4110915 -OEChem-04192411313D 57 61 0 0 0 0 0 0 0999 V2000 -4.9021 0.5003 1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 1.7847 0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 0.4094 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 0.0854 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 0.6146 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 2.0872 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 1.4552 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 0.8683 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 0.2181 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 1.4050 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 -0.3746 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 2.3834 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 -0.3285 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 -1.2519 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 1.9253 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -0.2341 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 3.7563 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1047 -1.1144 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 -2.0378 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 2.8751 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1915 -1.9689 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -1.6357 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 4.6836 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 4.2422 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -2.0543 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -2.5892 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 1.8244 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -3.4123 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -3.9472 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -4.3588 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -5.8107 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 2.3745 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 2.9421 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 2.3046 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 1.2773 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 0.0586 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 1.1525 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.0192 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -0.6620 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -1.3445 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 4.1311 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 -1.0669 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -2.7057 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 2.5556 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0768 -2.5815 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 5.7449 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 4.9594 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -1.3427 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -2.3006 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 2.3503 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 2.3642 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4714 1.8020 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 -3.7209 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 -4.6750 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 -6.1193 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -6.0294 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -6.4192 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 4110915 > 0.8 > 1 36 20 35 15 24 19 6 32 23 34 28 11 3 16 14 5 33 29 30 8 26 10 17 21 31 9 12 25 27 13 7 22 18 4 2 > 41 1 -0.36 10 0.41 11 0.1 13 0.08 14 -0.15 15 0.31 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.84 30 -0.14 31 0.14 4 -0.62 40 0.15 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 -0.62 53 0.15 54 0.15 6 0.37 7 0.37 8 0.37 9 0.37 > 5.2 > 9 1 1 acceptor 1 3 cation 3 2 4 10 cation 3 4 5 16 cation 6 11 13 14 18 19 21 rings 6 12 15 17 20 23 24 rings 6 2 3 6 7 8 9 rings 6 22 25 26 28 29 30 rings 6 4 5 10 12 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003EBA4300000001 > 137.8735 > 45.851 > 10319688 140 18409163337577152174 10411042 1 18193276282964318602 10595046 47 18270121348435189353 10622 236 18130487701013989119 10693767 8 18201170901421826052 11014199 57 18123187897055517750 11135926 11 18265607861091107015 11181472 205 18411134758944213717 11227688 84 18193852440137360614 11488393 25 18261660537138388124 11719270 70 18265884938448977064 11763715 3 17976842899678289574 11991303 11 17610348512888805060 12107183 9 18126295142917857025 12218070 45 17772439409977035718 12236239 1 17773326827323643149 12788726 201 17417548998407315049 1361 2 18193274319589037021 13692114 37 17834945748113637594 13785724 45 18054239730026865934 138480 1 18337952282136123494 13911987 19 17973454492014176556 14659021 117 17328284867691565946 14675020 138 18055058020350255016 14790565 3 17977667842040784412 14844126 61 17254559293018191466 15250474 111 18200588207129698167 15361156 5 18115039489132756949 15400415 2 18049722124944088517 16993438 75 17396417681274414842 17138139 8 17269462524107245919 17492 89 18338794516232339119 17859628 70 18409449206442179822 18365409 1 17400927895271811838 18681886 176 15768663164197881929 19319366 153 18126840727722011676 20028762 73 18271804692141787150 20511986 3 17917144017941771213 20775438 99 17615355438837412829 20775530 9 18044376024231098302 21133410 32 16157418444335557914 21133410 52 18269534162219440806 21133410 58 18336816486963228679 21421861 104 18271823284501537585 21796203 349 18050320039988838298 23559900 14 18264756684499135949 23569914 152 17615367448403962919 463206 1 18262524671716360931 5309563 4 18265894653617644530 563151 97 18267595778125734121 56633871 153 18054791672411903395 6058803 2 18201167589680839185 613672 6 17904456551268166550 6695519 79 17836387195041413569 6700243 42 17267530305017194214 70251023 43 18335419032730526777 7970288 3 18194397784313317450 9555976 147 17632304415918207099 9777508 108 17259339393908056488 > 612.17 13.43 7.06 1.19 19.5 3.89 0.04 6.76 0.62 -15.11 -0.37 1.79 -0.06 -2.68 > 1349.934 > 326.9 > 2 5 10 $$$$