60396552 -OEChem-05042420413D 56 57 0 0 0 0 0 0 0999 V2000 1.2229 -2.8338 -0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -1.5382 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 2.6578 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 1.1780 0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 0.3317 0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -0.9052 -0.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -1.1088 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 1.0522 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 0.8421 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -1.6509 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.5542 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 0.5592 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6299 1.0409 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6564 1.2257 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -1.6066 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -0.8247 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.3213 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.6665 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 0.7016 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -1.4151 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 -0.7956 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 1.3211 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 0.5724 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5124 -2.1298 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 3.0558 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 1.7037 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -1.3120 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -1.6624 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 2.1249 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 0.9340 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 1.9327 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 0.4410 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -1.5651 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 -2.7150 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 1.0623 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.8065 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6494 -0.5207 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5561 0.5527 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6140 0.8064 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 2.1234 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 0.8168 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6611 1.0596 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 2.3077 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 0.0944 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -2.2686 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 1.3210 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -2.4828 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3762 -2.6805 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 -2.8305 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.3592 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 4.1471 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 2.6422 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 2.7338 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4706 2.1527 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7924 2.4777 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 0.9062 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 60396552 > 1 > 1 46 69 23 27 54 35 34 37 33 64 68 60 58 44 32 72 11 52 47 70 67 30 12 56 18 66 19 45 48 6 40 10 14 26 20 51 28 21 57 65 61 5 22 63 9 2 49 31 59 13 3 55 50 25 38 62 41 16 4 53 15 71 17 29 7 42 39 24 36 8 43 > 27 1 -0.57 10 0.3 11 0.3 15 0.62 16 -0.14 17 -0.18 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.28 25 0.28 26 0.28 3 -0.36 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.66 7 0.27 8 0.27 9 0.27 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 12 13 14 hydrophobe 6 18 19 20 21 22 23 rings 6 5 6 7 8 10 11 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0399940800000001 > 93.9434 > 40.606 > 10 15 18260832583254797352 10369192 42 17632863031616435327 10411042 1 17905328782413373443 10674148 151 18334009507434512786 10835480 77 18343582906862110441 11315181 36 17530966929747368195 11646440 116 17703796959220302432 11724838 91 18340484568926279646 12596602 18 17967527952910056344 13073987 5 18260264118938200106 13403585 85 18408040706350957069 13685833 64 11602821302835584838 13911987 19 17274819134636694871 14251764 18 18114180861104421082 14849402 71 17459198537696872756 14933364 13 18343023289740117650 15419008 145 18187351105534643304 18608769 82 18271242823765893090 19611394 137 17970921191627498371 20281389 69 18411979170546020192 21033648 144 18340765932354854933 21033648 29 17896043135647646653 21130935 74 18411703149350529538 21307412 95 10231457594388655001 23035841 295 10375876272862779598 23559900 14 17908421360033351215 249057 3 9799695896114493147 3411729 13 18408603635563583554 3663271 9 18040429976162618538 4073 2 18334304162179095627 4325135 7 18131631222981339999 465052 167 12612754606132643282 5104073 3 18335991865826189939 5385378 56 18339927018005251162 59682541 35 18341897449789127643 59682541 52 16486987159546166500 636775 72 18201440242779354609 > 501.63 23.48 2.67 1.07 27.01 0.44 -0.01 8.67 5.76 -3.62 -0.73 0.04 0.55 0.9 > 1024.184 > 292.9 > 2 5 10 $$$$