67927921 -OEChem-04232415033D 60 63 0 1 0 0 0 0 0999 V2000 -2.0377 -2.8593 1.5500 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.4275 -1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 3.2732 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -0.3455 -0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 -0.3872 0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 1.8416 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 4.0630 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 3.6742 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 5.4398 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 5.1841 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 1.0400 -0.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6384 1.0334 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -0.8798 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -1.0640 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -2.0315 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -2.2340 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.3117 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.6675 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 -0.8454 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -2.5615 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -2.9468 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -1.9696 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -1.3825 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5417 -2.5214 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -0.2271 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 -0.7547 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4701 0.1856 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 -2.0629 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6961 -0.1098 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 1.8553 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 1.5238 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 3.6783 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 4.1004 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 3.4144 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 3.2364 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4892 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 6.0657 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 5.9587 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 5.5633 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 5.6896 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 2.0527 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 0.4152 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 0.6734 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 0.3549 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 0.2197 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -3.4482 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 -3.8437 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -2.4391 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1863 -1.0425 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 -3.0786 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -0.9924 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 0.4159 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 1.1315 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -0.8769 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 -1.8837 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 -2.7305 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 -2.5993 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 0.1353 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 0.8150 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 -0.7828 -1.5508 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 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 5 54 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 67927921 > 1 > 2 20 22 4 10 23 16 18 21 19 9 7 15 12 24 8 14 6 3 11 13 1 5 17 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 27 0.3 3 -0.81 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 54 0.37 6 0.27 7 0.27 8 0.27 > 8.4 > 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 26 28 29 hydrophobe 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040C7F7100000002 > 109.7229 > 45.701 > 10411042 1 18340769350842723951 10937287 8 17690561883995599632 1100329 8 18411140225947341225 12107183 9 17686335375064019842 12166972 35 17894911875489477228 12293681 160 18260816086823613467 12788726 201 18335975381271994803 12954195 1 18337393743030225834 13540713 4 17610614599124703499 13540713 5 18044648690562181746 13782708 43 17632858620865020006 14068700 675 18261109707788418092 14347332 77 18339920429472853342 14713325 29 18270965622423910726 14955137 171 18268429216829612143 15183329 4 17822292354465981890 15198563 99 18413110537123947893 15876981 60 18410300198319812045 15927050 60 17906458727572123786 16087824 20 18268147570961915089 16090146 7 17386304133616092330 17980427 23 17916044514972105819 18681886 176 18268985556533362226 19311894 1 18123755253956887488 20775438 99 17114361097425767735 20832881 197 18337110193736726879 21049683 271 18114460184350119543 21120745 212 18411982425340491905 21267235 1 18041000704365882379 21304303 172 18272655641180235697 21927370 108 18340223971732756779 23558518 356 18192159191602558518 23559900 14 18115022038865340486 23929065 36 18340471284702975968 283562 15 18335138661391904834 3298306 158 17545604916789550085 3552219 110 18115605827747147501 3610482 184 18045529455611005796 497634 4 18186801349234738054 5171179 24 17687189003297002035 532947 4 17906446985189311921 57527585 103 16952003619800961330 5969126 39 18344144795789798292 59755656 215 18333447647433139102 59755656 520 18120940495256896684 6004065 56 18124304175977440415 7808743 9 18124596375772494960 9980921 221 18265073361897847150 > 579.84 13.13 6.1 1.36 25.69 12.32 -0.28 -11.28 -4.49 -6.42 3.27 -0.63 -0.08 -0.64 > 1221.48 > 327.6 > 2 5 10 $$$$