56846668 -OEChem-04262402293D 44 47 0 1 0 0 0 0 0999 V2000 -3.4353 -0.4985 1.9732 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -1.2640 0.3553 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 0.6146 0.1064 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5791 1.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 -2.2896 -0.7364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -3.0233 -1.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 -2.5598 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -0.4104 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -1.6429 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 0.3380 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -0.2569 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 0.0803 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7091 -1.3430 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 0.6403 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -1.0398 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -0.8737 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 0.5156 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -2.1704 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 1.3968 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -1.3742 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 2.5930 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 1.4054 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -0.6308 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 3.7979 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 2.6100 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 3.8064 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -2.3992 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -2.1059 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 1.2874 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 -0.2511 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 0.1646 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 -1.5345 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -1.4239 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 -0.0201 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -0.0126 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.8948 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 1.3841 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -3.9278 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -2.8758 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 2.6102 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 0.4992 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 4.7278 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 2.6177 -3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 4.7441 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 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 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 56846668 > 0.6 > 2 1 3 4 > 30 1 -0.34 10 0.06 11 -0.12 12 0.42 13 0.03 14 0.49 15 -0.12 18 0.49 19 -0.14 2 -0.34 20 -0.04 21 -0.15 22 -0.15 23 1.16 24 -0.15 25 -0.15 26 -0.15 3 -0.34 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.14 > 3.2 > 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 18 cation 3 8 16 17 hydrophobe 5 6 7 15 18 20 rings 6 19 21 22 24 25 26 rings 6 5 11 12 13 15 18 rings 6 8 9 10 11 13 14 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363694C00000002 > 82.6155 > 47.501 > 10162869 55 18342472448496970939 10165383 225 17329176584084588380 10369192 42 17055541538383261416 10759866 29 18042120956284612218 11582403 64 15216664028830081669 12011746 2 18343017779291704799 12054548 360 18338799021795405612 12173636 292 18053101718486601148 12403814 3 18408608045639856490 12422481 6 17975162879780305697 12553582 1 18336821000213473682 12633257 1 17917720097209023874 12714826 92 18410286987274118088 12788726 201 18113894936066825624 13140716 1 18270677709460424970 133893 2 17175448812517982029 13583140 156 16881618237273153936 14251751 93 18189051998055358986 14363568 33 17974306600803915161 14713325 29 18191594047263551992 14910302 57 18059031501202328518 14955137 171 18122088608597262467 15219462 58 16660646228823139384 1601671 61 18409456881944474089 16945 1 18060429014113105659 17357779 13 18338780278658261989 1813 80 18188767395698839689 19591789 44 18199754648086964834 20600515 1 18058468623508950332 20691752 17 18264756839350197298 21029758 27 18262808474664786403 21033648 29 18131345332894021435 21285901 2 18271536307502948695 21330990 113 18342748381436080385 22182313 1 18128252286426249238 22907989 373 18334853866595502260 23419403 2 16406130344789885587 23557571 272 18261678081952997100 23558518 356 17972607580080811963 23566358 2 17985272872345014206 238 59 17696441045488057397 2748010 2 18126823096939270592 350125 39 18194690254695767646 352729 6 17764584322560057282 4409770 3 18264756684409198991 46194498 28 17041147852532286327 5080951 261 17273102810171871510 5845 1 9652728737731249421 6287921 2 17622159487498668376 6992083 37 18269842067838425635 81228 2 17970924271139933465 90316 7 18192966396387918570 9981440 41 17621833727214402448 > 492.43 7.29 3.91 1.47 5.9 2.51 0.05 -2.65 0.67 -3.48 -1.41 -0.11 0.67 0.9 > 1093.401 > 265.4 > 2 5 10 $$$$