70206383 -OEChem-04192411473D 61 65 0 1 0 0 0 0 0999 V2000 3.8131 -1.5688 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -0.5759 2.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -0.4501 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4637 2.5753 -0.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 -1.9078 -2.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -1.2554 -1.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 2.1577 -0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1882 0.5614 -0.4514 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0713 1.4234 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1054 1.3599 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 0.2401 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3382 2.2531 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 -0.5539 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -0.8404 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -1.4019 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -0.9041 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -1.7352 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 -1.5818 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 -1.0781 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -0.7407 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.9390 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -0.3369 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 -0.0809 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 1.0017 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -1.7269 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 0.8483 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 -1.3992 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 0.7640 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9889 -1.2730 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9034 0.0731 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4981 2.2657 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4032 1.2630 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9901 3.5633 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6972 -0.3758 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 2.0795 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 0.8212 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0121 0.7854 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6351 1.6121 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 1.1670 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 -0.3387 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2628 3.1525 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2050 1.6730 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7809 3.2996 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 -1.5007 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -0.0150 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 0.1052 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -1.4442 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.1326 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 -0.3516 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 1.6711 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -1.9913 -3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 -2.3249 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6368 -2.1106 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 0.8514 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 1.4655 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 1.0106 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5943 -0.7340 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4677 1.3888 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5041 3.4041 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1607 4.2563 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6813 4.0366 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 43 1 0 0 0 0 5 18 1 0 0 0 0 5 25 2 0 0 0 0 6 21 2 0 0 0 0 6 25 1 0 0 0 0 7 24 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 70206383 > 1.2 > 1 85 140 42 141 80 128 112 60 40 113 117 76 121 123 4 152 91 126 134 3 146 137 96 122 110 145 9 51 87 61 102 154 71 103 95 98 83 156 142 8 5 133 89 108 46 132 14 155 90 109 63 2 107 148 66 151 69 94 131 16 32 56 6 118 149 65 12 59 26 79 100 70 143 15 55 116 54 64 105 99 139 22 111 135 73 97 62 20 88 53 29 125 31 86 36 150 50 11 81 114 115 93 28 72 47 129 101 127 147 25 92 75 24 124 67 41 13 27 38 21 138 119 136 23 78 68 48 159 33 57 158 30 35 84 157 104 19 10 153 44 45 120 34 106 7 17 58 37 144 18 43 52 49 74 130 39 77 82 > 36 1 -0.36 10 0.27 12 0.27 14 0.28 15 0.08 16 0.08 17 -0.15 18 0.31 2 -0.36 20 -0.15 21 0.39 22 0.08 24 0.31 25 0.47 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.17 30 -0.15 31 0.17 32 -0.15 33 0.14 4 -0.9 43 0.36 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.62 7 -0.62 > 9 > 11 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 acceptor 3 5 6 25 cation 5 4 8 9 10 12 rings 6 15 16 17 18 19 20 rings 6 22 23 24 26 27 29 rings 6 5 6 18 19 21 25 rings 6 7 23 24 30 31 32 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042F43AF00000001 > 114.5901 > 55.89 > 10 15 18410012139221338002 10429389 143 18409166572478745605 10533779 47 13262392233730940464 10625338 86 18335423444195027457 10816530 90 17775277297343577368 11135609 201 18040427781159938662 11135609 99 8790879684131748584 11386260 185 15697988661651123776 11456790 92 14562532881781595588 11578821 258 18335423477991069108 11607047 141 17605268472742052794 11621639 179 18270953562325425544 12098696 120 17988356057578469296 12236239 1 16950289456489988355 12522641 24 17749102246281840146 12838862 33 17418085526085875970 13540713 4 16270501153430496930 13668630 136 10159701279146800078 14251757 52 18334012783487120496 14415361 349 14045748132030087644 15131766 46 18337389474217427276 15183329 4 16559035987012783538 15347590 135 15357691977354827292 15350500 55 18409165493613597349 15664458 105 12973887001009328439 1577012 14 18273209825126771670 15840311 113 18334580110397371190 16728433 281 18127977412667353249 16994733 274 18333732433992301672 1754911 235 17847065488935611044 17686467 74 18114464552584787489 17899979 19 18343869921840926256 1818759 1 9007059071952517684 2026 5 10303819774110870268 20505436 4 18412821396111038398 20721686 146 18335983061005862349 20982279 24 10953733353763766528 21344244 246 12175636053122831108 21781055 127 16878238468159351462 21792934 111 14056719071193139822 23559900 14 18193567662642029151 23569943 247 13253697243805870910 23576562 1 17489016188406990536 24771293 8 17313107457646160887 249057 3 17060057086260573026 335352 9 16702304568072501874 3711267 37 18338248114883484956 4149490 64 9511166461305025596 4403749 210 18410858789203576871 44426701 291 10951183697820269085 44802255 64 18202003235687444215 4516262 110 18272653450920936390 4616759 239 16298394565125900657 484989 97 16558456604667878167 5104073 3 14418680403627331559 57527306 92 18260831509951134924 57527452 28 10807938163211973180 5758199 1 16950567679300814786 636775 72 18260548884240090029 9689198 14 18409452492540612758 9953998 17 17022904574856259923 > 641.59 31.71 2.66 1.77 31.79 1.96 0.27 32.42 -4.51 -1.61 -0.99 1.19 -0.39 1.75 > 1405.696 > 346.9 > 2 5 10 $$$$