54687868 -OEChem-04242418243D 39 42 0 0 0 0 0 0 0999 V2000 2.2594 -2.3579 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 1.9674 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 0.1928 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -1.2292 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -2.0874 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -0.1812 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -1.5050 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.7572 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 1.0719 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 0.3730 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 -1.8044 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -3.4819 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 -3.1876 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 -4.0270 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 1.0246 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 1.9744 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.5186 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 0.7514 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 1.8798 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 2.8297 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 1.0423 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 1.2753 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 2.7824 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 1.4207 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -1.1964 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -4.1796 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -3.6034 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -5.1045 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 0.3393 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 2.0171 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 0.2289 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 0.6447 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -3.1304 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 1.8454 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 3.5310 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 1.1558 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 1.5701 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 3.4485 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 1.8286 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 54687868 > 0.6 > 1 2 3 > 39 1 -0.53 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.45 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.12 5 0.03 6 -0.01 7 0.05 8 0.62 9 0.12 > 2 > 6 1 1 donor 1 2 acceptor 6 10 17 18 21 22 24 rings 6 3 4 5 6 7 8 rings 6 4 5 11 12 13 14 rings 6 9 15 16 19 20 23 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342787C00000001 > 104.466 > 30.47 > 10165383 225 18339936925846015025 10411042 1 17689999363449431870 10493431 412 18411706465291479009 1100329 8 18195242218212899954 11115154 58 17556837429675721919 11135609 187 18337376151276984333 12107183 9 18191009133337931602 12173636 292 18410851045091686063 12236239 1 17460300274196009898 12390115 104 18342752809494790449 12553582 1 18047753985786466571 12788726 201 18047197637445172822 13004483 165 17907294708490822783 13140716 1 18265612091597554883 138480 1 17185594620493237887 13965767 371 18042674032066112716 14178342 30 18337662122545753426 14790565 3 18196382419917759024 15230672 131 18336272228992160398 15961568 22 17546156871917103672 16087824 20 18339079402653188919 16752209 62 18337665442392118074 16945 1 18265894846432230470 16988056 13 16604890813963750532 17138139 8 17769614803627918935 19591789 44 18266467511960365031 19784866 34 18269834225033308465 204376 136 18338517435128517625 20739085 24 17975433316390722448 21033648 29 18341043025959437352 21065201 7 18341896355131233098 21120745 212 17831599925598331765 21236236 1 18340768251404923268 21796203 349 17259372984889639515 22149856 69 18119270380825336737 22182313 1 18268168524898973031 22224240 67 18343032069270781065 22907989 373 18191579967986125661 2334 1 18410572872860955727 23557571 272 18129676316992341196 23558518 356 18045785851567286320 23559900 14 17614840708934626081 23929065 36 18055327366212129786 25147074 1 18336812126716464962 2748010 2 18337682905644897039 283562 15 18194112143149355234 3091708 16 9340742154657571907 3178227 256 17905904577705901595 350125 39 18339083808334527681 3729539 64 17764054392584935238 458136 41 18195536882943856025 469060 322 18118418451827111867 495365 180 18049147879062881933 5048184 11 18410013208504469552 5252454 2 18410859828284378096 59755656 520 18342749481158821552 633830 44 17772477781156030045 7399639 24 18117002074982463757 7808743 9 18336551607428588396 81228 2 18192996143331754659 84936 182 17912638004178822921 9862522 239 18041552564233275605 > 477.19 9.17 4.41 1.06 8.01 3.99 -0.06 -8.24 -0.59 -5.48 0.35 0.35 -0.58 -0.02 > 1069.327 > 250.8 > 2 5 10 $$$$