25162690 -OEChem-04232412073D 47 49 0 0 0 0 0 0 0999 V2000 5.0348 0.2949 0.6037 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -3.0607 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 2.9421 1.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -1.9272 -1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 2.2531 -0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -0.3253 -0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 2.1091 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 2.4802 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 2.1909 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 0.6865 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.5028 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 2.4895 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -2.7999 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -2.9152 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -2.4610 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 3.0006 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 2.4219 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -1.3687 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 1.6329 -2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -2.5617 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 3.2315 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 2.9422 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -1.1966 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -3.3000 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -0.7714 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -2.8746 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -1.6103 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 2.7834 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.3467 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 1.8670 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -2.7845 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -3.6275 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -2.4668 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -4.0036 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 3.2508 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 2.2009 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 -2.1400 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 2.3262 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.6670 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 1.4648 -3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 3.6355 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 3.1208 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -0.5338 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -4.2865 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 0.2030 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -3.5278 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4758 -1.2806 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 30 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 25162690 > 1.4 > 1 3 83 49 37 12 63 38 43 45 68 61 23 5 47 17 18 41 11 66 25 85 87 55 60 32 50 9 14 44 77 51 59 86 78 21 8 20 53 6 74 26 39 72 27 69 28 16 22 30 71 57 67 54 2 56 64 13 52 42 76 48 34 82 7 31 58 15 80 70 79 29 40 65 35 46 75 24 84 4 19 36 73 81 10 62 33 > 38 1 -0.08 10 0.2 11 0.05 12 0.57 13 0.46 14 0.2 15 -0.14 16 -0.15 17 -0.15 18 -0.11 19 0.14 2 -0.43 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.37 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.57 7 0.24 8 0.12 9 -0.14 > 9 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 10 11 18 rings 6 15 23 24 25 26 27 rings 6 8 9 16 17 21 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 017FF3C200000001 > 58.9644 > 35.523 > 10670039 82 18263383489698502478 10864689 126 17690287005929679228 1100329 8 17905042552168660170 11513181 2 18201454578820681862 12422481 6 18047787873795539521 12539773 59 16837675086643127361 12633257 1 18199769006194245225 12788726 201 18266473177006164052 13122387 1 17544194878761976931 13140716 1 17978225286241634634 13402501 40 18336261335799192606 1361 2 17833834863803196065 14725015 67 18335687382123871547 14790565 3 16966331669482366292 150020 26 17396713450439720211 17093844 170 18265047127288426424 19930381 70 17907577278779282523 20764821 26 18265618680166602874 22113638 7 17620756523436005062 25265897 201 17341008780803745047 3014063 31 18338234972092836671 3027735 51 18410852187874869785 3052486 1 18262236621571338258 338550 245 18262248741483887101 437795 51 18116976816653960181 463206 1 18124594185059507920 469060 322 16950860093828240559 653340 110 18413102870949806520 7097593 13 15673518621656904653 > 531.93 8.55 5.83 1.33 4.9 0.17 -0.45 -2.91 0.77 -3.39 0.59 -0.55 0.83 0.51 > 1122.699 > 298.8 > 2 5 10 $$$$