40990888 -OEChem-04262400123D 55 58 0 0 0 0 0 0 0999 V2000 0.7655 -2.2325 -1.4936 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 0.7534 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -1.0788 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -1.7939 -2.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 3.8606 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 4.2899 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 -1.7946 0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -0.3444 -1.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 0.7845 -0.6601 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -2.1991 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 0.5086 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 -0.4796 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -1.1516 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -1.2056 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -0.1245 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 -2.8896 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -3.5732 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6711 0.6159 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -4.0101 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9418 1.3815 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -0.0431 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.4162 -1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2018 0.2820 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6765 1.5485 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 0.3063 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 0.0450 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 -0.4838 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1964 -0.6508 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 1.6168 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 1.3556 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8427 2.1417 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0030 2.3921 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5492 0.0810 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 3.5078 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 1.5163 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 0.5541 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -0.4461 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 -2.7948 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -4.1988 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -5.0298 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4701 2.4045 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 1.6118 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -0.0874 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -0.5510 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 -1.2469 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3834 -1.5130 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 2.2116 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9615 1.7243 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8540 1.9240 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3448 2.8674 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6369 3.1895 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8062 0.9220 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3137 -0.0247 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5849 -0.8259 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4961 4.7834 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 34 1 0 0 0 0 5 55 1 0 0 0 0 6 34 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 21 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 25 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 3 0 0 0 13 15 1 0 0 0 0 14 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 23 28 1 0 0 0 0 23 33 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 26 30 2 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 34 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 40990888 > 1 > 2 9 94 73 56 42 106 95 119 81 63 72 117 112 46 39 100 82 1 116 53 21 114 103 98 74 65 35 28 79 102 38 86 110 99 118 66 55 108 19 57 80 61 41 104 13 68 67 105 54 107 40 83 8 3 75 120 10 7 62 90 121 97 70 76 85 89 17 48 32 93 6 92 36 78 88 52 33 22 115 26 87 96 47 44 4 101 37 69 60 84 14 18 77 24 16 5 50 34 64 91 58 113 111 15 30 45 20 59 25 49 109 71 12 31 27 51 43 29 11 23 > 47 1 -0.24 10 -0.2 11 0.36 12 -0.02 13 0.12 14 -0.11 15 0.62 16 -0.3 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.14 21 0.57 22 0.77 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.09 32 0.14 33 0.14 34 0.63 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 55 0.5 6 -0.57 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 34 anion 5 1 8 13 15 22 rings 5 7 10 16 17 19 rings 6 12 25 26 29 30 31 rings 6 18 20 23 24 27 28 rings > 34 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 027178A800000002 > 104.9178 > 55.88 > 10 15 18273215271271552255 10391435 84 17676490584203639923 10673678 19 18413111671311148942 10816530 90 17346878970420932248 10842051 180 17561362856099653425 10906281 52 17775014457876814507 11475781 23 14404889293757920542 11578821 258 18413389809748319161 11828042 291 9366509102971904809 11966995 178 18411429405562299860 12522641 24 18261392192087951762 12539765 74 17988932137294588599 13383668 362 17532670120941049737 13726171 33 17774156958865728278 14347424 109 18335419011250831179 14537116 161 16845291639933136192 14565420 104 18333729139636613970 14849402 71 18343021134041666521 15131766 46 18269828882194186460 15152005 77 11820089211495794768 15183329 4 11096167444157489599 15392192 104 17459204008672083391 15419008 91 17603574202627500653 1577012 14 17917985084254528663 15840311 113 18410576167000281700 16992779 147 18408879664336594320 19301676 85 10663555828097369724 19302320 297 18261104219543478096 19304671 126 17846224423266652908 19309040 13 18200308957273069134 19319366 153 18341321237277636010 1979834 28 17967811665854911076 20505436 4 18272649095597570094 20771845 140 14634868634786348873 20771845 171 17632301124918580671 21130935 74 18260834761642512875 21344244 78 16660368069006657255 23522609 53 18060138760602692861 397830 11 18113616772916153239 406291 66 11025783298053418528 4073 2 18260832639580437651 4093350 32 18333449833159211650 4112364 45 18412542107139682500 4169191 19 18202004318266881769 4340502 62 17967813838417785602 4403749 210 18342175609889972543 444735 82 18408325479763064901 4760202 70 18268702991373177351 49967989 163 14978802508771242549 5109719 28 18271817834414898725 54076057 255 17418375822186921776 68570916 9 18410569613434523799 > 659.26 27.89 4.21 1.55 52.97 1.4 0.7 20.11 -12.04 -12.77 -0.18 0.68 -0.58 -0.4 > 1431.435 > 362.1 > 2 5 10 $$$$