3945305 -OEChem-03282412103D 37 39 0 0 0 0 0 0 0999 V2000 -5.6519 -1.3858 -1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6574 0.0571 0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -0.4268 0.3928 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3109 -0.4215 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.6325 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.7493 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 1.8062 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 1.8643 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 -1.5569 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -1.6424 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 0.7514 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.5608 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 -1.5365 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -0.3863 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 0.1986 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 0.1588 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -0.6018 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 0.8838 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -0.6383 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 0.8472 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3271 0.0861 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 2.6763 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 2.7834 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -2.4829 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -1.9169 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.5373 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -2.4299 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 0.8172 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 1.6374 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -2.4187 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -0.3751 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -0.0862 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 -1.1704 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 1.5108 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 1.4180 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4597 -1.6009 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1604 -0.1974 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 36 1 0 0 0 0 2 21 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 3 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 1 3 1 M END > 3945305 > 0.6 > 3 1 5 6 2 4 > 33 1 -0.53 10 0.49 11 -0.15 12 -0.18 13 -0.15 14 -0.15 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 0.36 5 0.39 7 -0.15 8 -0.15 9 -0.15 > 2 > 5 1 1 donor 1 2 donor 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 4 6 9 11 13 14 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 10 > 003C335900000003 > 83.0349 > 25.406 > 10 15 14333116473843243250 10299344 5 18343867714258916511 10366900 7 17167859751161011497 10595046 47 18343865545353250904 10912923 1 18202288017218824857 11315181 36 17775567554985212137 11545043 162 16128650877834862355 11796584 16 16630811014993935814 12107183 9 17621889690596019353 12166972 35 18342740736284147552 12236239 1 18273497879164794976 12516196 113 18343018887419952848 12596602 18 17632855343429829082 12616971 3 18413110571931493997 12730499 353 17458347442217701818 13167823 11 18342737433770073655 13533116 47 18341894074445524922 13685833 64 18040159513349997249 13862211 1 18261387803069101482 14170010 4 18187366554041117100 1420 363 17240205425856138433 14341114 176 18261117369693516941 14386348 63 16732704947857051081 14849402 71 18058442270413211856 15183329 4 18412543206187235703 15188451 53 16127796578938045293 15250474 111 18201428216395970639 15348495 7 14764053610392820895 15475509 35 15840715063989741774 15788980 27 18334293149840159205 17834072 33 18342738524438617649 17844677 252 17967255277910333173 17857418 61 18343018895724706391 18681886 176 17988920106942953112 19489759 90 16487257660448782073 200 152 18409166601957824153 20028762 73 18342734092587094358 20612939 158 18260269680936614284 20645477 70 18186801349145307042 21033648 29 17313371353443132877 21033650 10 17415593997729088472 21267235 1 18336270038336695254 21623969 137 18113628875706992131 21641784 216 17531544070420851916 21709351 56 18334010566952011389 220451 1 18343868822413057503 22061861 79 17675922088392228623 221357 26 18113612378637400804 23402539 116 18060136535751896901 23522609 53 18198370452910449249 23536379 177 17775006778000243376 23557571 272 15625955200480861840 23559900 14 17894914082860392097 23569914 152 16742787276295482943 29717793 49 18272370866887783884 3004659 81 18130794468725466660 314194 84 18408604734399530082 335352 9 18260835913125621590 345986 75 18267293253866993808 34797466 226 16702306780323622272 351380 3 18343015588473489382 4073 2 17822582710331929994 4340502 62 15719389543268607888 46194498 28 17095244739583230588 465052 167 18411423903883098054 5104073 3 17417814019390662499 5281201 14 17676485034214330436 5385378 56 16127831668779025695 542803 24 17989488519604274773 559249 180 18131066026991845583 602551 16 16415186923157028566 67856867 119 18059008509483146385 7495541 125 16988558043596968056 > 415.45 16.07 1.61 1.01 8.6 0.01 0.06 -3.33 0.96 -1.67 0.02 1.18 -0.11 -1.57 > 919.168 > 224.3 > 2 5 10 $$$$