72678408 -OEChem-04262403583D 74 78 0 1 0 0 0 0 0999 V2000 -4.7115 0.3935 -1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 3.9060 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 -6.3065 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 0.7926 0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 1.8299 -0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -1.6647 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 4.7545 0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.1904 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 0.4421 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -0.2415 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 1.5072 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -0.8633 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 1.3251 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 0.6889 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -0.5275 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 0.8345 -0.5086 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3150 1.6226 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 0.8521 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -2.2748 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -0.3475 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 1.6679 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -2.7453 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3117 -0.6808 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 0.6195 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 1.0081 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 3.0559 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -3.2072 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -4.0904 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 3.3224 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -4.5552 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -4.9893 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 5.1832 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 5.1858 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -6.6884 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.5170 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 0.8924 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.2948 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -1.2515 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 2.3569 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 1.3989 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 1.3497 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 2.3576 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 0.2629 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 1.6758 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 0.9352 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 1.9416 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 2.5458 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.5129 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -1.1985 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 -0.0840 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8855 2.3903 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 2.2225 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -1.7047 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 -1.4429 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 -1.0782 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7973 0.9231 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2563 0.4829 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 0.5623 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 2.0693 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -2.8978 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -4.3625 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 2.9554 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 2.8215 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -5.2636 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1139 0.5208 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 4.7415 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 6.2739 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 4.9211 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 4.7274 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 6.2751 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 4.9258 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -7.7681 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 -6.5119 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -6.2125 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 65 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 53 1 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 7 33 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 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 72678408 > 1 > 2 77 96 90 34 80 31 59 88 42 8 39 36 81 58 78 55 13 63 33 11 94 44 83 3 50 22 47 91 74 60 70 10 57 67 92 35 75 15 97 66 62 46 69 71 14 7 72 101 102 16 100 86 85 4 25 19 28 18 95 1 9 64 76 48 89 82 99 20 52 61 98 17 73 93 41 12 37 23 27 30 45 26 79 29 32 49 53 5 38 24 68 43 40 54 21 84 56 87 65 6 51 > 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 22 -0.15 25 0.28 26 0.57 27 -0.15 28 -0.15 29 0.33 3 -0.36 30 -0.15 31 0.08 32 0.27 33 0.27 34 0.28 4 -0.81 5 -0.66 53 0.27 6 0.03 60 0.15 61 0.15 64 0.15 65 0.4 7 -0.81 8 0.18 > 9.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 18 20 21 23 24 rings 5 6 12 15 19 22 rings 6 19 22 27 28 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FC0800000002 > 87.691 > 66.148 > 10190108 129 18122373223907476417 10411042 1 17905610260872317142 10675989 125 17694791727124139112 10985338 8 15692649174856699961 11135609 149 17042868656859807999 11136131 41 17903075526045683601 11763715 3 17831039166299939964 12788726 201 18340474643003163691 13140716 1 18123474044719341141 13248334 5 17473266470497267809 13540713 5 17768231424737859845 13911987 19 18262780922882314365 13955234 65 17617956729061813921 140371 6 18340773757332035813 14790565 3 18122343480556986992 15042514 8 18192432093761515718 15064981 194 18262530311340587188 15230672 131 18265056826532966718 15250474 111 18115008793856567866 15361156 5 18129377263073346748 15400415 2 18266178332144901056 15439362 3 17688026414593102829 15684973 49 18056171640882372278 15927050 60 18198061370168101399 16090146 7 18334013878440400997 16114785 44 18342466915387012217 16664035 1 17762340610323829923 16990350 14 17476086726930458672 17980427 26 17836357155882058237 19319366 153 17982452590137992001 19958102 18 18336542712809080158 21130935 74 16606612181539319115 21639891 77 18120372314049217323 23559900 14 18267573779983147784 283562 15 18340762668485976629 3627633 1 18194686092513384813 4058900 60 18265889151321082620 4073 2 18410574012218947888 4144715 1 18341898524343516496 4409770 3 18262231235492652911 563151 97 18193546784225819949 57527306 92 15719934879434555037 59755656 520 18410571743379593572 6058803 2 17551776038160747709 6673363 416 17762635271662776676 6697151 62 17620454136491124343 6700243 42 17695391248850564332 70251023 43 17469040424346788403 77188 2 17762623193037138144 7970288 3 17614844445757679602 9896288 288 18337119990061452355 9981440 41 18263933150411264457 > 662.17 13 9.32 1.23 36.06 9.34 0.17 -8.54 0.18 -19.69 -4.21 -1.11 -0.89 -0.88 > 1412.929 > 369.6 > 2 5 10 $$$$