14687 -OEChem-04242421553D 50 53 0 1 0 0 0 0 0999 V2000 4.7325 -0.7590 -0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 -0.1066 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 0.7877 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3091 -0.3646 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0893 0.8996 -0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 -0.4354 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6031 -1.6867 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -0.1429 0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4652 1.9899 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -1.6638 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -0.3807 -0.5306 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8900 1.4006 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 2.0752 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -0.2400 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 0.8704 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 2.1691 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 -1.6756 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.5069 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -0.6372 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 0.8442 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -0.3975 0.6865 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0116 -1.0398 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 0.5917 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 1.0739 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.5489 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -1.8838 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -2.5318 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 2.7350 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 2.4884 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -1.7018 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -2.5869 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.3061 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 1.7265 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 1.7831 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 3.0176 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 1.9606 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -1.0958 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -0.2151 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 0.6632 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.4250 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 2.9934 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.9807 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 -2.4924 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 -1.2886 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 -2.4464 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 1.7664 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -1.7117 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8496 -0.7426 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 -1.3970 3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 0.5620 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 47 1 0 0 0 0 2 21 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 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 16 1 0 0 0 0 15 20 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 3 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 14687 > 0.6 > 1 > 14 1 -0.68 11 0.14 15 -0.28 16 0.14 19 -0.2 2 -0.68 20 -0.29 21 0.42 22 -0.18 46 0.15 47 0.4 49 0.18 50 0.4 8 0.48 > 2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 5 3 4 8 9 12 rings 6 11 15 17 18 20 21 rings 6 3 4 5 6 7 10 rings 6 5 6 11 13 15 16 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0000395F00000001 > 60.9446 > 45.764 > 10062212 137 18410848902114267839 10366900 7 18113910350519782539 11132069 177 18202001023525402887 11796584 16 16732697242865233163 12236239 1 17894634725655576884 12403259 415 17775560914923632896 12403814 3 18114181922024776957 12553582 1 18411695478532637557 12633257 1 18411416219954340883 12788726 201 18408892806192981929 12839892 36 18339910533208716707 13140716 1 18268986660223178579 13224815 77 18410855468855376421 13533116 47 17603579707936803915 13583140 156 17677029309575874460 13675066 3 17561081397374117197 13862211 1 18411415129412585631 14081887 123 18130499747900634833 14178342 30 18125720089176753192 14341114 328 18410292523249715611 15196674 1 18341334487055811853 15342168 16 15266198402087218224 15536298 74 18130515192550264069 15788980 27 17167857569728860887 16945 1 18340206271871673820 17349148 13 18259702298270851659 17492 89 18262515888275995594 1813 80 17748834011844978509 18681886 176 18342180011898758124 19050596 39 18409166619211474707 19141452 34 17988928903215570495 19784866 240 16805600313773278098 200 152 18060418045494138127 20028762 73 18201715193247016447 20261772 1 18273214213807511055 20715895 44 17901093128251403397 21033648 29 17131255879690843162 21267235 1 18340499919176032887 21421861 104 18261674761901462850 22182313 1 18058450898152384205 22646028 1 17894628140943269371 23402539 116 18343297094068878767 23503953 91 18131347535842809377 23557571 272 18059301971781658141 23559900 14 18129105519954374070 2748010 2 17983012246045903406 2871803 45 18409448089871917893 296302 2 14333120901231488027 3004659 81 18334297569519710381 3286 77 17967526857287408268 335352 9 18413393120154020525 34934 24 18412825785761838503 350125 39 18412548729911245732 3680242 22 18336830801486936931 4072396 5 18411411796259481547 4340502 62 17095519647728985968 465052 167 18259989275000481018 474 4 17387139878322276412 495365 180 16272205301968939742 5104073 3 18339645654623376683 5374978 207 18410009948629436817 59755656 215 18339649940405281951 7064713 232 18060140925266190609 7097593 13 17754442470171228938 9709674 26 18341341040970586663 > 441.01 10.47 2.06 1.33 7.36 0.56 -0.33 -1.95 -2.78 0.23 -0.01 -1.87 -0.47 -0.61 > 943.436 > 241.6 > 2 5 10 $$$$