59000495 -OEChem-04242413523D 41 43 0 1 0 0 0 0 0999 V2000 0.9845 0.7962 -2.1937 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 2.3451 1.9351 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -2.2807 1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -1.4356 1.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 0.5628 2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -2.8659 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -0.7942 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -1.2045 -0.9252 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -1.5944 -0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 1.3901 -0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 3.7334 -0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8635 -1.6854 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3763 -1.7632 -1.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2279 -1.7452 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 0.0449 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 1.4691 -2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 1.0884 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -0.2164 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -1.8207 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 1.9875 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -1.0565 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 1.5747 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 0.3312 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 0.6519 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 -0.8351 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 2.5007 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -1.3817 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -2.7543 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -0.3326 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 2.5572 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 1.1285 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 3.0461 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 2.2983 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 0.5350 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -1.6529 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -0.0021 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 -1.5192 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -0.3926 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -0.0671 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 3.8688 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 4.5669 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 29 1 0 0 0 0 9 21 2 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 59000495 > 0.8 > 1 37 31 35 32 8 41 33 42 44 29 28 46 27 6 49 2 39 25 38 40 10 48 43 7 9 21 13 23 24 5 45 14 22 36 4 16 18 3 51 47 15 50 19 11 34 26 52 20 12 17 30 > 34 1 -0.45 10 -0.57 11 -0.88 12 0.44 13 0.28 14 0.58 15 0.12 16 0.37 17 -0.14 18 0.71 19 0.63 2 -0.08 20 -0.15 21 0.54 22 -0.3 23 0.14 24 -0.11 25 0.25 26 0.46 29 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.5 36 0.15 4 -0.65 40 0.4 41 0.4 5 -0.57 6 -0.57 7 -0.39 8 -0.65 9 -0.7 > 6.6 > 13 1 11 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 10 11 26 cation 3 4 5 18 anion 4 7 12 13 14 rings 5 2 10 23 24 26 rings 6 1 7 12 15 16 17 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 038446AF00000001 > 78.6786 > 66.287 > 10498660 4 18060146409755109953 10670039 82 18270696341060190652 11595378 159 18412262873729763405 11640471 11 18261403259907241831 11796584 16 10953736668966160042 12107183 9 18047179761897009914 12422481 6 18262227808509150994 12596602 18 17896598582029165208 12633257 1 18190736445136489400 12788726 201 18341896312181560323 12969540 114 15554447431471767492 13224815 77 18341620304096856605 13402501 40 17631731693954279633 13583140 156 16733558233289020333 13965767 371 17829048715224714261 14251757 17 16917082061266597144 14251764 3 16845578655522711604 14251764 38 18338795594443190805 14739800 52 18270105959514607864 17349148 13 18408881871469795519 192875 21 18334289907619781927 20567600 299 16394088012834076005 20715895 44 17903912258932637293 20739085 24 17676486134237446566 21315764 268 18130505357376486120 21427221 339 18113899342930033158 21864079 5 18261692401495515117 22749437 52 18341056211772026229 235170 7 15697997422930953165 23557571 272 17703802452383201295 23559900 14 17914623747900865422 341906 21 18272368680876095376 38570 142 17026028365538973476 469060 322 18196393591881368931 474 4 17967817201281959870 6328613 192 18187656821205857524 7064713 232 18337667516608309405 7808743 9 18342464784830057776 9981440 41 18410299137568430115 > 494.38 11 3.2 1.9 0.34 1.21 0.11 4.97 1.38 -2.94 0.33 1.3 0.41 -1.45 > 1034.184 > 282.2 > 2 5 10 $$$$