4338109 -OEChem-04182413053D 41 43 0 0 0 0 0 0 0999 V2000 2.2801 -1.3119 -1.6819 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 2.1123 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 2.4589 -0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 0.0231 1.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 1.6797 -0.6339 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 0.2012 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 0.3911 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 -1.2541 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 0.7327 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 0.3894 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -0.6159 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 1.2295 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 0.9187 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3139 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -0.9826 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 -0.9558 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -1.4531 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 1.5329 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4415 -1.4232 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 0.5147 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -2.0678 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -0.5709 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -1.8628 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1394 0.5403 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 0.8350 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3038 -0.2278 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 1.4375 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 -1.8990 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 -1.5943 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.2823 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -0.9308 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -1.6418 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 -2.5001 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 2.6467 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 -0.8138 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5173 -2.4694 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4017 -1.1283 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 1.5167 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -3.0878 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -0.4073 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 -2.7112 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 4338109 > 0.8 > 9 4 17 19 26 31 23 5 30 8 22 14 24 10 21 28 7 20 25 16 2 1 15 27 11 6 18 29 3 12 13 32 > 29 1 -0.2 10 0.09 11 0.1 12 -0.15 13 0.54 14 0.09 15 0.1 16 -0.15 17 -0.15 18 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 -0.55 7 0.3 9 0.12 > 5.4 > 8 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 14 15 20 21 22 23 rings 6 9 10 11 12 16 17 rings 7 1 5 9 11 14 15 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 004231BD00000009 > 72.2865 > 40.609 > 10498660 4 10735579316052076738 106641 1 18342449362208932426 11719270 70 18273495663700558223 11724838 91 18273209824472305718 11796584 16 16008754632035499323 11858739 19 16370725928773459379 12403259 118 18340770338749044857 12403260 363 18409172091158357725 12596602 18 17704071759543846835 12633257 1 18335136505898460330 12670543 26 11891335339880925467 12730499 353 13110968634276386116 12916748 109 15267068038412060691 13533116 47 18259705605332184480 13583140 156 17894901885031575447 13862211 1 18410855469467267095 13911852 28 17897439489445087162 13914758 101 17894905197411540669 14211702 104 18262809578851904659 14251764 18 18412544331821964920 14251764 75 14187854597928962418 14366163 111 11743836950020289442 14848160 23 17603871126474739963 15183329 4 12179840607236004635 15188451 53 18187639180873306915 15210252 30 11167644487556259882 16752209 62 12685087081881501580 17349148 13 18411426094136882381 17857418 61 18410293618851478363 17959699 21 11599731644585073627 1813 80 16878230766770832156 18222031 100 15068627080134738948 19377110 9 17418086629322693759 20028762 73 18343021073453480799 20567600 234 17632287999445354002 20567600 75 17167858669314367727 21344244 78 18411407415688817608 21637258 2 16153706475904701186 22061861 79 17385441033988328231 22079108 93 16630521843309151383 22149856 69 17274280404552884723 2215653 11 12973890312197140995 23081809 10 18410020948805826129 23559900 14 15647350661733229789 25147074 1 18270675501646515158 2838139 119 14404885974365022410 29717793 49 13912323473423921522 3472631 163 15554152749407292432 34797466 226 14836127693052505369 4340502 62 16774080665474136855 465052 167 18260555498130340858 474113 269 17823960287060061131 5104073 3 18338250301300959601 6913067 236 18408886226935586735 8509985 295 18343867718670045480 8988823 20 18040716991172230924 960060 61 10881408646675887602 > 455.48 15.98 2.12 1.35 23.63 0.25 -0.19 -5.09 -4.87 -1.18 0.4 -0.83 -0.24 -1.55 > 964.656 > 254 > 2 5 10 $$$$