10474095 -OEChem-04162419233D 57 59 0 1 0 0 0 0 0999 V2000 3.2338 1.1101 1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -2.8041 -0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -0.6428 0.2430 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.9545 -0.5583 -0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -0.7955 -0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9485 -1.7731 0.4877 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7662 0.5200 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -1.9351 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.2706 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.3574 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -0.8372 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 0.5002 0.1352 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4075 0.8151 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -1.6031 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 0.3161 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -1.1410 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 1.2793 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 1.5397 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3602 -2.2949 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 0.0865 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 0.3806 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 2.5909 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 2.8514 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 3.3769 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -0.0835 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 0.2103 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6619 -0.0217 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -1.2754 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -2.7646 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 1.1491 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 1.1029 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -2.4271 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -2.6056 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -0.1216 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.2637 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -0.3463 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -1.4125 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -2.0408 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -1.3337 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 -1.4953 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 1.2220 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 -0.6068 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6420 -0.4723 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 0.6750 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 1.1307 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 1.2046 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3792 -1.9197 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 -2.9922 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3264 -2.8547 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 0.0184 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 0.5579 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 2.9993 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 3.4633 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 4.3980 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 -0.2678 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2693 0.2575 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7309 -0.1553 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 10474095 > 1 > 1 8 9 3 10 4 2 5 6 7 > 34 1 -0.68 11 0.27 12 0.42 13 0.12 14 0.57 15 -0.14 16 0.06 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.48 44 0.15 45 0.15 46 0.4 5 0.3 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 8 0.27 9 0.27 > 8.2 > 8 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 cation 6 13 17 18 22 23 24 rings 6 15 20 21 25 26 27 rings 6 3 5 6 7 8 9 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 009FD26F00000001 > 96.8745 > 40.596 > 10 15 17968104071096556937 10291535 26 17775290421972817065 10411042 1 18050565442258169167 10638233 991 17822581602974471484 10670039 82 18408319982299423372 11007060 377 16733265745789328944 11101153 10 18189340237152432813 11315181 36 17968099767591573486 11545043 162 18202279230032176912 12107183 9 17903627484792926090 12107698 1 18341048622248101764 12166972 35 18188208813885881956 12236239 1 17167857582545340510 12390115 104 18411705344172801525 12403259 415 18131062762341888544 13073987 5 18411134710776589074 13631057 29 18410287043536233391 14068700 675 18263360459972799023 14118638 360 18410008814811415726 14856354 85 18338523048714480135 15021287 119 17095526188837863292 15183329 4 17967816055327298398 15419008 47 17775001314754845208 15513586 35 17679331755613266381 1577012 14 17967816029615555908 15778101 99 18341615867385330617 16087824 20 18410007708212872309 17844677 252 18341333392024118448 17980427 23 17603595114084526679 19489759 90 18411136952469533418 20281389 69 18259983778165067316 21033648 144 18266452101786330797 21033648 29 17489011721872813040 21130935 74 18409441463508260858 21236236 1 18408041809893801543 21279426 13 18129387012532927462 21315759 40 17967527991623056618 21756936 100 17417820479005898329 23081809 10 17894347774938468076 23198884 109 18186522128920808258 23522609 53 17896058593594083132 23559900 14 18120087540057458541 23569914 152 16121637917842766292 249057 25 17894636984766164158 2747138 104 18263646336958958075 283562 15 18408318887848017787 2838139 119 18059566937184119120 350125 39 18410293627589151333 445580 37 18409451379489910212 497634 4 18186796989610960383 5104073 3 18262237703233372682 5364581 5 10809925032110375206 58083652 198 15936407871325647692 6086070 43 18130498666001380208 6327066 14 18190454949197087573 7226269 152 18411984616159038640 9996256 80 18409165511110159210 > 533.95 18.59 2.84 1.34 30.17 1 0.24 1.65 -2.16 -7.47 0.13 0.49 0.31 -0.57 > 1124.711 > 295.7 > 2 5 10 $$$$