57397507 -OEChem-04262414593D 57 61 0 0 0 0 0 0 0999 V2000 -3.7543 -2.0771 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 1.2872 -0.7281 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.1712 -0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -2.0994 0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 1.7804 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 2.3100 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 2.8688 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 2.9322 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 3.4920 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 4.0149 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 0.0563 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -1.1408 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 -1.5003 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 0.7011 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -1.3825 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 -1.9704 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 0.2580 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -1.1342 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -1.8283 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -1.1702 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 1.1077 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.0615 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -1.4034 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -1.8490 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -1.1270 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 0.2283 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 -1.5253 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 1.1852 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6230 -0.5684 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 0.7868 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 1.0090 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 3.0644 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 1.5094 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 2.4507 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 3.6566 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 2.1504 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 3.3594 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 4.3108 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 2.7440 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 4.3906 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 4.8629 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 2.0069 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 1.7206 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -3.0001 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -1.4879 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -1.9980 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -0.8338 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9448 0.6882 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 1.1717 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 2.1283 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 -2.4080 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 -1.2522 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 0.5653 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -2.5796 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 2.2402 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4909 -0.8786 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 1.5317 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 42 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 57397507 > 0.8 > 2 40 11 50 16 8 47 52 62 63 43 57 1 23 19 67 51 37 45 56 49 4 58 29 30 65 54 31 44 53 24 20 7 35 64 48 61 36 60 59 42 41 32 27 55 39 22 25 18 34 28 38 13 15 66 46 21 3 5 10 9 6 33 14 17 12 26 > 38 1 -0.17 11 -0.07 12 0.17 13 0.14 14 -0.18 15 0.05 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 4 -0.57 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 > 6.2 > 9 1 1 acceptor 1 2 cation 1 2 donor 3 3 4 13 cation 5 3 4 11 12 13 rings 6 15 19 20 22 23 24 rings 6 25 26 27 28 29 30 rings 6 3 13 14 16 17 18 rings 6 5 6 7 8 9 10 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BD10300000002 > 83.9036 > 45.788 > 10006869 2 18193826051472710703 10290309 65 18263355906749120831 10688039 33 18113618971665238837 10838868 160 17985533693357287992 10906281 52 18335715961353392294 10939801 23 18340771528634275368 10940486 97 18057037123973898751 11421498 54 12396839109270085591 11578080 2 17416100984442986856 11646440 116 18410300228536920603 12107698 1 18337955692746715475 12166972 35 17749115503827315887 12236239 1 18201154438322400630 12293681 4 18260274048818199211 12422481 6 18270965631166838995 12788726 201 18335691707445887674 13004483 165 18411130342741640296 14028597 1 17531232934230748032 14394314 77 18412831274440711289 14464042 87 18412268328438560128 14790565 3 17615692177464405148 14849402 71 18189622815872161845 15131766 46 15336838769198442184 15238133 3 18261121784909432719 15276724 80 18410851049745687068 15849732 13 18202285831217692751 1601671 61 18272652350612781735 16087824 20 18339081485142732017 16110190 28 18411982481343332741 18336668 15 18333453162175967517 18769570 83 18409732850630530779 21033648 29 17632002156603519747 21133410 38 17412750506922311945 21298829 104 18059300834575882177 21304303 64 18187363298160306452 21641784 216 18187375320206467212 21792964 463 17822592529223865476 24771293 8 18125991901263109144 24893992 56 18186805778153030923 350125 39 18411978075329716904 4144715 1 18336841809926680771 469060 322 16878512202444250693 550186 7 15194736588574577409 6009941 240 17458624489246510867 7226269 152 18408037390604562617 > 596.57 15.35 3.85 1.19 3.04 3.83 -0.2 -3.92 4.8 -1.28 -0.47 -0.58 0.16 -0.69 > 1311.413 > 321.7 > 2 5 10 $$$$