46360718 -OEChem-05112421123D 67 70 0 0 0 0 0 0 0999 V2000 -4.8142 0.2389 -2.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -2.7937 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5382 2.8526 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8905 0.8781 -0.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -2.1243 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 -4.1295 0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -0.7450 0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -0.7764 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9795 3.1634 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -1.9684 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.0224 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 2.1893 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7561 3.1824 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 0.8002 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 1.7737 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 0.1553 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -2.8873 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 -0.9450 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8387 4.5656 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 -2.8266 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -2.1296 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -2.8139 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -4.7617 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -4.1553 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 -2.1303 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 0.1707 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 -0.2829 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 1.5256 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 0.6182 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 2.4268 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 1.9731 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 4.1903 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4410 4.7879 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 -1.2109 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0020 2.8143 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -2.5370 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 -1.6258 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 0.4243 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 0.8104 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 2.1164 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 2.5728 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 3.6198 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5089 3.8151 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 0.1718 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0626 0.3550 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 1.8098 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8274 1.3547 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 -3.3819 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 -3.6678 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -0.3692 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -1.2709 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5584 5.2521 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 4.5545 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8337 4.9685 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -1.0995 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -5.8059 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -4.7260 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -0.3117 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -1.3143 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 1.8912 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 0.2605 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 3.4680 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9878 4.7793 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 4.2279 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2464 5.8198 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7081 4.2014 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3115 4.7750 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 25 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 20 2 0 0 0 0 6 23 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 58 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 46360718 > 1 > 1 22 123 11 131 91 138 151 129 118 99 143 122 17 71 140 60 92 74 55 23 136 10 37 57 163 102 154 148 90 101 119 54 86 145 16 128 124 89 40 49 18 64 155 137 7 52 146 81 56 157 70 26 156 79 33 161 27 78 46 48 4 69 32 73 125 14 35 39 147 94 158 61 47 159 133 162 19 107 75 152 95 110 65 93 76 28 113 97 149 51 43 34 96 134 98 116 63 41 45 25 126 36 108 5 44 132 12 104 109 112 114 141 24 6 50 29 84 115 59 88 164 160 67 135 77 72 87 121 106 80 139 82 85 13 120 117 8 127 83 150 21 3 144 103 105 130 111 30 165 20 9 142 42 31 62 53 2 58 38 68 15 66 153 100 > 34 1 -0.57 14 0.3 15 0.3 16 0.57 17 0.37 18 0.37 2 -0.57 20 0.41 21 -0.15 22 0.09 23 0.16 24 -0.15 25 0.54 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 5 -0.84 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 7 -0.55 8 0.06 > 10.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 5 6 20 cation 6 26 27 28 29 30 31 rings 6 4 9 12 13 14 15 rings 6 5 8 10 11 17 18 rings 6 6 20 21 22 23 24 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C3688E00000001 > 105.6486 > 45.672 > 10675989 125 18337953381690417274 11135609 201 18335702784394027483 11479125 193 18410014295574431409 1200032 147 18260551091436107330 12013929 29 18411699911651517868 12061779 8 17272877332999606057 12124843 1 18060140989923166212 12677640 9 18193558002779999999 13248334 5 18193835938657381114 1361 87 13326560921495377599 13944108 23 18269837523963356592 14201967 108 8718826500509347393 14251764 75 18411420579262023035 14394314 77 18340772538231743041 14790565 3 18126283044147626619 14931854 50 17917719024021198152 15064981 113 17274835670682524900 15131766 46 18337659829518624741 15198563 99 17481696872914781974 15276724 80 18121495761735696525 15400415 2 18336539508347070324 15439362 3 18410293610578658958 15448158 71 18190186857174485646 15685185 35 18339928228690312513 15803439 3 16916790742652567870 15840311 113 18194969544166945749 15980000 95 17761770664364737602 16728433 281 18191593163012726372 17899979 129 18271529702239178478 19053607 189 18341602781268618952 19304671 126 18059864930694363924 19309040 13 18273213097074265094 19438510 23 18186518804241887259 20691028 202 18410292518791048856 21033648 29 18113340838416138414 21298829 104 18410573980930837300 21585482 111 18263926544778339533 21682296 61 10015577329295579279 21792938 79 17899959566919464541 22122407 14 18124605185071640083 23522609 53 17845375437033111353 23569914 152 10706755756701945187 2748736 6 18411127043837387946 2835820 40 18268711619625462025 393628 194 18335980990541936412 4169191 19 18410570648690349813 4366758 26 18269843021253509697 44555599 121 18127969711821450649 4516262 110 18336819824162737285 5104073 3 18040431071116431427 57724786 102 18196367023193186831 5951187 136 18128543669286162726 6036956 94 17912369732755104489 6058803 2 18196627676116465799 636775 72 18050563247439852688 636783 225 18335703776616518325 636783 54 18130232549533418905 636783 97 18342746238201174760 6673363 416 17981887750514700111 6697151 62 16887480782055763723 7970288 3 9727640509546843294 > 641.59 25.22 7.33 1.24 9.27 0.75 -0.24 45.17 -1.7 5.35 1.21 -2.5 0.63 -3.92 > 1355.763 > 356.2 > 2 5 10 $$$$