54715995 -OEChem-05142401213D 45 47 0 0 0 0 0 0 0999 V2000 -5.8050 -1.5822 -0.9268 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -3.2344 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 1.5292 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 0.3412 0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -0.6436 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -0.8198 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -0.2921 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -0.9238 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 0.4599 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -1.9915 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 -0.0853 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -2.0454 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.5716 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.0983 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 0.3023 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 1.8354 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 2.4957 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -1.8310 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -0.5292 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 3.0233 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 3.6837 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -1.9947 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -0.6929 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 3.9474 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.4257 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 0.1235 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -1.5679 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -1.0947 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 0.6195 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 0.7017 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -1.0043 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -3.0237 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 1.2377 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 0.4432 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -0.4768 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 1.1329 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 2.3003 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -2.2754 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 0.0259 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -3.9275 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 3.2298 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 4.4024 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -2.5631 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 -0.2540 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 4.8724 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 40 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 54715995 > 0.8 > 1 8 9 6 4 2 5 3 7 > 33 1 -0.19 10 0.08 12 -0.15 13 0.12 14 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 -0.57 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.45 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 6 -0.12 8 0.08 9 0.62 > 5 > 6 1 15 hydrophobe 1 2 donor 1 3 acceptor 6 13 16 17 20 21 24 rings 6 14 18 19 22 23 25 rings 6 4 6 8 9 10 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342E65B00000001 > 82.9533 > 30.446 > 104564 63 18342735183233610289 10670039 82 18335991896322944588 10871710 139 18337398153460160604 11578080 2 13624405375743805605 12035759 4 18260276273532104748 12236239 1 17274541044189548619 12553582 1 18269257093071462975 12788726 201 18335974285954977771 12954195 1 18271815575420116260 13134695 92 17985534788087949273 13140716 1 18122608712078687170 13540713 5 18191583043657787666 13583140 156 13901913267204044379 13631057 29 18341609304722502268 13911987 19 18260548969506309766 14178342 30 18194943181240834968 14508225 48 18411417349309771845 14866123 147 17689704265416525507 14955137 171 18122916583697415515 15183329 4 17968104080578035318 16087824 20 18339362947656560057 17357779 13 18270949215696325693 1813 80 18201449119995726293 21049683 271 18042689579984614999 21120745 212 18340778078022019573 21236236 1 18341052930717374152 21267235 1 18342461495254653475 21641784 216 18333739000549223012 21792961 116 18040433299993103723 22122407 14 14996577226356087710 22907989 373 18267291037247221821 23175994 123 18337667641821250207 23227448 37 18121786028219661996 23558518 356 17973719182057883483 23559900 14 18191017000741954208 23569914 152 17265238879143743422 249057 3 18200018677898601959 25147074 1 18190456061492994026 266924 87 18336826390413533758 283562 15 18410573972467224066 350125 39 18412267224922479320 469060 322 18334016081452675104 5171179 24 17988072404521005264 59554788 170 18270397316968258456 6438718 38 17916011362050845901 7164475 11 18266449919389166266 7237137 82 18413111632688442764 81228 2 18264756693389614865 > 490.49 10.61 4.08 1.26 14.07 3.81 -0.29 -4.6 -5.06 -3.85 0.56 -0.03 0.16 -1.24 > 1059.34 > 269 > 2 5 10 $$$$