70576039 -OEChem-04202411343D 45 47 0 0 0 0 0 0 0999 V2000 -2.6206 -0.8989 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 1.6005 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -3.1726 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -1.7863 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 -0.4884 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -0.0896 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 0.9375 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 -0.9768 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 1.7661 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 -0.1484 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 0.8796 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 1.7809 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 -0.8633 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.3826 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 0.5864 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -0.7885 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 0.3415 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -0.7612 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -2.0308 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 2.0332 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 3.0797 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -1.9981 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 0.6150 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 0.4548 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 0.4230 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 1.5978 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -1.6617 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 -1.6162 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 2.3952 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 2.4411 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 -0.8102 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 0.3670 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8436 1.5021 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 0.3599 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 1.2548 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 2.8586 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 1.1623 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 2.2794 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 3.8936 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 3.4067 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 2.9555 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -2.9683 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 1.5131 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -3.0190 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -1.2956 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 3 44 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 23 2 3 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 35 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70576039 > 0.6 > 1 29 42 27 43 39 35 23 18 45 2 8 38 4 44 30 32 41 7 6 31 21 25 28 26 24 3 34 22 17 5 37 36 19 12 16 33 14 20 10 40 11 15 13 9 > 21 1 -0.36 12 0.42 13 0.08 14 0.08 15 -0.12 16 0.09 17 -0.15 18 0.47 19 -0.15 2 -0.36 22 0.08 23 -0.07 3 -0.53 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.53 6 0.28 > 3.6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 12 20 21 hydrophobe 6 13 14 16 17 19 22 rings 6 2 12 14 15 16 18 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 14 > 0434E7A700000001 > 70.6218 > 45.7 > 10411042 1 17762340210691476266 10693767 8 17916308247334188662 11089746 13 18334852827065307289 11471102 20 18411420587709357402 11552529 35 12108084313644021473 12011746 2 18411427207018728326 12236239 1 17704069590379191623 12403259 415 18263652920953691033 12730499 353 18334018281283006627 12769317 202 18337380561680324065 13140716 1 18337118985244969682 13402501 40 18041274379412510405 13836976 161 18411420617710818726 14528608 73 18413386553534081471 14848178 96 18335984259206979873 15003188 100 18334008419847807757 15099037 51 18409731772498832706 15183329 4 18408885122469835724 1601671 61 18334296453102422428 18335252 98 18409169923107104707 18681886 176 18201430402670876442 200 152 17989204837462689131 20612939 158 18410857638124986805 20715895 44 18409445882032283633 21033648 144 18114735053308413453 21033648 29 16805307899936779845 21033650 10 17201670816015441793 21054139 6 18130213943745011695 21298829 104 18342178829991785888 21503847 285 16371007450836814868 21709351 56 18411416224291428415 221357 26 18412538787383695973 22393880 68 18130783495110360167 22950370 63 8790616917510105825 231179 274 17676202464221171955 23402539 116 18272367572690169345 23402655 69 18343581824556809943 23557571 272 17458637743726790939 23559900 14 18411419496946218834 2838139 119 18408599262822262749 3060560 45 18412547596076692630 335352 9 18410858768181440342 350125 39 18407761434856655796 3545911 37 18408886239973391273 4017518 198 17775573040271172294 4072396 5 18335973191281831002 4280585 95 17269773316462933759 474 4 18260830406249547555 495365 180 18272080651758198864 5104073 3 18262240031147527105 543358 83 18269278976071825747 59755656 215 18337111172467161028 6328613 192 18115597075215845012 633830 44 17168703175463723952 8272917 22 18341335496262668495 > 443.98 12.44 2.71 1.02 11.87 0.07 -0.24 -4.35 -2.1 -2.12 -0.19 0.58 -0.28 -0.23 > 954.581 > 243.6 > 2 5 10 $$$$