60129529 -OEChem-04252409403D 62 65 0 1 0 0 0 0 0999 V2000 -1.4327 0.7170 2.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -0.4654 -2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 1.5647 1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 2.3784 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 3.2188 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 0.3078 0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 3.6191 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -2.3358 -1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -2.1520 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 1.1043 -1.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.0306 0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8157 0.4751 0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8494 -1.6725 -0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3292 -1.3247 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -0.5092 0.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5322 -0.7161 -1.2507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9696 0.6288 -0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2671 0.9286 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 0.9680 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 1.3723 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -0.9139 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 1.8714 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 0.0510 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 1.4183 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4641 0.6628 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 -3.1501 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -2.7032 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -0.4054 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 2.2915 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 0.4797 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 1.8243 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -1.7972 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -2.6112 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 -4.0946 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -1.5188 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -2.5346 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -1.1220 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -2.3965 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.7178 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 -1.2049 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 1.4501 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -0.9403 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -1.9303 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 1.6587 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 0.0790 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -3.8845 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -2.7035 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -3.7132 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 -1.9651 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 -3.4686 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6522 -3.1852 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 3.3821 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 1.3775 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 1.1653 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 0.1398 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 2.4992 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 4.0416 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -2.4699 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4579 -2.2090 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -4.2530 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -4.5466 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -4.6189 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 2 16 1 0 0 0 0 2 45 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 52 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 57 1 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60129529 > 0.8 > 7 25 26 52 35 50 2 8 30 17 45 31 40 46 18 24 3 29 22 19 32 49 12 47 4 34 54 48 21 37 9 33 42 28 15 14 43 36 1 10 55 51 16 27 20 13 23 44 39 41 11 5 53 6 38 > 39 1 -0.68 10 -0.8 12 0.4 13 0.27 15 0.14 16 0.28 17 0.12 18 0.45 19 -0.12 2 -0.68 20 0.49 21 0.14 22 0.05 23 -0.14 24 0.03 25 0.57 26 0.27 27 0.27 28 0.09 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.42 33 0.06 4 -0.57 44 0.4 45 0.4 5 -0.53 52 0.45 53 0.37 54 0.37 55 0.15 56 0.15 57 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 5 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 17 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 16 17 18 rings 6 11 12 14 15 19 20 rings 6 15 19 21 22 23 24 rings 6 23 24 28 29 30 31 rings > 34 > 4 > 2 > 0 > 0 > 0 > 1 > 405 > 039580F900000007 > 109.381 > 91.457 > 10622 236 17987212560737480182 10835480 77 18339355365794135724 11135609 12 18042698380193191507 12107183 9 18126295133895262960 12236239 1 17988642982678741197 12422481 6 17846233106619250855 12788726 201 18201432524654129521 131258 43 16844193181632098948 13140716 1 18340498802009620048 13224815 77 18130796714597606408 13533116 47 18131068225624938288 13782708 43 17749398087259536675 13811026 1 18409442609451755278 15001296 14 18261106349251028186 15183329 4 18273214175094562468 15196674 1 18339361971395288477 15361156 5 18114476629579598116 15420108 30 17121152265427479944 17349148 13 17988928851111356168 17492 89 18339646740881434330 17844677 252 18341339980171608598 19958102 18 18186794803599836911 20028762 73 17988075583229321006 20511986 3 17988064686754410796 21033648 144 18408880750166794117 21033648 29 18127681836800423208 21033650 10 16588299441588187228 21279426 13 18335417954588461159 22393880 68 18186513319600142235 23559900 14 18410851074998279352 3004659 81 18333733486354351374 32027 91 18336540509153837986 335352 9 18410293571300753365 3633792 109 18341043018265716717 3729539 64 17897156919262304203 4015057 19 18272080622031291057 404807 14 15475108591972300583 4073 2 18262241131049362474 4144715 1 18261682557483441179 460360 51 18338817683290896804 463206 1 18190187780672056778 50009960 94 18115283654346733850 5081480 168 15574719143994854135 5104073 3 18343588438648230026 6695519 79 17623865921261095696 9709674 26 18336833103367990898 9981440 41 17477473674548262256 > 642.79 14.72 3.85 1.28 2.03 1.52 0.09 4.66 1.13 4.21 -0.79 -1.36 0.24 0.9 > 1404.625 > 345 > 2 5 10 $$$$