56642854 -OEChem-03282414153D 27 28 0 0 0 0 0 0 0999 V2000 -3.9990 -1.1474 1.0885 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 0.6242 0.0004 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -1.1439 -1.0913 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 1.7326 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -2.1411 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 1.4726 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -1.4841 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 0.2122 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 0.4456 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 1.2537 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -0.5435 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 0.1366 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -1.2352 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -0.5227 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 2.7027 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 -0.3812 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -0.8983 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -1.6157 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 1.6467 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 2.2187 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 2.9596 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 3.3583 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 2.9620 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -1.4935 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -0.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -1.4963 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 56642854 > 0.6 > 1 > 21 1 -0.34 10 -0.14 11 -0.15 12 -0.04 13 -0.14 14 0.77 15 0.37 16 0.14 17 1.16 18 0.06 19 0.15 2 -0.34 20 0.15 21 0.4 3 -0.34 4 -0.06 5 -0.57 6 -0.52 7 -0.66 8 0.01 9 0.08 > 1.4 > 5 1 5 acceptor 1 7 acceptor 1 7 donor 5 4 6 9 11 12 rings 6 7 8 10 13 14 15 rings > 18 > 0 > 0 > 1 > 0 > 0 > 1 > 22 > 03604D2600000001 > 61.3633 > 25.428 > 10967382 1 18338516447396705316 11471102 20 18410289233262549196 11615757 297 18202569487931937473 11680986 33 18191590959218846672 11806522 49 18410572881724690286 12032990 46 18408045121318913520 12236239 1 17847062207654306855 13140716 1 18267022945546847834 13288520 33 18340208497134043078 13690532 89 18410292497859570290 13862211 1 18410568471110262506 14115302 16 17822021925321749638 14251717 144 18411134757625135702 14252887 29 17917717860047903614 15196674 1 18410574015226784708 15536298 74 18343581871643285616 16945 1 18338797917978150432 17802600 8 18409444778441719420 17862501 102 18412821374424178618 18186145 218 17530676637091950969 18522853 276 18342174445241217432 19050596 39 18413111658320778113 200 152 18273490170062294181 20028762 73 18129937991796193686 20645477 70 18413666903256013911 21267235 1 18411708668393261502 21501925 9 18410568479478235432 21709351 56 18409722963320540085 221490 88 18263650713261476970 22854114 111 18411417349388405716 23402539 116 18342450426749008798 23402655 69 18411416172572661069 23463225 33 18411138043238174396 23559900 14 18335978748573827328 26918003 58 18261111868067166835 2748010 2 18267861675597946732 2871803 45 18334008372017695630 3286 77 18335137605209641252 335352 9 18410575054867411581 4214541 1 18410856534534987809 5104073 3 18410856563935050161 602551 16 15194711462799494431 69090 78 18343579672504154494 7364860 26 18341893056338309216 8809292 202 18187089489436618067 9709674 26 18410580586759375887 > 326.91 8.83 2.07 0.67 2.57 0.75 0 -2.57 0 -0.99 0 0.33 -0.1 0 > 709.651 > 180.5 > 2 5 10 $$$$