54892 -OEChem-05241320023D 62 64 0 1 0 0 0 0 0999 V2000 -2.1460 -2.9910 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -0.3780 -1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 0.3849 -2.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -2.8110 0.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -2.2667 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -0.9075 -0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -2.0767 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -1.0340 -0.5243 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5278 -0.5787 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 0.3666 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 0.7349 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 1.1696 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -1.6308 -1.3172 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6883 -1.9139 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -1.8356 -0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4237 -0.2623 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -0.3452 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 1.5078 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 2.3884 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -2.3708 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 -0.0014 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 2.7161 2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 3.1578 2.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -2.3134 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 1.4593 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 1.9153 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 2.3232 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 -3.3100 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 3.2665 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 3.6744 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 4.1460 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.1839 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 -2.0818 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -1.3260 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 -0.5196 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 0.1608 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 0.9704 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.5646 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -2.4390 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -3.0752 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 0.2396 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.0317 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 1.1715 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 2.7425 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -2.2145 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -2.0221 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -3.4542 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -0.6018 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -0.2863 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 3.3109 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 4.0987 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 0.1216 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 1.2385 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 1.9659 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -4.0964 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 -3.7692 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 3.6339 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 4.3596 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 5.1982 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 -2.5457 3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -1.7442 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -1.3791 3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 52 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 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 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 54892 > 1.2 > 3 12 16 10 5 33 13 28 41 37 20 40 34 31 26 43 39 2 9 21 35 36 11 18 27 29 17 4 7 19 14 23 38 15 24 8 30 25 22 42 32 1 6 44 > 40 1 -0.57 10 0.44 11 -0.14 12 -0.14 13 0.33 14 0.57 15 0.33 16 0.66 18 -0.15 19 -0.15 2 -0.65 21 0.14 22 -0.15 23 -0.15 24 0.66 25 -0.14 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.43 40 0.36 43 0.15 44 0.15 5 -0.57 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 7 -0.9 8 0.36 9 0.14 > 11.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 2 3 16 anion 6 11 12 18 19 22 23 rings 6 25 26 27 29 30 31 rings 6 6 8 9 10 11 12 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D66C00000003 > 75.1591 > 50.824 > 10615611 76 18412549790493348194 10670039 82 18130802186681821844 10871710 139 17917722318387720829 11049842 53 17702955716687396070 11070050 100 17533246204556321738 11763715 3 17267741728702974270 12549972 3 16444177621676546756 12788726 201 17918272078216754445 13583140 156 17677894522279840915 13590594 115 18044087952817142994 13911987 19 18201711904098055375 14556957 393 17916847064171997253 14739800 52 17987220292110382296 14840074 17 18189914165211249717 14849402 71 18260561009053247882 14910302 57 14979668936079846157 14950920 106 18114193990492625651 15297060 5 17130448829650685592 15575132 122 18201734980667360909 16067690 210 17773335618794878277 17980427 23 18198051496191242722 19319366 153 18265050409049388618 21033648 29 16515689926867079785 21864079 5 18201730509120569813 22122407 14 18115300064898994845 23559900 14 15719676454904255999 244849 19 16877665626125970825 24941158 1 17385437688092676680 38570 142 18118429399972815516 469060 322 17533503597456407047 474144 1 18411984646191791416 57307002 182 18335141972837824001 58083652 198 17896871068304672042 5895379 119 18059575729150641186 6086070 43 18189886518410917180 6371009 1 18201143374069135301 6608658 132 17774438416636241925 7288768 16 17972052580586654808 > 619.24 13.04 5.16 2.97 0.73 2.17 -0.44 6.39 -1.84 -7.12 -1.09 0.29 -0.33 -7.93 > 1305.099 > 344.9 > 2 5 10 $$$$