24979198 -OEChem-03292406413D 42 44 0 0 0 0 0 0 0999 V2000 1.7744 2.1324 0.2202 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -1.8263 -1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 1.1728 1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.5835 0.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.2453 0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -2.5932 -0.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 2.9815 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 3.9367 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 3.4275 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 0.8493 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 1.0227 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -0.4041 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -1.7221 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -0.5246 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -2.2022 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 0.4275 -2.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -2.2865 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -0.6025 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.7889 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -0.7684 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -1.1413 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -1.1210 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 -1.3074 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 3.0592 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 3.2824 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 4.1572 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 4.8942 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 3.0082 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 4.2544 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -1.5413 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -3.1947 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 0.5020 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 0.1111 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 1.4259 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 -2.9365 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -2.6920 3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -1.2980 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -0.6657 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -0.6283 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -1.2872 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -1.2508 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -1.5822 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 24979198 > 0.8 > 1 21 18 20 12 16 2 14 17 9 5 13 19 11 15 8 7 22 3 10 6 4 > 26 1 -0.37 10 0.72 11 0.65 12 -0.09 13 0.11 14 -0.04 15 0.18 16 0.18 18 0.18 19 -0.15 2 -0.02 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 42 0.15 5 -0.63 6 -0.41 7 0.3 9 0.23 > 5 > 6 1 17 hydrophobe 1 3 acceptor 1 6 acceptor 5 2 6 12 13 14 rings 6 1 4 7 8 9 11 rings 6 18 19 20 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017D26FE00000001 > 61.5326 > 30.447 > 107951 10 17471043305109557062 11578080 2 17822004358621030397 12363563 72 18340477958787007686 12553582 1 18336264552956440410 12633257 1 18193870156729458923 12788726 201 18265330608209945824 13140716 1 18412549820505573424 13149001 5 18118655868907844237 13681431 1 18195514007842763332 16752209 62 18048584933061543129 16945 1 18198622142340942929 17357779 13 17772720880483634084 18927931 339 18341615859460255334 18981168 100 8718560405988487922 20600515 1 17758629547704331984 21452121 199 18197485423632917336 21524375 3 17404298499653982160 23419403 2 17608669531934809811 23557571 272 18128820729890514960 23728640 28 18059855009077394487 238 59 17474634705138085967 3298306 158 16538205408353602798 458136 41 17398123023919234513 6438718 38 18128259986832833280 70251023 43 18194673993960706063 81228 2 18268984293875780416 > 450.5 6.23 3.95 1.98 6.78 3.76 -0.65 -4.71 -0.1 -1.45 0.85 -1.14 -0.97 0 > 948.092 > 254.9 > 2 5 10 $$$$