5328779 -OEChem-05072406433D 36 37 0 0 0 0 0 0 0999 V2000 -5.8577 -1.3590 0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4882 1.1545 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.4691 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -1.3381 -0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -1.1731 -2.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -1.6299 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -0.4728 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 0.2913 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 -0.3728 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 0.4873 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -0.0111 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -0.7717 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -0.5413 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -0.6864 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 1.5491 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.3996 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8199 0.7021 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 1.5623 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 0.8617 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 1.8360 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 1.6697 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -0.8889 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -2.5128 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -1.9070 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -1.5538 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -1.1197 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 0.4138 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.2444 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -1.6713 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 2.3169 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 0.7862 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3152 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 2.8227 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 2.5068 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 -0.9886 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 2.0715 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 36 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 18 2 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 5328779 > 0.8 > 4 17 6 37 30 59 55 60 36 46 54 32 14 39 22 41 44 35 11 34 57 2 9 43 5 19 25 45 47 18 3 13 27 24 51 48 58 31 38 8 49 1 20 52 50 42 21 40 7 12 26 56 29 23 53 33 16 61 10 15 28 > 34 1 -0.53 10 -0.15 11 -0.18 12 0.62 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 0.49 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 4 -0.73 5 -0.56 6 0.44 7 -0.14 8 0.03 9 -0.15 > 5 > 7 1 1 donor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 6 7 9 10 17 18 21 rings 6 8 14 15 16 19 20 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 20 > 00514F8B00000004 > 53.5626 > 35.526 > 10670039 82 17703519796549356544 11128504 68 16271926021651828808 11796584 16 9367344825474952044 11991303 11 17704067438806806087 12236239 1 17385443185888230627 12516196 113 14201401590373316725 12596602 18 17603584127679483033 12633257 1 16226050046071426556 12730499 353 18343027696635435554 13533116 47 13334726921936634704 13685833 64 11312055448464465148 14251751 18 9439393631899139380 14347332 77 14045469903436157498 14528608 73 18411982459936989904 15048467 5 17749391455486678453 15183329 4 15770059432305810332 15348495 7 11170208573913827932 15575132 122 18059293167405208437 15961568 22 18113904849237019036 17834072 33 18408603656061915275 17980427 23 17749116582444460095 1813 80 14046020793321872130 19784866 240 9655582932978824480 1979834 28 12757144667751897864 20511986 3 17095793370094717195 20567600 234 16877950459402980428 21150785 3 17774999115615219493 21267235 1 13398622875716166853 21641784 216 17489036976228416088 22079108 93 18186800309573330338 221357 26 17561084692194756808 23227448 37 18270397316820286180 23559900 14 17979066090119126099 23569914 2 17539919097365769396 23569943 247 13973144007022861164 26918003 58 11025797604456859186 2767999 5 17167581596283528900 300161 21 17313097519787897123 3004659 81 16773802472664732510 3472631 163 18272370932077392188 34797466 226 18342749519565373710 351380 3 13758075177707232764 4072396 5 14057000516310391522 4325135 7 18334577966401613911 465052 167 9727636111975281064 5104073 3 17967817085285967929 5374978 207 14057001620549431510 53794403 172 18122063363059967512 6913067 236 15864063282444544130 960060 61 14261351384363322888 > 425.18 16.65 1.69 1.38 0.14 0.38 -0.35 6.65 -1.95 0.1 -0.12 0.92 -0.26 0.43 > 910.058 > 232 > 2 5 10 $$$$