19168239 -OEChem-04252404593D 41 43 0 0 0 0 0 0 0999 V2000 -0.9707 1.1513 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 -0.5152 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -1.9175 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 0.0155 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -1.2133 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -1.1966 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4366 0.5003 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -2.3467 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 0.0240 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 0.2627 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9173 0.6724 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 0.1778 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -0.7800 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.6194 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -0.9412 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 1.4582 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.7532 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 1.6536 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 -0.3451 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 0.7696 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 2.4367 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 0.4382 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 1.8290 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 -0.1641 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 1.5720 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 -1.6596 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 2.6222 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -1.9526 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 2.3385 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 0.8669 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.9199 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -3.9605 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -4.4304 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 2.2145 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 -1.4255 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 1.6242 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.8949 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 -0.1347 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 3.5199 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2159 -0.0346 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0370 2.4387 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 19168239 > 0.8 > 1 5 10 6 3 8 4 9 2 7 > 32 1 -0.57 10 0.12 11 0.14 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.11 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.51 30 0.4 34 0.15 35 0.15 39 0.15 4 -0.46 40 0.15 41 0.15 5 -0.49 6 0.45 7 -0.14 8 0.39 9 0.63 > 4.2 > 8 1 1 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 5 2 3 6 8 9 rings 6 10 18 19 21 22 23 rings 6 7 12 13 14 15 16 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 01247BEF00000001 > 85.6455 > 40.598 > 10 15 18187648029128565192 10411042 1 17834114526536452571 10835480 77 18201997781268791136 12107183 9 18263073332803874194 12236239 1 17967533480089821626 12788726 201 17846220994885186856 12838862 33 18337373989985138061 13402501 40 18413670201316532901 13533116 47 17846217696862161502 13785724 45 17688587161286590354 14251764 18 18259982682700227112 14790565 3 18410578349308177017 15131766 46 15721665665017945510 15183329 4 18412829066589565808 15196674 1 18410294700935161101 15461852 350 17489021682366228596 15927050 60 18410292505965526907 18608769 82 18340771550388706475 19611394 137 17896617257227450923 20281389 69 18334857208254014288 20554085 129 17845919772240010986 20645477 56 18409168826571366415 20681677 155 18335419093124092346 21033648 29 18341043086241356289 21150785 3 11959727197144394696 21236236 1 18412263978322835639 21279426 13 18269278958554275268 21421861 104 17750220440853680178 21756936 100 18412819205481765351 22950370 63 9295281747074620647 23035841 295 9727632804249082685 23198884 109 16343708716260386369 23402539 116 18343016709501957013 23522609 53 17604448383175578756 23559900 14 18201996672671083768 2838139 119 18341608235138827061 293599 30 18410857646651578875 300161 21 18272087206342372850 3004659 81 18337113372197382566 335352 9 18410294714168145084 3545911 37 18412265043194714924 4073 2 18114186393307408258 4214541 1 18410294756875256982 465052 167 10953748789369137616 5104073 3 18187367597116764579 5385378 56 18336832966008379787 59682541 35 18335432275032592065 5969126 39 18127405873042849823 59755656 215 18341338808241369870 59755656 520 18334852831355435239 6327066 14 18336261246259163397 6328613 192 18262245516512314764 636775 72 18343861139155350800 6669772 16 18059863818187630167 7226269 152 18131352990282925353 77188 2 17257374571030105071 9981440 41 18334022670739563995 > 447.54 18.19 2.71 0.67 13.95 2.05 -0.06 -11.16 -1.84 -2.74 -0.03 0.51 -0.06 0.13 > 967.697 > 244.9 > 2 5 10 $$$$