22107 -OEChem-04192401123D 45 47 0 1 0 0 0 0 0999 V2000 0.8457 0.0663 1.6244 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 2.8742 -0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 0.6530 -0.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 0.9457 0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 1.1057 0.3804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9516 1.2449 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 0.9792 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.7173 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 1.6759 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.5865 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 -1.0900 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 0.6598 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -1.7359 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -2.4511 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 1.0600 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -0.1484 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -3.0830 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 -3.4403 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7682 0.6052 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6169 0.2761 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 0.6503 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 -0.5581 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 -0.1588 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 2.1079 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 2.0105 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 0.3424 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 2.0569 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 0.5053 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 -0.4821 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 1.1222 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -1.5133 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -2.7587 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 1.6909 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 -0.5097 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -3.8510 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -4.4879 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 0.9326 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3452 1.1238 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 -0.4719 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 0.7116 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 0.4168 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -0.8029 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 0.9610 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -1.1934 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 -0.4790 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 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 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 22107 > 0.8 > 1 2 6 14 11 12 13 9 10 8 16 15 3 5 4 7 > 32 1 -0.33 10 0.27 11 0.1 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.57 20 0.27 21 -0.15 22 -0.15 23 -0.15 3 -0.48 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.81 43 0.15 44 0.15 45 0.15 5 0.37 6 0.06 7 0.3 8 0.12 9 0.57 > 4.8 > 5 1 2 acceptor 1 4 cation 6 12 15 16 21 22 23 rings 6 8 11 13 14 17 18 rings 7 1 3 5 6 8 9 11 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000565B00000001 > 87.8458 > 25.381 > 10493431 412 18412261744364361099 1100329 8 18337670939966276057 11036077 3 18413112736326102679 11488393 25 18049445837908102395 11578080 2 17915177051742751688 12011746 2 18261107470374148437 12035758 1 18410019852845055769 12236239 1 16805323271588016460 12293681 4 17060345145169006337 12422481 6 18117543051144292226 12507560 18 17703793604328552609 12592029 89 18260552177730283250 12633257 1 18340471353533332800 12715332 25 18409168826587210156 12788726 201 18335154076578650196 12969540 114 18335404756406869653 13140716 1 18190460643690277024 13533116 47 17703795756856416278 13544592 145 18272376347877827230 14617045 38 18410582752024091622 14790565 3 18409453557149962797 14866123 147 18337952402127111491 14955137 171 18260559943337316985 15042514 8 18262238927393886499 15420108 30 18200311005956150565 15849732 13 18113340829282397997 1601671 61 18261111859472002849 17349148 13 11311780604521529874 19141452 34 18342457079711242558 192875 21 10159693629356508394 19591789 44 18194399992015320926 20028762 73 18270683190239900767 20197701 30 18343585127265445315 20261772 1 18260828210951761649 20600515 1 18342749541204552653 20642791 13 17980468276776682802 21033648 29 18341596106220320313 21781051 124 17969246506332213602 22182313 1 18116992187328925765 22224240 67 18412830183950560299 22956985 138 17389097845916205843 23402539 116 18341604953646240733 23419403 2 17554377649621999567 23536379 177 16486975081132927629 23557571 272 18196927980259917520 23558518 356 17829889085325832795 23559900 14 18272930557931620600 3178227 256 18335152998652193513 350125 39 18120089490336458410 3729539 64 18053959359331991494 38695281 34 17917713449011203903 404807 14 15117645331341147486 4340502 62 18202007611672977563 465052 167 17168158853031645185 5104073 3 18267853064521003712 5385378 56 18268159669124736923 58260988 647 17130728088192468750 59755656 215 18335983069432058199 59755656 520 18202279208778841087 7495541 125 13326276140058454093 9709674 26 18270113656164313686 > 461.35 11.5 2.78 1.32 0.32 2.49 -0.3 -4.05 -1.77 -1.49 0.39 -0.18 -0.17 0.07 > 965.152 > 261.2 > 2 5 10 $$$$