67058141 -OEChem-05052415573D 44 46 0 1 0 0 0 0 0999 V2000 4.1075 1.4915 -0.1689 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 1.0728 -0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 0.1621 0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7411 -2.9099 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2396 -0.7027 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 -1.0670 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 -0.0240 0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9804 0.0256 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 -1.3411 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 -0.1381 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 0.2351 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 0.1178 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -0.0919 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 0.2813 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 2.2734 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -1.5896 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 -0.0137 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 0.0009 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.6647 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -0.7023 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 3.3971 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 1.1882 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 -1.5741 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9649 0.3038 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 -1.0598 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 0.0598 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 -2.1816 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 -1.3427 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -0.2943 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 0.3651 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -0.2222 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 0.4449 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 2.1654 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 2.5298 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.7855 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.9895 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 4.3410 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 3.1716 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 3.5218 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 2.2517 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -2.6412 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9583 0.6884 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6353 -1.7326 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6838 -3.0608 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 67058141 > 1 > 1 93 5 115 16 78 131 128 11 120 71 7 54 72 12 101 85 111 97 122 22 20 132 100 103 88 29 104 98 87 125 66 55 70 107 23 112 133 86 47 110 27 84 44 53 108 124 95 130 6 15 73 74 4 69 117 105 77 63 28 121 9 43 34 14 94 118 21 26 50 49 113 52 31 35 76 19 80 37 36 127 61 102 2 126 67 99 13 3 51 39 75 83 30 57 41 58 45 60 109 79 8 64 106 18 65 25 46 129 48 24 62 32 38 82 10 114 42 33 17 59 56 40 90 91 89 123 96 81 92 68 116 119 > 33 1 -0.08 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.28 16 0.66 17 0.46 18 0.2 19 0.04 2 -0.56 20 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 -0.57 7 0.42 8 -0.14 9 0.06 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 16 anion 5 1 6 18 19 20 rings 6 19 20 22 23 24 25 rings 6 8 10 11 12 13 14 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03FF39DD00000001 > 60.0222 > 45.803 > 100830 39 18337952286236789085 10299344 5 18272934946502227022 106641 1 18131629011679480210 11315181 36 17240208758972449081 11719270 70 18060419093498476286 12082328 90 18411979144248630949 12091667 2 18259707791850346193 12166972 35 18410858801850835528 12236239 1 18201720643986859802 12516196 113 18411418415162839260 12596602 18 18342739602955606546 13668630 136 18342178847936383614 13885169 127 18408322168405933589 13914758 101 18333732377857286696 14251764 18 17846500356853908158 14933364 13 18411699876822092460 15142383 8 11818986401558915674 15183329 4 16226047786559815746 15419008 91 18200295664101731368 15461852 350 18410581682445002468 15716309 27 18202002148495955567 15876981 60 18333455335635427509 17093844 174 18335419041510631481 17844677 252 18410580599712778173 19489759 90 18260832596572326121 20511986 3 17988630888324811046 21033648 29 18334282177164419736 21130935 74 18408884002116738258 21150785 3 18113335340356437074 21267235 1 17418383506215573512 21315763 129 18409168822282174229 21315763 28 18409448098551646540 21756936 100 17531252708798638225 21792961 116 17989204811750933425 23081809 10 17822018605295984964 23198884 109 18186239533036631337 23536379 177 18409730642785277312 23559900 14 16630230494202491474 23569943 247 17242721001461459274 23576562 1 13335314151092805615 249057 25 18041572411509317837 34797466 226 15051739724890543736 4073 2 18113904909587847186 4098825 35 18410855460181396769 4325135 7 18343302595336526222 4339292 15 17988350573269417407 5283156 175 18273218603174416779 5385378 56 16733545992922215512 59682541 35 16271924956110042694 59755656 215 16298099874703118530 6376802 90 18268999679028558943 > 489.88 24.59 2.19 0.98 15.16 0.86 0.23 -4.42 -0.41 -4.79 -0.38 -0.45 0.11 0.57 > 1034.602 > 276.2 > 2 5 10 $$$$