60477180 -OEChem-04242404393D 53 56 0 1 0 0 0 0 0999 V2000 -7.2793 1.8914 0.3822 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -2.4776 0.3675 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -1.5676 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7579 -1.5854 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -0.5525 -0.6228 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6785 0.4329 -0.2393 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 -1.0845 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 0.2681 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5563 -0.5957 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 0.9514 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 0.2097 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 1.7541 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5706 0.8949 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -0.3077 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -1.6566 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -1.2911 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 0.9227 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.0442 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 1.1697 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 0.1862 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.4262 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 0.1381 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 -0.1831 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -0.7098 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 1.1972 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 1.5126 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 2.0410 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1554 0.6601 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8552 -0.7480 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 1.0494 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 -1.4511 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -1.0164 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 1.6208 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1783 0.2346 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1904 0.9662 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 -0.4497 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4675 2.1756 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3336 2.6002 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 1.5167 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1387 0.1348 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -1.6867 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -1.5859 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -2.6197 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 1.6984 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.8552 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 2.1328 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.3422 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 -1.7846 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 2.2065 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 3.1146 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3159 -2.0715 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8878 0.7586 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2299 0.8426 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 3 21 2 0 0 0 0 4 29 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 60477180 > 0.8 > 2 54 76 40 96 52 78 94 26 9 64 39 62 18 99 65 48 49 71 72 28 3 67 20 32 68 44 50 81 98 46 91 73 69 6 45 56 38 7 87 47 85 22 53 60 70 90 10 14 92 58 51 93 97 25 100 61 59 75 36 5 95 43 57 83 35 55 19 66 27 29 13 34 41 31 8 24 21 17 82 80 1 79 37 74 77 84 63 89 11 86 33 42 23 4 88 30 12 16 15 > 32 1 -0.33 14 0.1 15 0.37 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.12 21 0.54 22 0.09 23 0.12 24 -0.15 25 0.1 26 -0.15 27 -0.15 28 0.29 29 0.57 3 -0.57 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.37 6 -0.55 7 -0.55 8 0.37 > 6.8 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 6 1 7 23 25 28 29 rings 6 14 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039ACEFC00000002 > 97.4801 > 45.69 > 10 15 18131066039359802014 10076449 9 17561083631801661715 10162869 55 18334291007120801911 10595046 47 18339365171646902115 106641 1 17775002414055001172 10666366 153 12829482619906039290 10883706 142 17489864939397473902 11181472 205 15625397701114797409 11315181 36 18060422400992169425 11719270 70 18334858312208536338 12082328 90 18202284672167184765 12236239 1 18342461404695882303 12516196 113 18201721738829324760 12838862 33 18335125505875077781 13422730 43 18409162225654993131 13835254 42 17987244339764894656 14040222 383 18337670918354374755 14118638 360 17917434185430602955 14251764 18 18187366536259659789 14251764 46 18260829306147180059 14461889 52 18411983572529296394 14849402 71 18336830909173349060 15131766 46 13914611660607462102 15183329 4 18040724640456302639 15419008 47 17489583454866251801 15461852 350 18201441410677148919 15510794 2 18131636659914012726 15728490 51 18273212032175186511 1577012 14 18336547115129485089 15840311 113 18113901594247699588 15849732 13 18060138738758760509 16120349 18 18040714814114922732 18335252 98 17989491822413182518 18365409 1 17488736917070367910 18681886 176 18411696608847651201 20105231 36 10591761013042947469 21130935 74 18200036131427016510 21150785 3 16200430269365584688 21267235 1 18411143559352970699 21792934 111 15719387352360559468 22224240 67 18260546727907336298 23035841 295 9223230736789268164 23559900 14 18412823616713930233 23576562 1 15625357135223312665 24771293 8 18335708221242277836 249057 3 16630521873078614301 28498 318 12685088177172008624 335352 9 18187091654838581150 335507 130 18272932765265112727 34797466 226 16486978406091814012 4073 2 18186811295757204682 44280117 145 17988640836007171647 5758199 1 18410013234606537314 59682541 35 18343015623165433544 67123 10 18341895208000308309 99344 41 18334857199869704035 > 566.7 29.61 1.89 1.02 6.82 0.05 0.07 -5.05 3.14 0.74 0 -1.92 0 -0.1 > 1208.916 > 318.3 > 2 5 10 $$$$