 16343123805828048376 14341114 328 14764065735095910543 14386348 63 17988359274313547628 15209294 21 12319449970601189424 15342168 16 9294751808451216335 15653759 3 18272649022076495752 15880784 105 17775277279457143810 16752209 62 17895456065004877237 17804303 29 18409732845961400225 18186145 218 16805323318410592044 18915474 69 17531252738419693042 19141452 34 18131349709265092301 193927 3 18334864917503720962 19862831 5 16732699450193534024 200 152 16081653271318230676 20281475 54 18201720690751809708 20681677 155 18115309960213799368 20739085 24 15985109600743176784 21403212 168 18266752273272983497 21634736 98 17604160327786502884 21713013 43 16515685601924846075 22646028 28 18260828194077769468 23402539 116 17749389209735851404 23402655 69 14707202185147358454 23559900 14 18334007315683126736 23728640 28 18413107239126484519 26918003 58 17346309363357580152 312423 11 18261686955361251037 4921388 177 17240778280046427203 5281201 14 13045950053908516798 559249 180 18189608341832107901 574716 61 16515981336266845862 5924683 9 17489295426175031127 602551 16 18342731910790557006 7970288 3 18260553376232640875 9709674 26 18337386161879945161 > 393.74 10.29 2.18 1.54 5.81 0.06 0.41 -5.08 1.11 -1.61 -0.47 -0.17 -0.5 0.43 > 834.606 > 224 > 2 5 10 $$$$