69368621 -OEChem-05102410423D 50 53 0 1 0 0 0 0 0999 V2000 -3.7426 2.0500 -1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.5870 -1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -2.0213 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 1.4948 -0.4334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 2.8986 0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 2.2105 1.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 0.1017 -0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9082 1.0465 -1.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3260 0.8329 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 1.7149 -2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 2.4074 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 -0.6517 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 1.7228 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 -0.1914 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -1.8033 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 0.7472 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 1.0459 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 -0.8825 2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -2.4945 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -0.4736 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 -2.0341 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 3.0735 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 0.0938 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -1.4070 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 -1.1227 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -2.7966 -1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.9750 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -0.6596 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 0.4767 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 0.1108 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 1.6069 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 2.4547 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 0.9518 -2.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 2.7463 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 3.2962 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 2.5998 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 0.7084 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -2.1714 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -0.5221 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 -3.3908 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.6518 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 -2.5716 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 4.0097 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 0.2996 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -3.7854 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -2.0715 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -2.8210 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -3.6237 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -3.5920 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -2.4707 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69368621 > 0.8 > 1 28 20 14 10 27 21 24 4 16 11 12 22 30 15 19 9 18 8 26 17 13 3 29 23 7 25 2 5 6 > 34 1 -0.68 11 0.37 12 -0.14 13 0.41 14 -0.15 15 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.47 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.36 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 0.14 8 0.28 9 0.37 > 5.2 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 22 cation 6 12 14 15 18 19 21 rings 6 16 17 20 23 24 25 rings 6 4 7 8 9 10 11 rings 6 5 6 13 16 17 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 04227B2D00000001 > 117.3761 > 50.927 > 10675989 125 16536781544985780860 10928967 22 18409731763688183742 11070050 100 17486196006091805256 11227688 84 17914045400743201526 11370993 144 18413672405320376361 11796584 16 17679009410259711218 12107183 9 18128553586940142777 12363563 72 17313663884145541961 12422481 6 18341613750198776707 12549972 3 18198035041918909161 12553582 1 17987523619743473118 12623949 98 18268726072015774559 12633257 1 18130794468477826111 12892183 10 18058741333137957169 13103583 49 18058747835322544849 13402501 40 18408044017491713235 13533116 47 18199192974287307571 13544653 18 18336547217855544989 14341114 328 17131002025923249171 14950920 106 17917714634242758075 15324884 4 18118653669890519548 17913733 40 17914603093656476712 1813 80 17749959985146059877 19301679 30 18117007770419958219 21065201 7 17749938990655047689 21197605 99 17837495519816265291 21756936 100 16412946239025218944 21796203 349 18202289095999382538 221490 88 18410847742684100972 22182313 1 18188754154699976597 23557571 272 17968084335711224077 23559900 14 18114450172433452780 3117164 225 17915202156005704473 3737641 26 17986690185614072542 392239 28 16270492202961070362 4015057 19 18127383736485838293 44062 13 17896313623670596335 5104073 3 18341608192320854576 5486654 36 18339366245004020385 613672 6 18055059970502757542 7399639 24 18194106649965441233 8863177 126 18408887338630834114 9658208 31 17824239537581433269 9709674 26 18337654361371492901 > 523.1 11.34 3.82 1.88 4.25 0.23 -0.33 9.4 5.09 -2.3 -0.19 1.25 -0.26 2.8 > 1139.884 > 280.8 > 2 5 10 $$$$