71063781 -OEChem-03282405053D 45 48 0 1 0 0 0 0 0999 V2000 -5.3687 -2.1581 -0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -0.0882 -0.9061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 3.8990 -0.0111 N 0 0 2 0 0 0 0 0 0 0 0 0 4.9982 -1.3751 0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 1.2151 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 1.5918 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 2.1057 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 2.9627 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 0.4576 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 3.3914 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -0.5798 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 -0.8406 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 0.2067 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 -1.8539 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 5.2140 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 -1.0636 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -1.3183 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -2.0763 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -1.3276 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -2.1129 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 -0.9802 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 -0.5839 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -2.5391 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 -2.1465 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 1.6284 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 2.3663 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 3.2985 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 2.9288 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 4.1435 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 3.1949 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -0.1904 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.6959 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 1.0090 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -2.6551 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 5.9323 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 5.1817 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 5.6084 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -3.0646 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -2.4185 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 -0.3629 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 0.3418 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -0.3680 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -1.2190 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -3.1607 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 -2.4528 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 21 1 0 0 0 0 4 24 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 71063781 > 0.6 > 1 40 116 74 17 35 16 113 30 103 86 106 109 4 114 31 33 42 55 75 115 36 18 112 87 83 14 73 20 34 110 39 57 101 45 76 48 111 105 63 38 102 3 88 13 104 85 58 2 37 22 44 65 62 84 56 59 15 98 82 19 43 26 93 47 108 41 100 25 80 97 81 60 32 94 79 107 99 78 28 67 11 95 61 27 77 96 69 90 10 70 24 64 68 29 12 92 72 53 9 21 71 91 54 23 52 51 89 66 8 6 7 5 49 50 46 > 30 1 -0.57 10 0.27 11 -0.15 12 0.4 13 -0.15 14 -0.15 15 0.27 16 0.09 17 -0.14 18 -0.15 19 0.42 2 0.05 20 -0.15 21 0.16 22 0.06 23 -0.15 24 0.16 3 -0.81 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.15 5 -0.33 6 -0.18 7 0.18 8 0.45 > 3.8 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 4 acceptor 5 2 5 6 9 11 rings 6 3 5 6 7 8 10 rings 6 4 17 20 21 23 24 rings 6 9 11 13 14 16 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043C58E500000001 > 61.3212 > 40.777 > 10074138 170 17832405519534040264 10319926 262 17909246011730527626 10411042 1 18412548699445340366 107951 10 8286188491941556480 1100329 8 18338236101675172838 11265709 11 18409732837350080726 11578080 2 17822556266371555620 12107183 9 18341344310289486179 12553582 1 18412261718516001486 12644460 14 18266753556776516763 12788726 201 18263657177287588090 13004483 165 18337660911090903114 13140716 1 18339925900881263409 133893 2 17839152427903548079 13533116 47 18191308393711482555 13540713 5 17771910704245530727 13583140 156 18119541083411625603 13692114 37 17257658816265671873 138480 1 14664426380726731468 13955234 65 18122065579077495489 14022347 108 18197244518717260351 14178342 30 17976820891949599998 14466204 15 18267592317156501385 14739800 52 17130425907352380633 14787075 74 18260554459091166238 14790565 3 17618229841500380845 14955137 171 18411430509042191414 15042514 8 18194405480830394965 15375462 189 18260831496828979590 15420108 30 17701535340763218620 15475509 35 17750251355722692235 15927050 60 17691408933714472542 17980427 23 17418085564102187117 17980427 26 17837765991080989277 1813 80 18342178855803573062 18222031 100 18343860017730614231 18681886 176 17129882739775692077 19319366 153 18042412490275560678 20369508 70 18336547222029433647 20600515 1 18131078142351003471 20832881 197 18187365411542776491 21033648 29 17060054792289718331 21041028 32 18411136917951663037 21304303 282 17398642642058708317 2132832 1 18131349735388466985 21344244 78 18272644692896836963 21421861 104 18409737295478830408 23366157 5 18119813774910917957 23419403 2 18116689937521700948 23559900 14 18266171906825937763 3091708 16 9066275464751221204 345986 75 18042392552335584082 376196 1 16765925836892493537 3886686 26 16968005645902552330 392239 28 18336530699785949674 394222 165 17840315737054555907 397830 11 11671235197677581543 4058900 60 17759537950652128861 4409770 3 18045776780928783869 5104073 3 18197796573309199843 58807428 26 17693082372557533808 6086070 43 18337092516047047223 7097593 13 18267861868560219071 7364860 26 18196656408781634533 79837 15 17474670546619377033 90316 7 18341050696717188683 9777508 108 17621324532797383121 9841814 1 18339372949484749463 9896288 288 18050844412809783354 9981440 41 17259616470716417417 > 473.1 8.87 5.07 1.18 4.05 8.74 -0.18 -10.36 -3.21 -1.32 -1.26 -0.4 -0.57 -1.2 > 1039.28 > 255.1 > 2 5 10 $$$$