54331059 -OEChem-04252406453D 61 66 0 1 0 0 0 0 0999 V2000 3.2016 -1.0368 -0.3760 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 -1.7624 -0.9795 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 2.2922 -0.8344 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3680 1.4380 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 0.0855 0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 -0.1575 0.9335 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6432 2.0465 -0.8804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1855 3.2832 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 2.3557 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 0.8499 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 2.9920 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 1.0850 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 1.6854 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 0.0161 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.7311 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -0.0585 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 1.5147 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -0.8255 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 0.3626 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 -0.8343 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -1.2531 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1151 -0.3343 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 -2.0105 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 -1.2073 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 0.9853 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5127 0.7086 2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -1.8705 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 -3.3494 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 0.2683 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4118 -1.5135 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -3.2198 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0787 -3.9532 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1217 1.6319 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4969 -0.0342 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5646 -0.9110 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 1.7899 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 3.6070 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 4.1205 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 3.0917 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 2.8052 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 3.8272 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 2.9598 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.3586 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 0.7015 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -0.1097 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -0.8925 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 2.3972 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -1.5826 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 1.7758 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 0.4893 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 0.4507 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 0.6225 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 1.7485 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.3397 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -3.9214 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2429 0.9559 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 -2.1947 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 -3.7049 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 -5.0000 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4074 0.4207 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5288 -1.1310 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 33 1 0 0 0 0 4 33 2 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 20 2 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 3 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 3 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 23 28 2 0 0 0 0 24 30 2 0 0 0 0 25 33 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 35 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 54331059 > 0.8 > 1 3 6 7 4 5 2 8 > 45 1 -0.2 10 -0.14 11 0.14 12 0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.11 19 0.2 2 -0.08 20 0.33 21 0.1 22 0.33 23 0.1 24 0.04 25 0.26 26 0.51 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 0.91 34 -0.15 35 -0.15 4 -0.9 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 61 0.15 7 0.14 > 5.2 > 10 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 33 anion 5 1 5 19 21 23 rings 5 2 6 20 22 24 rings 6 21 23 27 28 31 32 rings 6 22 24 29 30 34 35 rings 6 7 8 10 11 13 15 rings 6 7 9 10 12 14 16 rings > 35 > 0 > 1 > 0 > 2 > 0 > 1 > 1 > 033D06B300000001 > 111.6441 > 50.959 > 10 15 13254795742079618767 10299344 5 18202565085849194571 10319688 67 14476954593578672399 10533779 47 18335714840878255139 10580692 12 18411981373737986681 10677351 14 18335143055644238500 10917259 128 16629696025063362505 10981352 41 18343582919705314638 11181472 205 18408893940433996061 11331351 85 18409446995146706221 117089 54 18339084761944082270 11828532 37 18041011682049116355 11963148 33 18336539534587021970 12089408 11 18060138743966318011 12144603 126 18130507530107204988 12522641 24 17917426592567552760 12522641 33 18335144245999038476 12592606 108 18411135870818393155 13008946 170 18125434456746436313 13248334 5 18193838369213199164 13811026 1 18260545606472323111 14118638 360 18187646886640935948 14216079 64 18409448063996976203 14251764 18 18202003252745350369 15131766 46 16340022238256699209 15198563 99 17095512951975394253 15328684 2 17489319537599373970 15347591 1 18267303136993338668 15392192 104 16558751234601162092 15911013 46 18341612671897839009 17492 89 18265894649944688782 18335252 98 18407758136601015892 18603816 31 17703495676477467255 19301679 30 18341895143549879756 19841028 212 18411980247808066242 20105231 36 17385446519110088899 20501277 279 18340764953693895800 20721686 56 18334298673933097035 21130935 74 18271525312434136874 22149856 69 18343581816093833704 23522609 53 18125753203333128368 23569917 315 18337394950692178259 23569943 247 18337953377554238611 24771750 20 17753058473475851844 249057 25 18059870484588588609 255183 451 18340496548238635702 3103668 31 17896029959073800053 335352 9 18188488086087266197 335507 130 18335416885648019860 3504750 166 18202279183362374285 4112364 45 14117502273157679786 439807 62 18335702719869004894 6691757 9 17131842014780470503 99344 41 18131633366492137911 9962374 69 18265325278556282653 > 706.28 30.7 3.64 1.09 31.6 1.04 0.18 16.12 1.64 -8.45 -1.07 1.43 -0.14 -0.89 > 1539.332 > 386.2 > 2 5 10 $$$$