44565145 -OEChem-04232409533D 54 58 0 0 0 0 0 0 0999 V2000 -6.5359 -3.5115 0.2362 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 0.6763 -2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 0.2864 -0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -1.0548 1.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -1.2181 -0.6591 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 3.5565 0.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2947 0.1587 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 0.2045 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -1.0732 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1671 -1.0216 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 0.5418 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 0.6724 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 0.9474 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -0.2953 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 -2.2147 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 0.7376 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -0.6033 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.4638 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.9251 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 2.0786 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.6949 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -1.3569 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -1.3817 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 -2.0595 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 2.4306 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 1.8890 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -2.1094 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -2.7873 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 3.3405 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 2.8232 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 -2.8123 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 0.1059 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7818 1.0720 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 1.1242 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 0.1734 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 -1.9817 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9743 -1.0745 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -0.9811 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 -1.9316 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -3.1614 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3070 -2.2154 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 -2.1785 3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -1.4433 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -2.2060 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 2.8017 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 3.0634 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 -0.8477 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -2.0490 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 2.3064 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 1.3458 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -2.1304 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 -3.3339 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 3.9382 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 3.0139 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 11 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 44 1 0 0 0 0 6 29 2 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 31 2 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 44565145 > 0.8 > 1 8 3 9 14 12 2 7 6 5 10 13 11 4 > 42 1 -0.19 10 0.27 11 0.54 12 0.09 14 -0.15 15 0.27 16 -0.05 17 -0.2 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.66 30 0.16 31 0.19 4 -0.81 43 0.15 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 6 -0.62 7 0.3 8 0.3 9 0.27 > 5.2 > 10 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 acceptor 5 5 13 14 16 17 rings 6 12 13 14 18 19 20 rings 6 22 23 24 27 28 31 rings 6 3 4 7 8 9 10 rings 6 6 21 25 26 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 02A8029900000001 > 83.3139 > 50.839 > 10319926 262 18130508540115492254 10622 236 18261670479771290447 11062273 23 18201729440443905267 11545043 162 18202843249601143144 11809386 21 18335421279146147751 12107698 1 18339364174729316065 12236239 1 18186241719460022988 12596602 18 18410289216831883736 12616971 3 17531257123602752380 12760667 363 18336548334594774547 12788726 201 18338524144083757347 13073987 5 18336826485398595564 13140716 1 18124043338097106135 13383661 66 15794857954902842097 13533116 47 18041559269125207862 13540713 4 17702403765791343991 13540713 5 18262535778274922244 13583140 156 17203604865864154124 13782708 43 17704073997659651302 14068700 675 18338517564267297383 14118638 360 18262243343221855396 14178342 30 18342462499828192356 14347332 77 18410295856328771789 14400156 188 17829621904993197603 14844126 61 18342734122703943835 15183329 4 15430300460634871678 15439362 3 17837496246023836989 1577012 14 18041000618840140894 15799311 1 17023200296698511818 15815584 197 17060350574092486932 16114785 44 14764081000100465793 19301679 30 18339935874080518647 19841028 212 17604136095950739634 20554085 129 17772459110532267993 20642791 105 18412826885115515853 21033648 29 17131832032658867200 21585481 151 18266455409576618226 21639891 77 18202281412060661065 21703447 108 18194396916840446784 22182313 1 17702970048871326725 23081809 10 17967820444709970164 23522609 53 17972068982714045389 23559900 14 17915477003868827124 23569914 2 15408912593169364874 23569943 247 17388236967841777210 23929065 36 18201427078598447297 244849 19 16773253777043375620 25147074 1 18260561046980460244 2747138 104 18339083821013935466 283562 15 18338527429939376031 2838139 119 12895066332809142146 350125 39 18269853050038594661 3504750 166 18341887489543963063 3633792 109 17095795620335814142 3663271 9 18407757037363461288 3886686 26 17981044115684827818 393628 194 12893916303824173522 397830 11 17846490474703807688 4015057 19 16733274537851543884 4409770 3 18413671314857131997 44389302 135 18119238473967268034 5080951 261 18268407101757954764 5104073 3 18411135844932779160 6691757 9 18270963419528343945 9555976 147 18199745856515484626 9981440 41 17916302745511775093 > 604.9 17.59 3.92 1.73 23.56 0.46 0.26 -11.22 5.94 -9.26 1.19 1.98 -0.07 -3.32 > 1345.028 > 324.2 > 2 5 10 $$$$