24874462 -OEChem-05032420263D 59 60 0 1 0 0 0 0 0999 V2000 -1.6278 1.7793 0.8242 S 0 0 1 0 0 0 0 0 0 0 0 0 0.3605 -0.1979 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 2.0287 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.7669 -2.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 0.9883 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 2.2666 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 0.4376 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 0.0081 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 0.8684 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 2.4964 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 0.2917 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -0.7667 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -0.1301 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 1.7915 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 3.7926 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.6130 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0723 -0.5897 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -2.1393 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 0.4972 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -1.9622 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -0.6381 1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -2.7370 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 -2.9875 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -0.0109 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 0.1992 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -0.5786 2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -3.5536 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 1.1476 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 1.5416 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.1582 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 2.9073 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 2.6674 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 3.0831 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 0.5872 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -0.7965 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 0.5472 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 0.7138 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 2.1643 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 2.2153 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 4.1574 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 4.2788 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 4.1343 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 1.9047 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 0.5303 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 1.9886 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 0.9501 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 -2.4398 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -1.0932 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 -3.8047 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -2.7712 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -4.0494 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 0.0406 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 -0.3152 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 1.2060 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 0.2445 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -0.9726 3.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -3.3248 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -4.6190 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -3.3161 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 12 1 0 0 0 0 8 17 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 18 2 0 0 0 0 13 21 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 24874462 > 0.8 > 1 3 2 4 > 27 1 0.24 12 0.08 13 0.08 17 -0.14 18 -0.14 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 0.42 24 -0.15 25 0.14 26 -0.15 27 0.28 3 -0.5 4 -0.56 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 52 0.15 56 0.15 6 0.19 7 -0.14 8 0.06 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 5 9 10 11 hydrophobe 4 6 14 15 16 hydrophobe 6 7 13 19 21 24 26 rings 6 8 12 17 18 20 22 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 017B8DDE00000001 > 122.3608 > 35.539 > 10165383 225 17915486993308655147 10759866 29 17749107772723009888 10863032 1 17168137949336176993 11578080 2 17982481225148827497 11640471 11 17749112162438211420 12156800 1 15748850986814314191 12160290 23 18057028332096721963 12553582 1 18116995683606436291 12788726 201 18113615733354589787 13149001 5 17693666913648928399 133893 2 17838335177337038179 13583140 156 17269992373454404354 14251751 93 18186810162407486508 14251757 17 17978818725941128470 14787075 74 16809849062926186403 14955137 171 17833310688845619667 15852999 172 18052794993269972185 16752209 62 18337657707018744523 16945 1 18261388983419976499 17980427 23 17972848446120932169 17980427 26 16702026352722716203 18981168 100 18194691366970724637 20600515 1 16977824787085806598 21033648 29 17981007917906056296 21330990 113 18129125422695588843 22112679 90 18119519083950611410 22182313 1 18191597346177990035 22907989 373 18261383477525403245 23419403 2 17841434726359486863 23559900 14 18128839515507762430 23598288 3 18115292471011667355 23598291 2 17749380452054733960 238 59 17702372957964451567 25222932 49 17389408179474075499 2748010 2 18050572846332556603 3380486 77 17550344833812264223 34934 24 17902512927867935013 3493558 16 16371825449223584775 350125 39 18050026410380656259 35225 105 17984950878266550534 352729 6 18336254666031798341 5265222 85 17914637170622692398 5845 1 12126764946852561687 81228 2 17412447405613932950 > 541.89 6.46 3.85 2.61 0.66 0.48 -0.21 -2.32 -1.42 -2.25 2.76 2.24 1.16 0.58 > 1126.407 > 311.8 > 2 5 10 $$$$