56589109 -OEChem-03292403373D 65 68 0 1 0 0 0 0 0999 V2000 -4.2608 -0.5771 2.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 1.9391 -0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 3.1854 0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.2641 -0.4359 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9005 1.4060 0.7318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -0.9626 0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3342 -1.0462 -0.7024 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3882 0.3369 -0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8911 0.1120 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -2.0626 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -3.4216 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -1.2739 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 -1.4201 1.5318 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7650 -3.7755 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -2.5839 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -0.1991 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 -2.8615 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -2.7931 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 1.5603 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 2.2579 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -0.4167 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -1.7128 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 0.7089 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 1.3010 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 1.2004 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3915 2.7535 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 2.3847 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 0.8011 2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 2.2842 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.2630 -2.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 2.8764 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 -0.7784 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -0.7724 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 0.6417 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -0.1149 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 1.0481 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -2.9975 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -1.7615 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -3.2185 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -4.2948 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -1.3606 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -4.1832 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -4.5559 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 0.8223 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6866 -3.0335 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 -3.1012 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -3.5784 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -3.8034 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 0.6278 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 2.1991 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 2.0797 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -0.8612 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -1.9003 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 0.7516 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 2.6830 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 3.7955 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 2.8586 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 0.8785 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 -0.2388 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 1.3845 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 2.6671 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 2.3099 -3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0444 1.2157 -2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5232 2.8639 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 3.7202 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 56589109 > 1 > 4 21 13 29 14 27 22 15 24 11 9 18 19 25 17 30 16 8 10 28 26 2 23 3 12 5 1 6 7 20 > 33 1 -0.68 10 0.27 11 0.27 12 -0.14 13 0.28 14 0.14 15 -0.14 16 -0.15 18 -0.15 19 0.3 2 -0.43 20 0.78 22 -0.15 24 -0.14 25 -0.15 26 0.28 27 -0.15 28 0.14 29 -0.15 3 -0.57 31 -0.15 4 -0.81 44 0.15 48 0.15 5 -0.66 52 0.4 53 0.15 54 0.15 57 0.15 61 0.15 65 0.15 7 0.41 8 0.3 > 7.2 > 8 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 cation 6 12 15 16 18 21 22 rings 6 23 24 25 27 29 31 rings 6 4 6 7 8 9 10 rings 6 4 7 11 12 14 15 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 035F7B3500000004 > 91.8915 > 40.64 > 10258939 38 18114190778310853307 10290309 65 18343030998980203894 10498660 4 18273499000795058592 10622 236 12470365741227622033 10670039 82 18198631119571418108 10764073 3 8862382106929243543 10904742 38 17823407211526643013 10937287 8 18413670201717232398 11135609 187 18341039723920656253 12107183 9 18338220584986519898 12390115 104 18129400309324134898 12403259 118 17895475933513084956 12403259 415 18340217340339947158 12422481 6 17603866689478384556 12596602 18 17460027594906296082 12788726 201 18049430737198800034 12978246 48 18339084920620300544 13140716 1 18338239250112820298 13540713 4 18336281041510612551 13617811 41 18195800989183565605 13878862 14 18191004730453303188 13965767 371 18260535737518730980 14040221 97 18262813946733131973 14251764 30 11455304260233436453 14251764 75 18200325324512706121 14790565 3 18339651165229849636 14848178 96 18342457002565549752 15082195 135 18199453390670159311 15575132 122 18338801224765215341 21033648 144 18334859364280124661 21033648 29 18273213131882155624 21792965 68 17984116422795075264 23559900 14 18195812864631593106 2747138 104 18046082702437298378 2838139 119 18118677717607146949 3459 39 18200865271317057144 376196 1 18265052431947810599 4015057 19 18199180681774154777 4371632 12 17272824710574822841 437795 96 18187640310455890365 469060 322 18193577767844930731 508706 21 17986388013194684706 5104073 3 18334016073258230234 5252454 2 18059583520047353586 550186 72 18340492282840335481 6086070 43 17703214201014789984 6609424 69 13950372773714972937 6697151 62 17831288407173021735 7808743 9 18198064888305076666 > 610.4 14.31 4.68 1.96 5.94 1.28 -0.26 -15.73 1.53 -1.89 1.08 -2.06 -1.02 2.44 > 1304.655 > 338.1 > 2 5 10 $$$$