46377976 -OEChem-05072400403D 54 56 0 0 0 0 0 0 0999 V2000 -4.6799 2.2710 -0.5089 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5868 -3.2053 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 3.0139 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 -2.0301 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1789 0.0094 0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 -1.0987 -0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 1.0255 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 0.7867 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9662 -1.4582 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2290 -1.4127 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 0.3146 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3237 -2.9336 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5579 -2.8890 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 0.5178 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 2.2341 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 3.4134 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 2.1232 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 3.3483 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 1.0015 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 2.0224 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.4056 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 -0.3446 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 1.3197 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 -0.8837 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 0.9447 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -1.2587 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -0.7344 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7800 -2.5325 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7733 -3.9704 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -1.2960 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7097 -0.8500 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0233 -0.7962 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1945 -1.2057 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1762 0.9458 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8825 0.6338 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4050 -3.1886 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5577 -3.5842 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8344 -3.5384 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5476 -3.1104 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 0.2094 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 -0.0754 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 4.3678 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 4.2617 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 0.0114 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 0.0568 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 2.3338 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 -1.6055 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 1.6715 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -2.2724 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1764 -2.4787 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4038 -1.9252 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 -4.3869 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3612 -4.0409 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -4.5854 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 20 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 46377976 > 1 > 1 24 51 44 42 28 33 16 6 55 39 7 27 41 40 13 47 23 31 49 2 4 50 12 10 53 15 45 36 20 38 19 56 3 30 22 43 46 26 34 18 21 35 37 54 48 52 9 14 17 8 32 11 29 5 25 > 36 1 -0.33 10 0.27 11 0.27 12 0.28 13 0.28 14 0.23 15 0.41 16 -0.15 17 0.09 18 -0.15 19 0.16 2 -0.56 20 0.54 21 0.12 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 0.28 3 -0.57 4 -0.43 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.81 7 -0.62 8 -0.55 9 0.27 > 11.2 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 donor 6 2 6 9 10 12 13 rings 6 21 22 23 24 25 26 rings 6 7 15 16 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02C3ABF800000001 > 75.0122 > 45.672 > 10 15 11599731692795201405 10411042 1 18410854378446204685 10740516 88 18412271622668478718 11135609 99 18339079397344657495 11409948 8 18272076241934724744 11411753 3 18337932563984797185 11607047 74 18191025810691615444 117089 54 18409453583346423747 11828042 75 18041574593290369123 11963148 33 18335411335959994682 12539747 164 18335425617570389577 13248334 5 17977946014579008765 1361 4 18263641775281943042 14178184 131 18129657625543238807 15152005 304 18339655493977856551 15152005 77 18201996616984579399 15347591 1 18410856590560467165 15510800 12 18411142432695030123 15773216 30 18119253002359327212 16067689 68 18059307500354160547 16992779 147 16198442468254378624 16994733 274 10879993562452775237 2026 5 18411699890055686555 20721686 146 8358251562769675058 20982279 24 18041292040945772899 21095123 293 11455593423375582898 21130935 74 18199748038928374816 21267235 1 18342738465090206580 212700 22 18409160035048267691 23523788 1 17632590331363594613 23569917 315 18198909120405877158 23569943 247 17760367691985635018 25025965 108 18201704164504301191 2835820 33 18409444809208201688 2835820 83 18410575132968905807 2851757 41 18409735084288688563 3383291 50 18335699485901277283 3627633 1 18336543833844504501 406291 66 18411418436463557015 4169191 19 8142096368657438879 4461854 278 17775286101003908078 484989 97 18408885139591754113 54039377 194 18410857667889123439 5718773 13 18410011065943555737 58083652 198 16271912836340153353 5937810 71 11458416913564361719 636775 8 18410579461698938684 6691757 9 15410886371719142509 999808 66 18412824690423839397 > 562.24 32.66 4.69 0.87 1.74 1.26 -0.09 45.66 1.01 -2.87 0.13 -1.05 0.37 2.87 > 1165.739 > 322.6 > 2 5 10 $$$$