54649361 -OEChem-04262413433D 78 82 0 1 0 0 0 0 0999 V2000 -2.5950 -3.8180 -0.5495 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.7695 -4.3861 -1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -1.1770 2.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 0.4231 -2.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -2.7578 -0.4045 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5352 0.9640 -0.6336 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 0.9320 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6224 1.0490 1.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -1.3098 -0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1808 -0.6890 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -2.9085 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -1.6153 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -1.1347 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -5.0791 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 0.5851 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -1.2773 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.0258 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -1.3723 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 1.6431 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -6.0116 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 -5.8675 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -4.3737 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 0.4767 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 1.3957 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 1.0705 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 0.7889 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 0.4827 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 2.0570 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 3.0805 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 2.2526 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 3.5185 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 2.6035 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 3.3752 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 4.8387 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 0.5009 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 3.6901 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 3.2763 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 4.7477 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -0.8903 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -3.0624 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -3.7045 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.1147 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -1.7234 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -1.9931 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 -2.3833 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -0.6645 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -6.7293 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -5.5190 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -6.6033 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -6.6485 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -5.2168 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 -6.3560 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -5.1427 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -3.7188 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -3.8800 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 2.4893 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 1.1514 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 0.5678 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 2.1409 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8889 1.2343 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 -0.2908 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -0.6099 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 0.7035 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 1.5900 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 1.9405 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 1.6336 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 2.4420 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 3.0348 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3029 3.2167 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 -1.3092 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 5.3471 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 5.3743 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 0.7317 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 0.9554 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 -0.5862 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 4.4819 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 3.7484 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 5.6030 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 3 18 1 0 0 0 0 3 70 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 28 2 0 0 0 0 19 30 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 36 2 0 0 0 0 30 37 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 38 2 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 38 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 M END > 54649361 > 1.2 > 1 11 21 6 23 19 26 27 7 18 25 22 10 14 8 12 4 3 20 2 28 13 17 5 16 15 24 9 > 39 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.4 18 0.28 2 -0.5 23 0.54 24 0.3 25 0.3 26 0.27 27 0.27 28 -0.15 29 0.03 3 -0.68 30 -0.15 31 -0.17 32 0.14 34 0.14 35 0.27 36 -0.15 37 -0.15 38 -0.29 4 -0.57 44 0.15 5 -0.6 6 -0.62 64 0.15 65 0.15 7 -0.66 70 0.4 76 0.15 77 0.15 78 0.15 8 -0.81 9 0.41 > 10.4 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 8 cation 4 14 20 21 22 hydrophobe 5 31 32 33 34 38 rings 5 5 9 10 11 12 rings 6 19 28 29 30 36 37 rings 6 6 10 12 15 16 17 rings 6 7 8 24 25 26 27 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E21100000001 > 123.614 > 55.903 > 10074138 170 18338778092583244320 10290309 65 18267038179664049275 11062273 23 18341906237181367062 11136131 41 18117271455357694707 11607047 74 17764576634937947005 11991303 11 18407759222832129196 12608794 3 18198080234081190897 12788726 201 18189350128572202946 13140716 1 17982751949547745062 13165054 49 17841681253282190710 14784336 7 17334778582922105822 15200665 1 18335431144781128132 15444296 8 18194395821707623842 15775530 1 17771657605806424510 16993438 75 18343012337246407359 19304144 158 17897439485762543493 19319366 153 18125429814328992141 20642791 105 18410853300034386548 21133410 221 17557676313417664064 21304303 282 18410844456680926071 23929065 36 18270384118359522196 3886686 26 18266737975290145554 4149490 64 17827646842790996665 4366758 6 18265040350057185700 4409770 3 18409452513909928073 504843 32 18335417945951099293 5080951 261 17703782661073915150 57527295 17 17913749654413416405 59444896 2 17898258690121486315 6058803 2 17896325886636053812 6695519 79 18053688909736491393 9961470 85 18339920390944657286 9981440 41 18336549296556296265 9982175 41 18341043091317194136 > 748.34 13.15 8.87 2.17 23.55 12.54 -0.42 -16.94 -0.9 -16.74 -0.71 0.87 0.04 2.22 > 1592.202 > 422 > 2 5 10 $$$$