44279376 -OEChem-05072405313D 44 48 0 0 0 0 0 0 0999 V2000 -2.0324 0.1719 1.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 1.8215 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 0.9822 -0.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -1.3545 -0.8349 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -2.5004 -0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 0.7314 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 0.8570 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 1.7588 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 0.4984 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 1.2324 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 0.4361 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 2.5488 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -0.3010 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 2.2705 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -0.2013 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -0.1177 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1679 0.3500 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 -1.6840 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -1.3310 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 1.0990 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 -0.3822 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3632 -2.4163 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5946 -1.2874 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1271 -1.7653 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 1.1133 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.0814 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -2.4487 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 1.4168 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 -0.0549 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -0.6095 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -0.3665 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 3.3575 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 2.8807 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 1.7411 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 1.4271 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 -2.2033 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 2.0486 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6241 0.1246 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 -3.4932 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 -2.2087 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 2.0506 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7977 -2.3355 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -0.0792 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -3.3942 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 5 27 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 44279376 > 0.8 > 2 74 75 7 47 79 52 33 12 58 42 36 92 14 86 84 82 80 65 78 64 54 4 20 30 15 68 44 25 43 8 67 40 27 13 88 3 71 70 56 81 32 39 50 55 51 90 9 59 72 69 49 66 17 77 63 6 11 61 5 91 76 87 18 24 73 83 28 10 29 46 23 22 19 53 35 60 26 21 89 62 37 16 48 38 57 34 41 85 1 45 31 > 41 1 0.03 10 0.1 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 0.41 17 -0.15 18 -0.15 19 0.31 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.47 3 -0.6 30 0.27 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.15 7 0.01 8 0.23 9 0.32 > 4 > 10 1 1 donor 1 3 donor 3 1 2 7 cation 3 3 4 15 cation 3 4 5 27 cation 5 1 2 6 7 8 rings 6 13 17 18 21 22 24 rings 6 16 19 20 23 25 26 rings 6 4 5 15 16 19 27 rings 6 6 8 10 11 12 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02A3A65000000002 > 83.9325 > 51.028 > 10 15 13110969721562228255 10391435 84 18338508742299424571 10670039 82 14779534687663540559 10939801 23 17987514986611606654 11410812 94 16371273455303967420 11724838 91 18343300380008704816 12202916 173 18113897174172542186 12390115 104 10663813070983828229 12596602 18 17418100875349517130 12623949 98 18059023761602916710 13177829 20 17489868254205027816 13782708 43 18342176631247670010 13885169 86 11599710796861739963 13914758 101 15430027730148005700 14020679 6 14189564256810582239 14251752 14 14707205517868010397 1454969 45 18335710472569551372 14933364 13 9223230754174599369 15183329 4 14201394980381646893 15274700 208 16987146344683375928 15357212 105 12893916316249820650 15510800 12 18041574619180471771 15728490 51 18130785706992169886 17857418 61 18341618118253895507 18335252 114 11169906216885381787 19377110 9 17275102816815132348 20028762 73 18413110550103931374 2026 5 18333731347482646827 21033650 10 17022893520597072253 21130935 74 18200595796321053498 21197605 99 18342741840649963590 21315764 119 13912321278801109400 21623969 137 18131352990240545334 22224240 67 18343017814131458784 23389318 12 18187932819840900388 23559900 14 18261393420738885113 23572383 38 18261121784994270379 24771293 8 18408891745784699016 25222932 49 18113897114417422666 2838139 119 11025799812402715987 3009799 131 17458060473809150477 3014063 24 18412544323279685175 312425 54 18129956572029424585 3383291 50 17968107460005278067 3504750 166 18195531393970753993 3663271 9 17775291525478432963 4280585 95 18187364346554163607 4325135 7 18202561778718900438 4339292 15 17313380069087200258 4340502 62 17846784001290074822 437795 51 17060048294357329122 4394409 98 15864070974836454043 474113 269 16733807719855752394 5104073 3 18194965128808898352 5385378 56 11743850144513835756 54076057 127 17132116824083534222 57035037 87 14562531834363320564 5718773 13 18261952930376107362 5758199 1 11455894672133498693 59682541 35 18201994465548088408 5969126 39 18187640289365694885 59755656 520 10231753379711001417 6004065 56 18337392746091066921 613672 6 17967545561695773003 6431902 208 18412265047674662375 96874 4 18200868574226724183 9689198 14 9439407951688856191 > 530.74 21.78 2.59 1.15 4.56 0.49 0.07 12.15 1.44 0.18 -0.76 0.94 -0.15 0.08 > 1196.908 > 274.8 > 2 5 10 $$$$