49783219 -OEChem-05102419093D 41 42 0 0 0 0 0 0 0999 V2000 -3.7221 -2.5137 -0.3862 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 -0.8235 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 2.0039 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -0.2981 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 0.3728 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -0.2259 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 1.2371 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 1.3461 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.7673 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 0.0753 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -0.4837 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -0.5099 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -0.3341 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 0.8308 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 -0.6328 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 -0.1810 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -1.3452 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 1.0288 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 -1.2994 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 1.0745 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 -0.0895 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 2.2350 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 2.1843 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 1.5724 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.5769 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 1.5736 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 0.2299 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -0.7659 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -1.3491 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -0.7230 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -0.6242 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 0.6974 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -1.0199 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 0.0439 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -0.5109 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 -1.6606 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -1.1426 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 1.9710 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2405 -2.2058 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 2.0160 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2988 -0.0539 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 49783219 > 0.8 > 1 30 71 10 70 82 79 16 55 84 35 80 91 87 81 72 11 56 85 69 21 83 31 54 20 66 49 74 60 73 68 57 14 6 29 37 77 46 24 88 15 90 76 67 48 4 53 75 92 36 62 51 22 52 27 63 42 26 89 5 2 50 39 61 12 78 45 40 44 32 65 23 58 9 18 38 19 59 8 34 47 28 64 17 7 13 3 43 86 25 33 41 > 24 1 -0.19 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.57 31 0.37 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 -0.73 6 -0.55 7 0.3 > 7.2 > 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A1B300000001 > 40.7695 > 35.573 > 10 15 17489579078947846706 10670039 82 9151183060047429306 11089746 13 11671773871520186226 11724838 91 14764338367019801909 12236239 1 17821732727740659117 12507557 5 14908178677351997267 12596602 18 17847057787975055130 12616971 3 17894638066923875061 12670543 26 11963385228847653576 13403585 85 17704071772555264601 13533116 47 17676210191168414212 13668630 136 15936412238584343667 13862211 1 17530680992273120442 14251751 18 18410855468718102889 14251752 14 17240758450430425789 14251764 18 18410293644046113120 14341114 176 17203328901588888312 14528608 73 9655573002513406003 15183329 4 12179836183097767460 15188451 53 18201150066277470959 15301273 46 17632861906825581196 15348495 7 17774715467437889338 15537594 2 17967809431628268539 17492 89 18049445048293262291 17857418 61 18259984881496687823 1813 80 17748833998791174245 19489759 90 17918277537457693985 19784866 140 15574429912233671300 19784866 240 17385443202466647832 200 152 16877663448203051060 20281389 69 12535628254599890442 20645477 70 14851883630312230528 21033648 29 16630233702321671465 21315763 178 18040710346947748418 21637258 2 17676198066306497112 22061861 79 14996282522046530970 221357 26 13984659260925329951 22224240 67 16845281753244980926 23035841 295 18113337500682665595 23402539 116 16877941607554621725 23522609 53 17824572736253320708 23559900 14 18130801087243910501 26918003 58 17847064385018109657 2767999 5 12247677166943481946 2838139 119 11095880484338782674 29717793 49 16370725903188219918 300161 21 11959735941333967933 3004659 81 18261123979927676516 3009799 131 13840265888840877196 312425 54 18202286861904387906 3472631 163 11527653220567540642 351380 3 17821726134912949987 3545911 37 11025797600494324549 4340502 62 18059850654703236326 46194498 28 13623536766127532206 465052 167 17458352943738589194 5104073 3 18198636604244759537 5364581 5 17630310055368240144 559249 180 18260265240346235067 59682541 35 18201711891244353456 59682541 52 12468624016018948320 67856867 119 18264212580857344348 > 398.21 17.5 1.58 1.28 3.24 0.18 0.14 6.77 -5.88 -1.62 0.11 1.86 -0.04 -0.92 > 822.77 > 226.3 > 2 5 10 $$$$