69688742 -OEChem-05132419203D 60 63 0 0 0 0 0 0 0999 V2000 4.5731 1.8599 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 0.2144 -0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 0.8936 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -1.5753 1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.6321 -2.6188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.4394 1.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -2.2682 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 -2.9579 -1.7387 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 0.1884 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 1.3969 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -0.8426 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -0.4647 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 1.9363 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 -0.2152 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 0.6463 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 0.2071 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 1.6204 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 -2.9050 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 2.0664 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -1.4219 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 1.6020 -2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -0.2862 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -2.0874 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -1.1111 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 0.7028 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.9416 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 0.8776 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 0.0546 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 3.1423 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 -0.5247 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 2.2155 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 1.0842 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -1.3009 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 -1.6688 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -0.8165 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 0.2541 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 2.3873 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 2.7348 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 -0.9856 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 0.1274 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 1.2893 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.5460 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 2.0063 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 -2.9081 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -3.6100 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -3.2850 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 0.2258 -3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 2.7960 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 2.4630 -3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 1.1469 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.3567 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -1.5745 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -3.6647 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 -2.5851 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 3.8147 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 3.5482 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 3.0800 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 -0.2860 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -1.6001 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -0.2453 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 20 2 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 69688742 > 1 > 1 34 59 61 36 8 22 19 18 63 51 48 33 52 46 37 54 28 50 60 14 58 62 66 47 30 57 7 29 21 38 32 42 49 17 43 25 13 24 35 55 9 26 23 53 12 3 39 65 16 5 64 41 40 45 15 31 20 2 10 44 56 6 27 11 4 > 36 1 -0.36 12 0.37 13 0.27 14 0.27 15 -0.14 16 -0.05 17 -0.15 18 0.37 19 -0.29 2 -0.36 20 0.72 21 0.51 22 0.31 23 0.41 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.9 30 0.28 4 -0.84 41 0.36 42 0.15 43 0.15 47 0.4 48 0.15 5 -0.87 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.14 > 7.6 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 cation 1 5 donor 1 8 donor 4 4 6 7 20 cation 6 22 24 25 26 27 28 rings 6 3 9 10 11 13 14 rings 6 5 15 16 17 19 21 rings 6 6 7 20 22 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04275DA600000001 > 129.9526 > 60.932 > 10165383 225 18335990770139497760 10675989 125 15656011257481138901 10863032 1 17846496977173601539 11112241 14 18271237322303482353 11595378 159 16153699921737101948 12011746 2 18334574642218161589 12035758 1 17458630030044836969 12236239 1 16056884606938261850 12403814 3 16515400759962703213 12422481 6 18041283274178971268 12467345 10 17418370311759659197 12633257 1 17676489475046931604 12969540 114 18114451289467529175 13224815 77 18260261906618170037 13402501 40 18409731738118034284 13583140 156 17703788133194338281 14787075 74 18342731932202168105 14840074 17 17313110764876486917 15840311 113 18197226846071737601 17492 54 17532347890867277759 18365409 1 18338793520866005231 19319366 153 17274814745069524286 20600515 1 17677353644273896687 21033648 29 18271521013398409168 22182313 1 18265075620581886651 23402539 116 18113620101004435794 23557571 272 18188225284885008442 23559900 14 18113627755037181362 23576562 1 18198631123988069068 238 59 18052790616903993764 2838139 119 18411134731797322808 34797466 226 17775290448095801421 350125 39 17607240961361380970 469060 322 16806713161295619878 57527293 21 17822281448968712224 59755656 215 18335988563054308810 6004065 56 18265604563274142213 6287921 2 18340497698393240908 70251023 43 17175171298414287483 9925002 15 17117485909560934454 > 575.76 11.73 2.78 1.8 5.11 0.38 0.7 -4.25 -1.14 0.72 -0.05 -0.46 -0.17 1.53 > 1244.803 > 313 > 2 5 10 $$$$