1088438 -OEChem-03282417153D 33 35 0 0 0 0 0 0 0999 V2000 -0.2789 0.9569 -1.3146 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 0.1355 -2.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 2.3786 -1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 0.8168 -0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 1.3135 1.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 2.8636 0.8673 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -0.2391 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 0.2267 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 0.0947 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 1.7176 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -1.4216 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 1.0212 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -1.1182 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -0.7920 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -0.9091 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 0.4475 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -1.6920 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -2.2924 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -1.9851 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -1.5230 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -1.7047 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 2.0773 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -1.7443 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -0.5626 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 1.0672 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -2.7506 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 -3.2290 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -2.6828 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 3.1109 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 3.5427 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 -0.7935 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -1.9025 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -2.3513 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 1088438 > 0.6 > 1 3 2 > 30 1 1.29 10 0.27 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.65 30 0.4 4 0.32 5 -0.57 6 -0.88 7 -0.15 8 -0.01 9 0.23 > 2 > 6 1 2 acceptor 1 3 acceptor 1 6 donor 5 4 5 7 9 10 rings 6 7 9 11 14 18 19 rings 6 8 12 13 15 16 17 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00109BB600000001 > 49.0169 > 30.569 > 10618630 7 17894348860731893567 1100329 8 15821012622023644529 11221954 11 11239124880459054794 11578080 2 17531235167113179877 11640471 11 14189280530959498951 12202030 40 18114166506848853964 12251169 10 18131631209747985911 12363563 72 17603864524640520499 12400797 292 11530746098877874885 12506688 2 18338797819130631666 12553582 1 18343018895756569502 12633257 1 18060421330648741067 12707595 3 16298386902782197171 12714826 92 18115867391170590580 12788726 201 14852427841402409271 12824470 246 17750508477854538690 12892183 10 18131350812750031689 13103583 49 18058180439888412475 13294875 104 11455903446667379620 13533116 47 18267307702559197571 14251764 30 17916322558159801158 14790565 3 17981600778370818808 14957384 54 14117503355595121242 15061688 2 11095874952267768210 15342816 4 17240480316642839746 15422964 175 18199467667099135862 16752209 62 16081354246946671991 16945 1 18129654326353616669 17804303 29 18410865326069136367 1813 80 17603873294773744103 18186145 218 10591770917073312767 19862831 5 13767925689226609155 20361792 2 16950279620128436343 20388580 30 17022913375407669519 20559304 39 18265910218557714605 21065199 12 18343582949627115491 21731516 1 17313103042509119829 21756936 100 16770402967147674280 23382010 3 12108085391131653540 2748010 2 17055256391002991108 2838139 119 10231452105082964090 3082319 5 11746927685906776091 31174 14 18338791320581375216 3286 77 18408601474302964083 3797600 57 16627436776748107019 5262128 65 13263226706672578370 7097593 13 18201435938836085475 8509985 295 17988374697794452097 8988823 20 18200311169149336759 960060 61 13551748608599928115 > 388.76 7.88 2.53 1.55 4.68 0.64 0.5 -5.66 -3.99 -0.81 -0.11 -0.07 0.29 0.86 > 846.471 > 213 > 2 5 10 $$$$