53383477 -OEChem-04262416043D 59 63 0 1 0 0 0 0 0999 V2000 4.0478 -2.5151 1.1064 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 -2.7590 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -2.7069 2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.2793 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.0466 0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -1.1595 -1.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 2.8808 1.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 0.1475 -2.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -0.0058 -0.8967 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4980 -0.7443 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -1.2449 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 1.0163 -3.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 0.7769 -2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 2.1653 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 1.7500 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 3.1558 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 1.0649 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -1.7003 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -1.7584 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 2.1846 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 4.2375 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -0.2319 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 3.2685 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 1.7017 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -2.2298 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 4.2778 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -2.3779 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 -0.8921 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 -2.8426 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 1.0416 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 -2.9164 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -0.2554 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -3.5616 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 -0.6841 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -1.9437 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -1.1810 -4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 -1.6882 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 2.0379 -2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 1.0901 -4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 0.6129 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 1.8055 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 0.1591 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 0.8323 -3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.8298 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 1.4396 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 5.0268 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -0.7178 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 3.3306 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 2.7139 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -2.1711 2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 5.1087 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 -2.4402 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 -3.2693 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 1.5371 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3187 -3.3990 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -0.7531 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 -3.3731 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -3.3464 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -4.6004 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 28 1 0 0 0 0 1 33 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 10 2 0 0 0 0 6 19 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 27 2 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 30 2 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 31 1 0 0 0 0 27 52 1 0 0 0 0 28 32 2 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 53383477 > 0.8 > 1 13 20 24 9 8 11 18 23 27 26 2 25 21 17 7 29 4 28 6 31 30 14 19 22 10 3 15 16 5 12 > 42 1 1.2 10 0.01 14 -0.15 15 0.13 16 0.23 17 0.05 18 -0.15 19 0.23 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.11 4 0.05 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 9 0.44 > 5 > 11 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 7 15 cation 3 5 6 10 cation 4 8 11 12 13 hydrophobe 5 4 7 14 15 16 rings 5 5 6 10 18 19 rings 6 14 16 20 21 23 26 rings 6 17 22 24 28 30 32 rings 6 18 19 25 27 29 31 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E913500000001 > 87.7176 > 56.054 > 11387372 6 17762899858210497494 11421498 54 18264221368650042916 11578080 2 16986065352216139913 11991303 11 18118410544787298253 12128747 34 18261659455381532647 12422481 6 17417829352170623045 12553582 1 18270674406572343794 12633257 1 17974002848000346270 12788726 201 18412549824963940698 13583140 156 17835237131970725239 13631057 29 18410579513523876280 13692114 37 17839199415748268705 13726171 33 17844273824808527824 13911987 19 17755598379505263188 13965767 371 16986875876579436857 14400156 188 17975710698453810099 14866123 147 18122057607491957499 15775530 1 17486798293207175725 17974551 9 17913188885663895914 1813 80 17914355690549511357 18681886 176 15981469301868242433 19301679 30 18340498806843450115 19319366 153 17904764728251683764 20721686 124 17253145329771506125 20739085 24 17556595549321886981 20775530 9 18040988536322456986 21304304 249 18052260592201881793 23559900 14 17170387679477051975 23598288 3 18271238322856230190 25222932 49 17908709779840298095 345986 75 18409439306389822699 376196 1 16694966178366253992 3886686 26 17905897971951507742 392239 28 17982710151495804648 484985 159 18046896096255142226 513202 73 18130802126620604822 5309563 4 18267869573774311555 5912855 24 18339368474461253648 6086070 43 18199459034964061263 79837 15 17839186212322429609 86090 222 17534057751248936851 9981440 41 17343489021247661989 > 651.31 9.85 5.43 2.41 1.45 3.06 -2.09 -10.99 3.64 -3.11 3.42 -0.05 -0.44 -1.44 > 1429.008 > 355.2 > 2 5 10 $$$$