60190092 -OEChem-04162404583D 70 75 0 1 0 0 0 0 0999 V2000 6.7174 -1.0540 -1.4998 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 1.2363 3.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 -3.0570 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.4361 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -1.5743 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 -0.8683 0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 2.6321 0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -0.7662 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -1.5880 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -1.2462 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -1.3054 1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.7624 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 1.3015 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.5978 0.7545 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5370 1.7850 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -2.7551 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.9557 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -1.8421 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -1.3504 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 1.0715 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 -1.1649 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8849 -2.3870 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 1.8705 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 3.5676 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 -2.4189 -2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 -2.6971 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 -2.6445 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 4.1936 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 3.1029 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 4.2464 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -1.8848 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -3.3024 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -1.7829 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -3.2006 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.4407 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 6.5711 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -1.0995 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -2.5834 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -2.1192 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 -0.4971 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -2.3979 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -0.9233 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 0.8045 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -2.9414 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 -3.6452 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 -0.4325 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 0.3541 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.0378 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -1.0256 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 -0.2852 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7397 -1.9794 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6068 -3.3112 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 0.9995 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -2.2714 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 -3.2494 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6538 -3.7259 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1101 -2.0247 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 4.2846 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 3.0420 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 4.0813 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 5.0543 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 3.1584 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 1.5411 3.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 -1.3675 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -3.8956 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -3.7123 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 -2.3611 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 7.4275 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 6.8082 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 6.4537 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 63 1 0 0 0 0 3 18 2 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 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 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 2 0 0 0 0 23 53 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60190092 > 1 > 1 84 74 14 29 46 51 9 40 76 82 15 83 55 68 4 86 80 36 45 79 7 30 81 61 69 52 23 44 8 28 18 35 22 38 77 32 12 5 73 56 47 19 75 63 88 58 85 39 13 17 78 59 70 49 20 62 67 71 6 37 11 90 53 26 25 48 43 21 54 34 16 66 24 57 87 10 41 42 2 72 89 27 64 31 50 60 3 33 65 > 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.57 19 0.06 2 -0.68 20 0.28 23 -0.15 24 0.26 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 0.28 4 -0.36 5 -0.69 53 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.16 9 0.21 > 8.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 19 21 22 25 26 rings 5 7 12 13 15 17 rings 6 15 17 23 28 29 30 rings 6 27 31 32 33 34 35 rings 6 6 8 11 12 13 14 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966D8C00000001 > 112.6077 > 61.082 > 10622 236 18272928362628482079 10675989 125 18050569843729034268 10940486 97 18272090440379088657 11135926 11 18049726514452834241 11488393 25 18192713564791126571 11763715 3 18265910064034169446 13009979 54 17988926682596178635 13540713 5 18129678503457632281 13757389 114 17980202984915295525 13782708 43 17845924131605851314 14068700 675 18201992231817596931 14508225 48 18409720747281036079 14556957 393 18261965067367857814 14790565 3 17112139543209305568 15021287 119 18340218410303990011 15198563 99 18267018358605984014 15439362 3 18192145125921917093 15664458 79 18052812844193466381 15876981 60 18263087617500649294 15968369 26 17899700356472160856 16664035 7 18338219477006140290 16992727 255 17826501172785246037 17627616 140 17836082651526823590 17686467 74 18343291583948195802 17852330 134 18337934758996689037 2132832 1 18272934933796543635 21344244 246 18195241345917359382 21927370 108 18337963298300736747 23559900 14 18263922296834007891 24771293 8 18343582958876472034 25147074 1 18058746787682989779 255183 313 17838908027533020601 3380486 145 18121797035883277169 3504750 166 17686042913239784162 3882209 13 18264186098473475552 4015057 19 18260272961922525898 4280585 95 18338505353164078323 45266715 3 17980205506620261620 46194498 28 18047163493141375439 469060 322 18270684164490640159 5171179 24 18336255799686984221 57527293 21 18056488248976569546 5969126 39 18341321198290543070 6608658 132 18338245856183842390 6669772 16 17907302409340752876 6700243 42 17843426006827131342 > 701.04 13.13 7.58 1.72 5.67 13.97 0.24 -19.82 -4.65 5.28 -2.49 -1.95 -0.59 -3.42 > 1538.549 > 385 > 2 5 10 $$$$