52906555 -OEChem-04242422053D 41 44 0 1 0 0 0 0 0999 V2000 -0.2604 0.6197 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.9420 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -3.0235 0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -1.2209 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -0.9152 -0.9536 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 0.6764 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -0.2508 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 -0.9634 -0.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.2402 -1.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4819 -0.3854 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -0.7276 -2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -0.4498 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 0.9049 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 -2.1323 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0874 -0.1320 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -0.1767 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -1.9992 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 -1.0577 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 0.8715 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1247 1.8991 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 -0.1965 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5212 1.8194 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 0.7911 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 1.8370 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 2.5462 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 1.9636 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 -2.2769 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -0.8535 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -1.2764 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 0.3416 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.7566 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 1.2427 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 -2.6891 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -0.9494 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 2.6962 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0229 -0.9914 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0929 2.5727 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2802 0.7559 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 2.0127 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 3.3778 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 2.1491 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 52906555 > 0.8 > 1 34 24 32 29 27 49 50 30 23 22 33 42 14 7 43 45 28 10 19 18 25 26 13 52 3 46 20 39 41 16 5 35 36 8 44 6 47 40 53 38 12 51 2 9 17 37 15 4 48 11 31 21 > 36 1 -0.57 10 0.57 12 0.25 13 -0.15 14 0.62 15 0.23 16 0.52 17 -0.14 18 -0.14 19 0.05 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 3 -0.57 31 0.37 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.3 40 0.15 41 0.15 5 -0.49 6 0.03 7 -0.51 8 -0.57 9 0.36 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 2 19 24 25 26 rings 5 6 8 12 13 15 rings 6 13 15 20 21 22 23 rings 6 4 7 14 16 17 18 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 03274A3B00000001 > 56.8131 > 50.891 > 10 15 16805323322795158724 10165383 225 17749114405365448262 10554248 39 18057874754607958573 10670039 82 16343714200517081120 10693767 8 11311788245759687916 10721379 63 17488201309274437070 10753850 27 9799419905958439876 10906281 52 18130798845497412747 11135609 99 12035451653723756616 12236239 1 18342736321036024831 12596602 18 18408605834317177571 12661589 4 7925041726215237381 12895836 83 17345747629227978852 12895837 130 17627501972419446496 13533116 47 17749954340899890674 13540713 4 16807269329807171070 13631057 29 18194114347243291519 13955234 65 18041554725061054082 14251751 18 11746936503342590605 14251764 75 17752215143677691716 14341114 328 18411411813033214330 14565420 104 18187080676780509098 146900 427 18334573546917150768 15183329 4 11815901158213089604 15188451 53 12396294872299073185 15238133 3 18060125536514693202 15475509 35 15286182984216628298 15685185 35 18045791349621927892 15840311 113 18335706001186771317 15961568 22 18201444657615246597 1601671 61 17775564234548282672 16992610 120 18042702744771761572 17980427 23 17458910473454151166 19377110 9 18333450945877351189 1979834 28 17167584877955223302 20511986 3 18260256435552722951 20567600 234 17530968015931041052 20567600 247 9367350322969936932 21637258 2 8718554891461340028 21756936 100 18269547411955217022 22122407 14 18339370767504713680 221357 26 13039191398539626098 22224240 67 17821725069771739882 22393880 68 14476665430172502653 23559900 14 17273421560837155423 23569914 152 12531445544943747497 2838139 119 17988356070305049828 3411729 13 18412547591691937606 3472631 163 18201442527569489300 3663271 9 18334013883141238403 38570 142 18410022048211796790 4073 2 18409735092461677507 4340502 62 17894629271020984098 5104073 3 17967816054647278259 5758199 1 18334576880149473288 59682541 52 12535630466086015568 6438161 24 8070024437644487485 7808743 9 18059852891579260167 > 492.55 19.04 2.48 1.5 13.45 0.09 -0.4 -14.69 4.27 -2.97 0.69 -0.78 0.51 -2.44 > 1087.474 > 263.4 > 2 5 10 $$$$