49851277 -OEChem-03282406453D 69 73 0 0 0 0 0 0 0999 V2000 3.0104 -0.3074 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 2.3833 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 0.7939 0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 1.6437 0.5956 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2664 -0.7096 -0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3478 -2.5793 0.5408 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7224 -0.1087 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -2.4970 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 -0.5907 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 -1.1049 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -1.5350 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 0.3642 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 -0.1480 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8283 -2.0050 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 -2.5166 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3921 -0.6205 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 0.6224 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 1.8313 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 2.9181 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 0.9301 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 3.1035 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 1.1154 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.2021 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0661 -1.6698 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6869 -0.3586 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4516 0.4866 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9282 -2.9170 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5395 -1.6137 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 0.2190 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 1.4551 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 1.2132 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2993 -3.5052 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0980 -0.2463 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 -1.1251 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -1.5298 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -1.9273 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 0.4132 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3827 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -0.4769 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.8593 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6912 -2.0007 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6552 -2.6932 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 -2.8807 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 -3.2138 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 0.3800 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -1.2843 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 1.5891 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 2.3411 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 3.6278 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 0.0702 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 3.9518 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 0.4073 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0227 -1.9976 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3120 -1.2161 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0338 0.1858 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8347 0.2982 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5108 0.8475 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8212 1.3020 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8020 -3.5895 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5932 -3.4652 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3029 -2.0821 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5967 -1.3283 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -0.6067 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 -0.0767 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8828 -3.4243 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 2.3106 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 1.7484 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 0.9782 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 0.3562 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 48 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 65 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > 49851277 > 1.2 > 1 122 139 28 133 11 125 118 154 142 115 119 14 137 153 31 157 35 81 65 117 92 7 67 74 114 116 38 123 46 17 78 22 89 109 91 101 112 68 23 140 10 30 56 121 87 156 85 15 76 135 97 111 66 108 131 3 90 47 6 77 41 51 152 126 16 8 134 42 20 79 64 26 95 19 50 113 39 148 25 88 107 143 100 49 45 75 83 57 53 2 120 110 93 144 36 160 24 149 104 86 34 4 43 105 102 13 21 147 60 103 40 82 124 12 73 159 146 71 59 136 72 18 5 127 55 158 48 106 130 44 70 69 99 132 52 98 27 94 96 80 63 150 138 155 9 84 58 61 29 128 54 145 141 62 32 33 37 129 151 > 27 1 -0.57 17 0.69 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.27 25 0.27 26 0.27 27 0.27 28 0.27 3 -0.73 31 0.28 4 -0.55 47 0.37 48 0.37 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.9 65 0.36 7 0.3 > 12.4 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 5 6 24 25 27 28 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AB8D00000001 > 77.8097 > 78.56 > 10029044 110 8790893991153153863 10162869 55 17530687611324125924 10280341 67 11671518764239691579 10533779 47 16415209953056538919 10625338 86 13183025086570327963 11061554 47 8646765578208550023 11135609 99 18339643447400465767 11181472 205 11024109846040755088 11211813 74 8718834197031582457 11386260 185 16298673879427834285 11409948 41 15358243889521581640 11409948 8 18272358811832579736 11456790 92 16774080691950588897 11607047 74 18117563040371500716 12013929 2 18410004431137156893 12013929 94 18411703192383805736 125118 31 10375861992233501546 12539745 222 18131071507687354345 12559415 43 8430317905477266695 12592606 108 18409166619591114049 12758862 56 18341884196074050609 13248334 5 18050566541358924833 14178184 131 18201433736077785919 14202775 3 18340488847310292638 14344974 52 8070022265176934765 15350500 55 9799695896425469561 15455199 99 17902797702230499283 15510794 2 18411976958590708389 15510800 12 18412552007065984815 15773216 30 18118688948393679869 16991971 28 18260268560203311857 17134984 74 18187078422181355866 1754908 1 16200428087780784943 1754911 235 13190339076356688491 1768 4 9079122194388471903 1818759 1 18409731764336127095 18335252 98 18272930502070749780 19841028 212 18412262874131041241 20105231 36 18130794421855477126 20156587 128 15430584066500637621 2026 5 18261671485363889083 20721686 124 12252177447184587400 20982279 24 18337686251936162763 21130935 74 18128254472675021994 21267235 1 18343582927883987341 212700 22 18412259545911538743 21781051 124 18411705387106709014 22149856 69 16773800251976794720 23524908 199 12540685991266617560 23569917 315 18195528100570289806 23569943 247 17617100210126424802 23576562 1 14563391660967021431 25025965 108 18059282259137966503 25242607 90 18201711886701608649 255183 451 18114180865342282821 2851757 41 18410017646023857603 306946 40 13118288118169866966 3178227 256 17561080310847923628 3383291 50 18341894095657136755 3711267 37 9007062409411580543 3918712 181 8214139642509926959 4339292 15 18187358831652807277 437795 83 11530751593159607047 439807 62 18334295378922781135 4461854 278 17489586779302625935 4760202 170 12685097003208976878 5372103 7 8142090866688502457 54039377 194 18408604773507643517 5470011 282 17967253126036519253 57303763 176 18343582921161249949 6289498 60 11240006650668051607 636775 72 10303820883061271123 636775 8 18410579465588003396 9937071 3 18343018896157385355 9962374 69 18131060585215566829 > 606.3 39.6 3.31 1.11 71.36 0.06 0.11 -39.87 -0.39 3.14 -0.74 -1.63 -0.25 1.55 > 1286.308 > 331.3 > 2 5 10 $$$$