4289213 -OEChem-05032423273D 43 45 0 0 0 0 0 0 0999 V2000 2.9108 0.8698 -1.9150 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -1.7679 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 -2.6571 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 0.0230 0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 0.4797 0.5147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 -1.7622 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 0.2433 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 0.2900 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -0.7790 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 -0.2212 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 0.4373 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -1.1099 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.5749 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -0.3629 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 0.8063 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 1.0011 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 1.3235 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 -1.6593 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4928 1.0906 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0647 -0.0610 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -0.3591 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 1.9716 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 0.8063 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 1.9721 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 -0.5762 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6935 1.1695 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 -0.6330 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 1.1355 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -2.0656 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 1.4378 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 1.7110 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 2.2674 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -2.7045 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 2.0895 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9657 1.0137 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5555 1.0047 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 -0.2855 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1118 0.8691 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7969 -0.8772 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -1.2603 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 2.8952 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 0.8021 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 2.8814 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 4289213 > 0.8 > 3 25 7 27 22 11 29 2 13 21 24 17 10 16 6 26 14 28 18 30 20 8 12 5 15 4 23 1 19 9 > 33 1 -0.2 10 0.09 11 0.1 12 -0.15 13 0.54 14 0.09 15 0.1 16 -0.15 17 -0.15 18 0.54 19 0.27 2 -0.57 20 0.27 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 -0.55 7 0.27 8 0.3 9 0.12 > 5.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 14 15 21 22 23 24 rings 6 9 10 11 12 16 17 rings 7 1 6 9 11 14 15 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 004172BD00000003 > 83.9547 > 40.609 > 10 15 17968095356285951865 10165383 225 18411982495119868900 10498660 4 14333124213400307650 10591671 39 14836124381854227361 10670039 82 14189309157391346034 11408170 132 12247129546619864859 11719270 70 17967816046431766083 11796584 16 14129353883039069817 12236239 1 18272653425045520423 125118 31 18343024346582141497 12516196 113 18413671310182629001 12596602 18 18060139821660276539 12616971 3 17168143489822883559 12730499 353 12751241402200686253 13533116 47 18340210691393177082 13540713 4 17971741187031200060 13685833 64 12901539152992099152 13782708 43 15213594446263786321 14170010 4 18333734619951365501 14347332 77 8213876863710283259 14347424 109 16877940568288957412 14528608 73 12823301190745134952 15142383 8 16298379167572451797 15183329 4 16370727002969002949 15475509 35 16951114077099169882 1813 80 16443350866500398814 1979834 28 18334862701506487166 20157964 124 18341895186093149978 20511986 3 18340476829590241655 20567600 234 18342452660063541305 21130935 74 18411705362007461363 21150785 3 14620794929211360849 21344244 181 8646771122700404361 21360443 126 15267052658640946765 21792934 111 18188205404188075365 21859007 373 17313369090575422093 22149856 69 18337409153863176449 22182313 1 17896025573462907750 22224240 67 18411131463422227514 23081809 10 12829499155830678979 23424782 7 13038895664978355037 23559900 14 18114195124754602214 3004659 81 16950575371370827630 3472631 163 17489305343122713112 34797466 226 16774085080885133125 4072396 5 18187366544823097461 4340502 62 18410011039509081254 465052 167 16153708726214323952 5104073 3 18189612744268863377 8988823 20 18411698798637692604 > 471.08 19.03 1.88 1.4 37.54 0.56 0.01 -4.71 7.18 -2.78 -0.02 -1.01 -0.53 -0.09 > 997.518 > 264 > 2 5 10 $$$$