54705698 -OEChem-04192423173D 45 47 0 0 0 0 0 0 0999 V2000 2.3433 -3.1584 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 1.5851 0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 0.2671 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -0.4684 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 -0.7436 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 -0.0348 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -1.0351 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 0.4793 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 -1.9568 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 0.2717 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -2.1051 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 1.4424 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -1.3005 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 0.7413 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 1.6117 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 2.4079 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -2.1125 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -0.7391 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 2.7467 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 3.5429 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -2.3630 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 -0.9895 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 3.7122 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 -1.8015 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 0.2905 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -1.3696 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -0.8272 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 0.8551 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 1.0488 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 -0.6230 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -3.1102 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 1.6558 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 0.9527 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -0.0244 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 0.8762 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 2.2858 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -2.5530 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -0.1225 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 -3.8958 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 2.8798 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 4.2937 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -2.9936 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 -0.5564 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 4.5959 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -1.9969 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 39 1 0 0 0 0 2 8 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 54705698 > 0.8 > 1 9 8 6 5 2 7 3 4 > 33 1 -0.53 11 -0.15 12 0.12 13 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.29 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.12 7 0.08 8 0.62 9 0.08 > 5 > 6 1 1 donor 1 14 hydrophobe 1 2 acceptor 6 12 15 16 19 20 23 rings 6 13 17 18 21 22 24 rings 6 3 5 7 8 9 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BE2200000001 > 82.8899 > 30.446 > 104564 63 18343015580263161395 10670039 82 18408047312780928372 10871710 139 18409735044952727997 11101153 10 18265622155481623244 11578080 2 16915409626649980389 11582403 64 15147124282165218653 12035759 4 18260554467016618748 12553582 1 18340473582231222179 12788726 201 18336817632901150371 12954195 1 18271815596826367988 13140716 1 18050551139468142418 13149001 5 17195746467160929383 13540713 5 18264763256120988930 13583140 156 16374381620278588320 13911987 19 18261107542819517278 14178342 30 18267281172123730216 14955137 171 18050857911728282203 15183329 4 18040439868221712054 16087824 20 18339081494217853017 16752209 62 18342166765839757170 17138139 8 17264635363910506949 17357779 13 18271511087697293351 1813 80 18129393755188308255 20871999 31 18412832387168770356 21041028 32 18340207513792169553 21049683 271 17970349437249413815 21120745 212 18412553123525983789 21236236 1 18413390917321132856 21501502 16 18267013956185597946 21641784 216 18334019397436381860 21792961 116 18040990761068036835 22122407 14 15068630435221752998 22907989 373 18268134388546260661 23175994 123 18265890444776151607 23227448 37 18194124023381693836 23558518 356 18117554024696575771 23559900 14 18125158492792183568 238 59 16602629144721082541 25147074 1 18263636269708668314 266924 87 18409163286148379366 2748010 2 17978501267680990770 283562 15 18410572898677992250 350125 39 18412547621746341144 352729 6 17697306326969405811 469060 322 18335147509103493873 5171179 24 17988073521397079544 5252454 2 18268150847251569240 59554788 170 18270397338353391672 6438718 38 17916574333558212063 70251023 43 17916288593025186670 7237137 82 18342179964295512692 7808743 9 18336834070332108224 81228 2 18337655431129163657 > 477.19 9.95 4.09 1.25 15.96 2.9 -0.33 -2.21 -4.11 -4.45 0.43 -0.2 0.15 -1.35 > 1028.407 > 260.2 > 2 5 10 $$$$