53383345 -OEChem-04252410313D 53 56 0 1 0 0 0 0 0999 V2000 0.3686 1.0855 -2.7392 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -0.1260 1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 1.3564 0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 1.5160 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.5304 -0.3584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -0.2398 0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -1.7906 0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 -0.4191 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 0.1187 -0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0734 -0.1072 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.5882 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -1.9068 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8121 -0.5296 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 -1.7005 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 0.7856 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 0.1982 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -2.5054 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -0.5329 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 1.9933 -1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 2.5405 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -2.6828 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -3.8656 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 0.1986 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -4.0359 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 3.3506 -2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 3.8979 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -4.6286 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 4.3029 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -0.2109 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 0.9278 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 1.9521 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -0.2965 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 -0.1901 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6293 -0.6670 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -1.3786 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 0.3720 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0115 -1.9211 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -2.5615 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 -1.6398 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 0.7130 2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 1.7232 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 0.8731 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 2.2902 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -2.2891 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -4.3378 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -4.6269 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 3.6655 -3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 4.6401 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -5.6811 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 5.3598 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 -1.2039 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 0.9938 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 2.9940 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 29 2 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 53383345 > 0.8 > 1 57 28 76 40 68 58 9 45 13 42 37 55 73 56 51 79 38 49 32 72 52 60 74 25 3 35 64 27 69 63 48 61 78 47 12 22 65 23 39 54 77 66 43 24 19 30 67 46 34 62 21 59 44 14 18 75 33 8 70 50 6 31 4 20 53 11 16 26 7 5 10 15 41 17 2 29 36 71 > 40 1 -0.19 10 0.57 11 -0.14 12 0.12 16 0.63 17 0.18 18 0.53 19 0.19 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 33 0.37 4 -0.28 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.63 8 0.3 9 0.5 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 4 8 13 14 15 hydrophobe 5 4 23 29 30 31 rings 6 11 19 20 25 26 28 rings 6 12 17 21 22 24 27 rings 6 5 7 12 16 17 18 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90B100000001 > 92.3608 > 50.796 > 10165383 225 18201440302876293064 10493431 412 18130505339906174522 1100329 8 17763733695697754119 11115154 58 16479903246151612359 11227688 84 17121418338683798007 11297750 10 17832437401493074103 11513181 2 17418099844785077599 11578080 2 17908723742704792576 11763715 3 15647910197599016540 12293681 160 15455656680592878869 12422481 6 18334858311712105752 12930653 34 18270963419069200049 13140716 1 18192988451261241610 14028597 1 16321200969846856154 140371 6 18261968370894130577 14400156 266 17909548698479068278 14840074 17 18335421326280128676 14955137 171 18118136976317247780 15324884 4 18264506000660188423 15420108 30 18050015689921317549 15775530 1 17904764379762850183 15840311 113 17770804338102905345 17980427 23 18264775535595894939 18365409 1 17843960580158929191 18393751 57 18339634659311893970 1979834 28 18339381711624209043 20642791 13 18261672555021612185 20739085 24 18410020952610319647 21703447 108 18047465634999833475 21756936 100 16988552537865502666 22182313 1 18264486195985088556 229495 10 17986940856915978527 23557571 272 17896610487636331143 23559900 14 18046640996592897095 25019877 29 17703229645227044414 255183 313 18271514412134265202 3187 122 18040711437795978108 3380486 145 18190157152584353636 3493558 16 17842289064285518833 376196 1 17251976638815200908 392239 28 17631178652807129547 394222 165 17537756508295910069 4340502 62 17917999407564551659 469060 322 18267560550882216903 5171179 24 17981046306418646983 552612 73 17979089192879768012 6004065 56 18337104687852624883 621550 34 18340487764028292531 7399639 24 18339075986829550154 81228 2 17753070305835489793 9925002 15 17978224190639644692 9981440 41 17763982988653145632 > 598.14 8.64 5.52 2.2 1.06 1.7 0.21 -1.19 -9.05 0.19 4.36 -0.68 -0.81 1.99 > 1317.766 > 320.5 > 2 5 10 $$$$