24794036 -OEChem-04192406393D 54 57 0 1 0 0 0 0 0999 V2000 3.9052 -3.2395 0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -2.9433 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -0.7977 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7865 2.2199 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -1.0681 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -3.1899 -0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 1.5162 -0.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7234 1.3652 -0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 2.7481 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 2.6308 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 0.2366 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 0.1227 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 4.0132 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 3.8685 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 -0.9904 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -2.2307 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -2.2679 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -1.4206 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -1.8875 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 -1.4875 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.3102 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -0.4977 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 0.3731 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0498 0.6813 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4239 -0.0020 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 0.8687 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3981 1.1975 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3767 0.4910 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 1.6602 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 1.2240 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 2.6099 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 2.8730 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 2.5310 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 2.7634 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 0.1079 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 0.3177 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 0.0186 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 0.2199 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 4.8650 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 4.2351 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 3.8037 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 4.7636 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -1.8951 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8189 -0.9356 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -0.5948 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -0.8299 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -2.3905 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -1.0206 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 0.5207 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 -0.1518 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 1.3948 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3959 0.6534 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 -0.5876 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2792 0.8978 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 27 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 24794036 > 1.2 > 1 78 24 22 70 3 58 35 92 16 27 57 23 67 90 31 7 87 50 81 84 4 9 77 34 46 60 71 37 47 85 41 76 20 53 88 62 13 59 26 63 89 42 49 25 17 36 8 15 64 2 38 6 86 54 83 29 43 61 28 82 51 66 10 74 80 5 40 30 18 75 12 52 91 69 14 44 19 48 33 11 21 56 72 68 55 45 32 73 79 39 65 > 26 1 -0.57 12 0.3 15 0.3 16 0.72 17 0.2 18 -0.15 19 -0.04 2 -0.02 20 0.46 21 0.08 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.42 28 0.06 3 -0.36 4 -0.57 45 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.41 > 7.6 > 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 2 6 17 18 19 rings 6 21 22 23 24 25 26 rings 6 5 7 8 11 12 15 rings 6 7 8 9 10 13 14 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 017A53B400000001 > 66.1692 > 40.619 > 10 15 17603873303559162507 10411042 1 17978511928402398350 10638233 991 18271810086605003353 10673678 19 18343306980746133155 10675989 125 18340484560647841528 10917259 128 14202217373216579415 11456790 92 18041274349394803034 11578821 258 18197780995838188233 11796584 16 12679456474230200991 11966995 178 18341345405179319437 1200032 147 17169002243434140492 12888983 3 17969488313803791285 12925494 130 18336827614341621707 13165053 68 18196085767750334943 13402501 40 18187080646162187700 13878862 14 18261658308013458446 13885169 86 18342740723973641079 14117953 113 18342741811053963396 14251764 75 18265336303468806300 14400156 260 18334009533088947472 14429380 56 18410001127562988399 14556957 393 17346607331304471329 14598715 104 17386276598823065453 15183329 4 15985108518137085633 15326921 28 16330729290986618064 15419008 145 18115577137740202192 15475509 35 16298938737629945538 155225 6 18191592050046451844 16087824 20 18410293610873941084 16760501 71 18408044026555998575 17810953 82 18409450327882461276 18335252 114 18340202995028054438 19304671 126 17845107323373416164 19427546 62 18410857655068492491 20157964 124 18412829075058005642 20691028 202 18341893000455865529 20715895 44 18340767130756108384 21033648 29 17749113313309910538 21033650 10 15051747361015705947 21298829 104 18341889740697286336 21475661 188 18260827159375857442 21716022 299 14762962740608822422 22122407 14 18340498759777683897 23379529 103 11061828059829142944 23522609 53 17489321741972215545 23569914 2 17245501756684088085 2748736 6 18341323504550597232 2838139 119 18335973229361419654 3472631 163 18201722872484498047 34797466 226 18059582347879964903 394071 54 18341338812072204229 397830 11 18261122893886967843 4093350 32 17775289348003899308 44317340 157 18131070458886580299 445580 126 18341604915376715546 465052 167 10737282446504552882 5104073 3 18114460153584222522 5109719 28 18408893923422230763 5312510 48 18412262852323823464 58902169 19 17988633069525035687 5911458 16 17846227614184371769 5951187 136 18201166511580328916 9849439 229 18117002293745838100 > 542.79 21.5 4.31 1.01 35.83 1.29 0.06 16.26 -2.74 -8.2 -0.13 0.96 0.08 0.81 > 1158.643 > 299.8 > 2 5 10 $$$$