26163787 -OEChem-05052416543D 49 51 0 0 0 0 0 0 0999 V2000 -2.8833 1.9354 0.2451 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 3.1618 -1.8202 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -1.8691 -1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -2.9754 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -0.4604 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 0.7412 -0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 1.5904 -1.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -0.7156 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 -1.3644 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 0.5523 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -0.3496 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 1.6207 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 1.0024 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -0.6132 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.5399 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 -1.9175 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 1.7764 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 0.7947 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 0.1464 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 0.5385 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 0.6942 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 -3.1054 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 -1.0187 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 0.0770 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.9417 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -1.6359 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 -1.0880 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 -0.4550 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2741 -1.4378 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1206 -2.1222 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -1.8760 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2878 0.2862 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 0.9656 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 2.3998 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 2.0944 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -0.1105 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 1.8688 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 0.4080 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 2.3436 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -2.8932 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 -3.7903 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -3.5517 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -1.4593 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 0.4901 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 2.7746 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 1.7927 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 2.2470 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 -2.5433 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 -1.5687 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 26163787 > 1 > 1 153 112 18 32 91 154 75 144 29 42 27 96 13 46 104 28 134 161 116 53 129 162 109 147 124 9 102 99 131 59 64 160 155 17 136 79 30 70 83 71 152 50 73 149 107 62 163 140 74 103 58 157 127 63 76 31 57 19 33 126 37 35 146 120 137 40 56 24 142 45 66 115 88 143 6 166 25 151 118 92 21 90 55 4 49 12 87 60 105 110 95 68 100 130 122 97 158 128 67 15 141 98 36 93 123 156 80 119 108 164 20 41 52 89 133 148 54 61 111 81 117 65 101 7 132 85 48 43 22 139 34 150 47 39 11 38 121 26 23 84 2 145 10 5 44 86 135 114 51 8 159 78 14 77 106 125 3 165 113 16 72 69 82 94 138 > 31 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.2 19 -0.14 2 -0.38 20 0.57 21 -0.14 22 0.28 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.43 36 0.37 39 0.37 4 -0.57 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 > 8.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 19 21 23 24 26 27 rings 6 8 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 018F3A4B00000001 > 75.0955 > 40.686 > 10319926 262 18343587330430557316 10692045 39 18131359582946701075 10939801 23 18337115674189389068 11370993 144 18060131055626548884 11524674 6 17846215535955503151 12166972 35 16515410672283135676 12236239 1 18187652418194712373 12422481 6 18410579474193736030 12633257 1 18060133271750688824 12925494 130 17840027342838740881 13383668 362 18050849115893424553 13533116 47 17417258628405803550 13551218 46 18334295344584421022 13668630 136 15502374504919296040 14251764 30 15502097466058427483 14341114 176 18273494572747067040 15348495 7 18201997772134985520 16110190 28 18336265725466798244 16994733 274 15051463669935772739 1813 80 17312823779878605508 19319366 153 16533707963319656247 20028762 73 18186802470153240898 20554085 129 17845928529667141305 21033648 29 17775291581302301779 21049683 271 11023817359174268083 21365058 113 14923954461207328311 21403212 168 18336544928880393979 21859007 373 18187912942590700229 22061861 79 14490190509815727960 221357 26 11458424639719929454 229767 44 18411416223964867782 23522609 53 17316234408597232964 23559900 14 17773621414877389044 3004659 81 17167867469618013236 312425 54 18341607136006669978 3383291 50 18335143128786173355 351380 3 17458343031402274648 392239 28 17846503629846081993 4340502 62 17775007860242435342 437815 12 13551195493815419111 5104073 3 18266473164327205193 513202 73 17095799923829520461 54039377 194 17676488286412129370 559249 180 18114180818207625553 56633871 153 18335137596266395590 5924683 9 17773865566298055990 7970288 3 17603299354405506466 9953998 17 18270385179912673104 > 535.78 17.64 2.96 1.59 6.66 0.42 -0.03 3.43 -10.62 -1.27 1.34 1.23 -0.39 -0.31 > 1114.001 > 306.3 > 2 5 10 $$$$