5892137 -OEChem-04232414403D 49 53 0 1 0 0 0 0 0999 V2000 -1.2570 6.2430 -0.0442 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 0.1030 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.8670 0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -0.6775 0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 0.1034 -0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 0.1708 0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -1.1346 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5238 -1.4612 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 -0.9160 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3207 0.3427 -1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -0.9911 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -1.5534 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -0.1673 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 -2.1191 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -1.0611 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.1729 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 0.6903 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -2.0884 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -1.6478 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -3.4375 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 2.1220 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 -1.2540 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 -3.6462 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7749 -2.5690 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 2.8616 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 2.7893 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 4.2507 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 4.1783 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 4.9090 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -1.8939 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 -2.5297 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -0.9223 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2061 -0.7241 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -1.6188 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7563 1.1939 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2302 0.6037 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -0.1633 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -1.9105 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 0.3029 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 1.0304 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -3.1603 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -4.2880 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 -0.4155 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -4.6606 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8290 -2.7525 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 2.3648 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 2.2355 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 4.8200 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 4.6912 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 19 2 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 5892137 > 0.8 > 1 39 43 13 19 26 42 32 28 21 30 27 36 41 33 9 40 34 5 35 23 38 46 20 7 10 4 37 16 8 14 6 15 24 45 22 12 2 17 29 11 44 3 31 18 25 > 35 1 -0.19 10 0.28 11 0.3 13 -0.15 15 -0.15 16 0.4 17 0.31 18 -0.15 19 0.54 2 -0.56 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.57 39 0.37 4 -0.73 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 6 -0.62 7 0.28 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 5 2 7 8 9 10 rings 5 5 12 13 14 15 rings 6 14 15 20 22 23 24 rings 6 21 25 26 27 28 29 rings 6 6 12 13 16 17 18 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0059E82900000001 > 66.5406 > 56.009 > 102385 1 17979633429450346655 10411042 1 18339357578097750203 10595046 47 18408326563028318110 10670039 82 18409170974946596886 10937287 8 17618783557331527408 10940486 97 18201718522463550103 11056379 131 18339643322123987094 11059845 2 17544161932949013442 11315621 246 18342745083249558214 11331351 85 17917433172414562947 12166972 35 17894912987733363926 12342043 65 17775287162609623090 12788726 201 18261663775459535427 131258 43 17985276406733625340 13540713 5 17898564286009487050 13617811 41 18413109485031033646 13673619 4 17775287188131487786 13757389 114 18270121210922376445 13782708 43 17489586766750311886 138480 1 15170224845507873337 14068700 675 18334857242745472596 14114211 80 17692541009690380536 14294032 229 18195817275473277192 14347332 77 18410853231763393338 14556957 393 18260839202052634836 14955137 171 18268710696127715707 15198563 99 18411982433951467725 15439362 3 17761208113541788837 15705408 1 17976524332999696055 15876981 60 18335428966826508581 16087824 20 18338795595371891397 16992828 155 17461727195265751932 16994733 274 15141225617109699631 18681886 176 18267579289819955970 21033650 10 18120118125506127606 21049683 271 18042689575621108287 21120745 212 18411707573134760401 21267235 1 18338799039514111427 21304303 172 18202004322566708201 21641784 216 18334583421279079604 21796203 349 17974882693573807243 22122407 14 15140976045382256790 22907989 373 18192414295421828981 2297311 6 18343022202876495602 23558518 356 17973438797966053267 23559900 14 18122050173420629739 23576562 1 18195229243744271751 23929065 36 18266999710195477736 24771750 20 17253715391509963332 249057 25 17895195460107824650 255183 451 18124591148955778799 283562 15 18335136449510205754 335352 9 18410567406480768943 4353968 344 18411983521601748678 497634 4 17917720071729331410 6058803 2 17971182626545606370 6371009 1 18113901585667963388 6677587 24 15366654972600496149 6700243 42 17986138278284820222 7399639 24 18130491021017920618 7808743 9 18121502354489149912 9962374 69 18054787554129773191 > 562.85 13.58 6.7 1.12 22.33 13.15 -0.02 -15.84 -5.28 -7.55 0.09 0.89 0.43 -1.21 > 1258.414 > 301 > 2 5 10 $$$$