72677320 -OEChem-05142416033D 71 75 0 1 0 0 0 0 0999 V2000 4.9492 1.6652 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 3.9554 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -5.5470 -1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 2.1717 0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 -0.2585 1.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.7775 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 5.3441 -1.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 0.0205 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 -0.7704 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 0.1288 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 1.4472 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -0.6476 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.5459 0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5229 0.0751 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 -0.2507 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 0.5896 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -1.9994 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -2.0481 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 1.8631 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 0.1684 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 3.4110 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -3.1907 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -3.2216 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 4.0959 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -0.3488 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -4.3714 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -4.3856 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 0.4056 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 -1.5826 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 5.1338 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 6.3176 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 -0.0737 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7810 -2.0620 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0718 -1.3075 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 -5.4959 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 -1.8287 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 -0.7472 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 0.8087 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -0.8498 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 2.0536 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 1.3634 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 1.9204 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -0.9135 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 0.7514 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 1.6443 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.5289 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -0.5106 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 1.2300 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 2.9105 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 1.2603 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -0.2211 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -3.2094 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -3.1640 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 3.4660 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 4.2753 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -5.2824 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 1.8771 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 1.3766 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -2.1817 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 4.4237 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 4.7690 -3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 6.0769 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 6.5367 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 7.2682 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 5.9578 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6809 0.5155 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2639 -3.0229 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7819 -1.6805 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -4.8398 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 -5.2304 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 -6.5057 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 57 1 0 0 0 0 2 21 2 0 0 0 0 3 27 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 47 1 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 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 12 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 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 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 72677320 > 1 > 1 47 26 94 131 159 138 152 158 110 59 99 145 154 129 50 121 124 136 52 98 83 69 127 48 132 57 137 97 160 77 85 103 38 88 53 126 19 24 147 114 44 15 68 91 87 36 70 101 113 41 40 139 60 120 90 151 89 9 150 80 7 141 96 125 157 61 43 76 161 78 74 45 29 102 13 116 130 149 6 21 34 93 66 12 86 23 123 25 16 14 73 58 42 2 112 54 135 31 64 117 108 140 79 144 49 22 146 100 5 155 30 133 33 28 115 32 11 84 63 92 122 37 20 119 153 8 55 142 106 72 4 35 134 105 148 81 111 109 95 56 143 17 18 107 10 67 104 51 156 71 75 128 3 62 27 82 39 46 65 118 > 42 1 -0.68 11 0.3 12 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.41 21 0.57 22 -0.15 23 -0.15 24 0.33 25 -0.14 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.27 31 0.27 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.66 47 0.27 5 -0.81 52 0.15 53 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 0.03 66 0.15 67 0.15 68 0.15 7 -0.81 8 0.18 > 8.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 cation 5 6 12 14 17 18 rings 6 17 18 22 23 26 27 rings 6 25 28 29 32 33 34 rings 6 4 8 11 12 13 14 rings 6 5 8 9 10 15 16 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F7C800000001 > 100.09 > 66.148 > 10258939 38 18192138314431191322 10556698 54 17246627584113901069 10622 236 17916577632268006479 11045515 52 18050577239593665475 11093857 51 18267872872609946376 11135609 149 18196070193212053487 11763715 3 18048904912398866550 12202916 173 18260817220674004802 12608794 3 17551465181017379528 12788726 201 17395868561120195002 1361 2 18340767134734947835 13690498 29 17475825068368018214 140371 6 18335712657959351641 14294032 229 17183632529103750009 15082195 135 18263932196986150423 15320294 125 16916492650679549255 15444296 8 17908988699321361647 15705408 1 18340217297042258462 15775530 1 17978499842152918336 15878777 1 16915408578530495177 15950262 2 14926789131327932348 16090146 7 17983600755656327776 16989378 47 17774177724537064327 18365409 1 17627219397334476902 19315092 285 17560799892364804634 19319366 153 17916013749857821335 20642791 105 17767111369843540490 20775438 99 17616771524125346149 21033648 144 17753617046740988121 21133410 171 17321231573556675715 23559900 14 18340760525323299683 23576562 1 17828209023465068372 24771750 20 17973177397655492917 24941158 1 18263625381945247349 255183 451 18270963432312856695 3380486 145 17764615130777443992 34797466 226 18116142441952392555 376196 1 17753045291835357617 4015057 19 18337119990526215243 4017518 198 18123477339513528812 4353968 344 17977680719244886310 46194498 28 18261384616261091181 5223283 242 18265048025996608877 6058803 2 18058751143012196777 6677587 24 17757796247424981093 70251023 43 18197497320571475922 > 682.75 12.82 8.77 1.82 29.24 4.69 -0.11 -10.31 4.23 -17.4 7.35 0.45 1.01 1.35 > 1473.157 > 374.2 > 2 5 10 $$$$