44565097 -OEChem-04242414293D 56 60 0 0 0 0 0 0 0999 V2000 -6.4777 -3.4607 0.4568 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 -1.1595 0.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -1.2314 -0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 3.6183 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 0.2301 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 0.5905 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -1.2273 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 0.2564 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 -1.5007 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 0.4717 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 0.6258 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 -1.4744 2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.5051 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -0.3178 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.8914 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 0.9380 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 2.0636 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 0.7457 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 -0.5983 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 1.7212 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -1.3399 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 2.4920 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 1.8979 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -1.3216 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 -2.0743 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 -2.0379 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -2.7906 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 3.4183 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 2.8509 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3436 -2.7724 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 0.8745 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 1.6599 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7211 0.0471 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -1.9060 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.4679 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 0.9072 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3065 0.4802 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -2.5664 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 -0.9370 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.3860 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 -0.3324 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0960 -1.2670 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8236 -0.8999 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0073 -2.5409 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.4947 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 2.7646 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 3.0581 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -2.2255 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 2.3823 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 1.3270 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -0.7622 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 -2.0976 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2845 -2.0253 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 -3.3619 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 4.0433 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4344 3.0291 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 28 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 44565097 > 0.8 > 1 11 16 18 15 17 7 12 13 19 9 10 5 6 20 3 14 4 2 8 > 38 1 -0.19 10 0.14 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.05 19 -0.2 2 -0.81 20 0.05 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.16 3 0.03 30 0.19 4 -0.62 45 0.15 46 0.15 47 0.15 48 0.27 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 8 0.27 9 0.27 > 5.2 > 9 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 5 3 14 16 18 19 rings 6 11 13 14 15 16 17 rings 6 2 5 6 7 8 9 rings 6 21 24 25 26 27 30 rings 6 4 20 22 23 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8026900000001 > 70.863 > 45.765 > 10290309 65 17560529412974052094 10319688 45 18058161915985004911 10319926 262 18272643542104272016 11456790 92 18266193897697213355 11545043 162 18272929423532785936 11809386 21 18334296482972001687 12107698 1 18338800120979764776 12596602 18 18410570683313449360 12616971 3 17313114016773261412 12760667 363 18336267954792539399 12788726 201 18339090388271774335 13073987 5 18336264634999019644 13140716 1 18123482582813957391 13165053 103 18270386210136073823 13533116 47 18188209939630939244 13540713 4 17702123386010214334 13540713 5 18189633755159523252 13583140 156 17274814736442250518 14068700 675 18338516464597518007 14118638 360 18189625002633222532 14347332 77 18337676411791144957 14844126 61 18341892996271745875 15021287 119 16877952602813526004 15183329 4 14924208456983395134 1577012 14 18041002822211169948 16114785 44 15051466951327430705 16990366 60 17905888429125513531 18603816 31 16226054379050058769 19301679 30 18340221747145944999 19841028 212 17604138295042605874 20642791 105 18412548708610398093 21033648 29 17131834227460969412 21236236 1 18409169908955807749 21424621 283 17557998234048724537 21585481 151 18265612092821810642 21639891 77 18202002136022848849 21703447 108 18267018551748142968 22182313 1 17630632070783591165 23081809 10 17894919529622397404 23522609 53 17896911814617354468 23559900 14 17386848507107483839 23569943 247 17314773111343069442 23929065 36 18272641347133507457 25147074 1 18189351184997566788 2747138 104 18267594670350836234 283562 15 18337964471380267311 350125 39 18269570471155036205 3504750 166 18412821387009030606 3663271 9 18335137592925957240 397830 11 17988636433259647624 4409770 3 18412826889911169301 44389302 135 18117827804827890314 5080951 261 18338497673772837052 5104073 3 18409448090378813864 58083652 198 18196942287155079427 5969126 39 18130500925233234199 6691757 9 18270964523361280241 9555976 147 18271528594227085656 9981440 41 17916024556185039551 > 595.17 18.58 3.95 1.51 32.47 0.94 0.36 -10.59 7.68 -9.59 1.17 0.96 -0.02 -2.6 > 1317.527 > 321.4 > 2 5 10 $$$$