44601601 -OEChem-05072411423D 56 60 0 1 0 0 0 0 0999 V2000 -4.3188 1.4123 1.0758 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 -1.0860 2.3210 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -3.2760 -0.9949 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 3.0435 0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 4.7282 -2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 2.5489 -2.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 1.5888 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6998 1.5312 2.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -3.0076 -2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -4.6205 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 1.4121 0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 2.4366 0.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -0.5234 1.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 1.8000 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 0.0006 1.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 -1.8728 2.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 3.4107 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4057 3.4326 -1.8574 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6734 2.3968 -1.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0112 2.6322 -0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3055 2.3906 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 1.0982 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 0.4087 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -0.1052 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -0.1866 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.6547 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -0.8777 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -2.1626 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 1.1700 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -2.4045 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -2.9977 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -3.6741 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -2.1011 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 -3.4538 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -1.8807 -2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -2.5571 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 4.4020 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 3.2295 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 1.3881 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 3.4261 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 1.3985 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 2.5976 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 2.5318 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 5.3603 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 2.4859 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.4054 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 -0.4835 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 1.6671 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -3.2873 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 -2.2530 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.3663 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.3698 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -1.5537 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -3.9777 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -1.1778 -2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -2.3828 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 9 2 0 0 0 0 3 10 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 43 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 22 2 0 0 0 0 14 29 1 0 0 0 0 15 26 1 0 0 0 0 15 29 2 0 0 0 0 16 26 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 33 35 2 0 0 0 0 33 53 1 0 0 0 0 34 36 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > 44601601 > 1.6 > 1 38 68 91 7 11 77 61 20 9 100 89 64 26 19 105 87 83 76 54 29 15 108 56 8 80 70 86 96 51 78 81 24 97 99 14 13 10 41 43 101 60 40 109 34 102 45 16 98 88 67 116 75 112 69 94 17 32 48 82 72 111 73 114 79 106 18 53 65 6 44 63 66 12 25 4 22 84 46 55 58 37 35 95 104 28 42 115 62 31 71 74 110 50 5 33 92 49 39 57 85 2 23 30 113 3 27 47 90 52 103 36 59 93 21 107 > 50 1 1.5 10 -0.65 11 0.05 12 -0.91 13 -0.57 14 -0.57 15 -0.62 16 -0.9 17 0.28 18 0.28 19 0.28 2 -0.08 20 0.54 21 0.36 22 0.11 23 0.04 24 0.23 25 -0.02 26 0.41 27 -0.15 28 -0.06 29 0.47 3 1.37 30 -0.11 31 -0.01 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.56 43 0.42 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.68 7 -0.65 8 -0.65 9 -0.65 > 8 > 20 1 10 acceptor 1 12 donor 1 16 cation 1 16 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 13 23 cation 3 11 14 22 cation 3 14 15 29 cation 5 11 13 22 23 24 rings 5 2 25 27 28 30 rings 5 4 17 18 19 20 rings 6 14 15 22 24 26 29 rings 6 31 32 33 34 35 36 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 02A8910100000001 > 70.7252 > 102.155 > 11513181 2 17774727454997658839 12100795 323 18340764849442736659 12107698 1 18116996791924543091 12156800 1 18198643196787548012 12422481 6 18272082774105383586 13402501 40 17908993101662890911 1361 2 18341887443205826391 14068700 675 17556272279865178887 14279260 333 17532640249401893714 14725015 67 17758685447336191651 15484559 13 11651757717371755318 15968369 26 16893123415066159420 19311894 1 16754677893269600900 20764821 26 18053089632279402999 238918 7 18127117589814454722 3052486 1 18340497775865825518 35225 105 17174293977163655007 474144 1 17973452292921497989 513202 73 18335129853253069322 550186 83 18260557714459851930 56638632 33 15662811603580613179 581034 39 18272099339192370118 66674814 147 18123997301091143103 > 681.44 8.61 6.18 2.45 1.32 0.22 0.25 -1.26 -6.11 -1.83 3.94 0.23 0.15 -0.75 > 1449.74 > 380.3 > 2 5 10 $$$$