3922884 -OEChem-04252402593D 40 42 0 0 0 0 0 0 0999 V2000 -7.2983 0.5396 0.0519 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -2.7353 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -1.3362 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 0.0636 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 0.8434 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -1.1980 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 0.5802 0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -0.0985 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 1.3560 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 1.1383 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 0.1284 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -2.6113 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -3.7379 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 0.7741 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 1.0167 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 1.0590 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -5.0690 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3021 0.8140 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 0.8562 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 2.1597 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 0.7336 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 0.0352 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 2.7574 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 1.9307 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.9226 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 1.9538 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -0.7577 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 -3.6924 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 -3.6584 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.0757 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.1511 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -5.8915 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -5.1977 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -5.1569 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 0.7183 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 0.7932 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 2.7987 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 -1.0508 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 3.8362 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 2.3473 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 22 1 0 0 0 0 7 24 2 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 3922884 > 0.8 > 1 14 35 45 62 57 58 21 55 50 18 42 16 63 48 8 44 56 19 36 41 33 40 22 51 54 27 29 13 46 39 60 3 24 17 38 12 23 20 7 25 31 49 61 30 28 37 52 53 11 4 47 15 2 59 34 10 43 9 32 26 6 5 > 32 1 -0.19 10 -0.14 11 0.46 12 0.52 13 0.06 14 0.05 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 0.16 23 -0.15 24 0.16 27 0.4 3 0.56 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 5 -0.57 6 -0.71 7 -0.62 8 0.27 9 0.51 > 6 > 8 1 17 hydrophobe 1 2 acceptor 1 4 donor 1 7 acceptor 3 5 6 11 cation 5 3 5 6 8 11 rings 6 10 15 16 18 19 21 rings 6 7 14 20 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003BDBC400000001 > 50.2415 > 40.596 > 10 15 17749105638794644296 10090160 65 18411982442488472169 10411042 1 17618222811045085966 10835480 77 18261949636516025589 11421498 54 17703231702442162289 11719270 70 18410003308573158498 11796584 16 13470682655107017788 11991303 11 18042132101598489118 12107183 9 17334786275841477913 12236239 1 17775288231613394009 12597179 24 18260274048554604699 12730499 353 18408890611406307058 12788726 201 17980462783535266470 12925494 130 17840016679052649912 13540713 4 17770505541459980296 13540713 5 17753888626503250452 13583140 156 16443889669884294604 13631057 29 18200304563611267095 13673619 4 11963657916859613196 13911987 19 18336838570877761253 13955234 65 18265337205137612651 13968360 50 18336822013662439571 14790565 3 18410856602711093724 15927050 60 18411981386465334702 16728300 4 17317013903107582288 16993438 75 18190183588778941603 17913733 40 18339092539781338987 17980427 23 17313954154814277311 18006028 8 9295291638300154128 18222031 100 11097856272463587888 19319366 153 18343576326592768775 19427546 20 17976546332244548756 19427546 62 18410013273261099956 19489759 90 15863787292732180493 20286276 3 17978513023264884021 204376 136 18410012143304879945 20645477 70 18189612740248013971 21033648 29 18268704090467989120 21033650 10 17201392661660815816 21049683 118 18194658562258308848 21054139 6 18270953635529137495 21236236 1 18339642368752186127 21521721 280 18342179998439019065 21792961 116 11455903429366229864 22224240 67 18411135857511433249 23559900 14 17831289511543092739 23569917 315 18341897389818444966 23845131 108 18334857238102982115 249057 3 18409732877138962196 3004659 81 11959734871929685992 335352 9 18411704280007232700 4340502 62 18410577283686334780 474229 33 18408887351800345089 5104073 3 18118110593446641616 5486654 2 18413111688095879421 5758199 1 18343587343389630897 59755656 520 18410005572490376654 621550 34 18261109617499217677 6669772 16 18342179943047776926 9971528 1 8430304715062202255 > 455.86 15.27 4.16 0.85 8.22 8.11 0 -14.11 0.19 -3.87 0.04 1.21 -0.25 -0.02 > 987.406 > 251.3 > 2 5 10 $$$$