55719191 -OEChem-04262415243D 57 60 0 0 0 0 0 0 0999 V2000 4.6884 3.1750 -0.2884 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 -3.8406 0.9379 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 0.1566 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 0.9812 2.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 -3.2835 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1522 1.0190 -1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 0.6996 1.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 2.2337 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 0.6621 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.1593 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 2.5047 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 1.4042 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 1.3088 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 0.2501 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 1.3832 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 0.6049 1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 0.0036 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 1.8731 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 0.8065 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 -1.3706 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 -1.9423 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 0.2349 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6253 -1.1395 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 0.7594 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 2.0393 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 -0.4072 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 -1.5798 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 -0.3690 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 -3.8019 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1654 0.3695 -2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -2.7145 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3643 -1.5035 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9170 -2.6763 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 3.0980 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 3.2996 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 2.9013 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 1.0254 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.1136 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 1.6300 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 0.5379 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -0.5747 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 -0.1601 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 3.2388 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 1.8783 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 -2.0005 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4054 -1.5819 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 2.3782 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -1.6332 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9291 0.5199 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1565 -4.8827 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9060 -3.6594 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0968 -3.4019 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6681 1.1440 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9286 -0.0849 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7381 -0.3426 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3427 -1.4757 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5481 -3.5601 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 43 1 0 0 0 0 9 18 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 32 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 55719191 > 1.2 > 1 100 29 131 109 84 111 61 79 86 123 80 65 107 105 85 2 12 122 77 70 31 28 97 56 50 98 66 120 113 36 11 95 52 126 46 43 72 39 81 63 108 99 124 67 32 44 94 132 88 49 68 18 74 64 47 82 16 30 103 83 101 41 25 114 35 19 9 129 96 34 102 87 76 125 33 69 55 118 92 106 121 127 54 20 27 62 128 75 38 60 93 89 22 4 40 37 6 13 104 26 59 78 115 10 17 112 116 58 15 91 48 24 14 7 57 23 42 117 21 71 51 110 130 53 90 5 8 45 3 73 119 > 40 1 -0.08 10 0.06 13 0.3 14 0.3 15 0.57 16 0.54 17 0.09 18 0.44 19 -0.15 2 -0.19 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 31 0.19 32 -0.15 33 -0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 56 0.15 57 0.15 6 -0.36 7 -0.66 8 -0.49 9 -0.57 > 9.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 9 18 24 25 rings 6 17 19 20 21 22 23 rings 6 26 27 28 31 32 33 rings 6 7 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0352351700000001 > 100.7595 > 45.674 > 10 15 12751230407469458524 10369192 42 8862943879560751945 11135926 11 18413111641700376779 117089 54 18054234229203148694 12013929 27 18190462843230744687 12120059 9 18268972319411825155 12373685 5 17631455571176758253 12522641 126 18115039610183438092 12539765 74 11746928772708154208 13008946 170 18266179625204961804 13533116 47 18410862079617608496 13782708 43 18408323285234944516 14340393 91 18261386720168234637 14849402 71 8934706808508494543 15183329 4 14273452608584335901 15519825 34 16056868148201441580 1577012 14 18059872661572667432 16126227 98 9079104566424300004 16994733 274 8862948251298980054 19301676 85 18260834786874753490 19841028 212 18411135853358904058 20028762 73 18343026567154157622 2026 5 18341332288439686887 21130935 74 18341615957453037088 21585483 132 18409442605315700194 21639891 77 17560799866732657976 21987483 16 17630318872978192355 22002106 203 18336821989180299490 23389318 12 18335431179837147260 23522609 53 17979113520044842960 23569943 247 18336830767343989722 24893989 43 18058178383554366902 25222932 49 18263371305272129870 25269216 80 14057301825425087321 3504750 166 18270127794464046649 397830 11 11312057664599498885 4046055 25 18260548952421724237 406291 66 18343304798618241406 4403749 210 11024112036848921237 44880568 143 17168141282204763749 4516262 110 18266462199904231956 474113 269 18059849537362802485 5080951 261 14261337043431391325 531348 171 18408605847297238865 5718773 13 18411983559591068432 5874358 3 17203311352399951661 6328613 192 8070036540550941859 9555976 147 17702683067509705009 96874 4 18412826884952037754 9689198 14 8646777706815963369 9831232 110 18260829311154245702 9953998 17 13039189213181734213 9962374 69 18335701668255644824 > 637.28 28.46 3.89 1.52 8.41 2.96 -0.37 22.95 9.55 3.22 -0.23 -3.13 -0.48 -1 > 1365.064 > 356.1 > 2 5 10 $$$$