60192401 -OEChem-04232406553D 75 80 0 1 0 0 0 0 0999 V2000 3.9247 2.0123 1.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 0.0061 -3.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 3.4520 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -5.8527 0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6782 1.9331 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 1.3407 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 1.1577 -1.0419 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0894 -2.5136 -0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 0.6811 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 1.2918 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 0.9240 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 1.5052 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 -0.8159 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -1.1690 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -0.2680 -1.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0314 -1.9669 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 1.6757 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -3.0262 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 1.5746 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -0.4811 -2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 1.5954 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -2.2422 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -3.3023 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 1.1781 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 2.9183 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -4.3406 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 1.6706 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -3.5525 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -4.5846 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 2.3399 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 3.9663 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 0.6710 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 2.7584 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 0.7593 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 2.8468 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 1.8472 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -6.8663 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3070 0.8764 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 2.2872 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 0.6499 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 0.0417 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 1.7316 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 2.5805 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 1.3617 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 -0.5298 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.5736 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 0.9172 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -1.5442 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 0.0209 -3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 0.8087 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -1.4563 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.7393 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -2.6885 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -4.0862 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3393 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 0.8317 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 2.7212 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 3.3193 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -5.1051 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -3.7582 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7893 2.0304 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 2.6592 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 4.3149 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 4.8381 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 -0.1438 -3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 -0.1805 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 3.5431 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -0.0513 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1967 3.6963 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -7.8090 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -6.9994 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -6.6846 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2084 -0.0823 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9471 0.8270 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3764 1.1071 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 1 0 0 0 0 2 65 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 37 1 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 28 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 30 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 31 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > 60192401 > 1 > 1 24 34 27 30 25 19 11 9 31 22 26 13 6 16 21 12 33 28 37 38 14 23 3 32 35 10 15 29 5 8 2 36 18 20 17 4 7 > 43 1 -0.57 10 0.22 11 0.22 12 0.27 13 -0.16 14 -0.33 15 0.45 17 0.57 18 -0.15 19 0.41 2 -0.68 20 0.28 21 0.06 22 -0.15 23 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.56 30 0.28 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.28 38 0.28 4 -0.36 5 -0.36 51 0.15 59 0.15 6 -0.51 60 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 8 0.05 9 0.16 > 9.4 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 4 6 9 10 11 rings 5 8 13 14 16 18 rings 6 16 18 22 26 28 29 rings 6 27 32 33 34 35 36 rings 6 3 21 24 25 30 31 rings 6 7 9 12 13 14 15 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396769100000001 > 119.7625 > 71.229 > 10169797 241 18122372120022006603 10190206 1 18127680729157634421 11007060 377 18057324100566234720 11136131 41 18334290946807488003 11297750 10 17464821169029369709 11443803 9 17489294300360972829 11445158 3 17981030930366656287 12788726 201 17688042215687205060 12977781 61 17752234771466595347 13140716 1 18409446968854487094 13540713 5 18058145273165483479 14565420 104 18411143515005586080 14790565 3 18409449228222958444 14955137 171 17764873493992211575 15064981 194 17756994772157545028 15684973 49 17983301709746220284 15927050 60 18413952792990106551 16090146 7 18190731136398351447 16114785 44 18124881410770418906 17913733 40 18408606937570189449 18393751 57 18335142033126251061 19315958 150 18335709291897098369 19319366 153 18342176644027284396 20505436 4 18059856168897516837 21033648 29 18270392923238509552 21120745 212 17254010056758312972 21756936 100 18200591509463644141 21796203 349 17764611822988507099 22224240 67 18412548730022132497 23559900 14 17753062600991325501 249999 5 18339083666104416466 283562 15 18194671799110780671 3178227 256 18337391518506029818 32027 91 17828203186952055235 3411729 13 18340210699940751329 4403749 210 18263927824689045905 4516262 110 18412252931171344877 469060 322 18262507196227364653 563151 40 18341899639958268774 563151 74 18410582756160550217 563151 97 18338789109242878407 57527295 17 17560228254325013060 59755656 520 18411698833087088900 6523845 18 18189069645996773372 6673363 416 17403186894496781342 6679774 75 17894640240837489594 6691757 9 18120628449241082632 6697151 62 17468736517282989111 6703917 75 18265916768441551804 9555976 147 17689403386284234528 9896288 288 18194969758172265515 > 737.73 16.23 7.42 1.7 10.57 15.37 -0.95 -25.15 8.45 -9.03 2.35 1.74 -0.21 -1.61 > 1607.828 > 402.7 > 2 5 10 $$$$