24980586 -OEChem-04252408223D 51 54 0 1 0 0 0 0 0999 V2000 -3.8462 -2.5082 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 0.2379 2.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -0.4708 0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 1.2531 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 -2.0985 -1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0193 -2.3656 0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2580 -0.6540 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 -0.9148 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 0.0851 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -3.0744 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -2.8066 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 0.5293 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 1.8288 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -0.3995 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 2.1523 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 0.0096 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 2.7924 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 4.0760 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 3.4435 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -0.8949 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 4.4016 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 5.0956 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -2.0738 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -0.5900 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -2.9476 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -1.4639 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -2.6427 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -2.1348 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -3.0318 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -0.3646 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 0.0217 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 -0.2507 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -0.8047 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 -3.0540 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -2.8376 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -4.1003 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1756 -2.1996 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 -2.7319 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 -3.8441 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -1.4077 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5551 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 3.7232 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 5.3972 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 6.1129 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 4.9789 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 4.9941 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -2.3277 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 0.3224 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -3.8648 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -1.2271 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -3.3230 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 24980586 > 0.8 > 1 2 14 7 20 9 16 15 19 18 3 10 12 5 6 21 13 11 17 4 8 > 32 1 -0.56 12 0.09 14 -0.15 15 0.31 16 0.31 17 -0.15 18 -0.14 19 -0.15 2 -0.57 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.66 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 51 0.15 6 0.28 7 0.3 8 0.3 9 0.54 > 4.2 > 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 6 1 3 5 6 7 8 rings 6 13 15 17 18 19 21 rings 6 20 23 24 25 26 27 rings 6 4 12 13 14 15 16 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 017D2C6A00000001 > 85.2537 > 35.555 > 10254770 206 16172276926229608914 10411042 1 18408606971755731298 10483366 6 18051672371045896621 107951 10 16960444364488016986 11045515 52 18261106378777261180 11101153 10 18334579058346927348 11135926 11 18050842518438626596 11578080 2 17917130758792452824 12107183 9 18340782489907539755 12422481 6 17843987882849096747 12553582 1 18340488958303559678 12633257 1 15339115775178979595 12788726 201 18117548531659484563 13004483 165 18411688885911007250 13009979 54 18059029357248542059 13690498 29 18198638640191672326 13692114 37 17690258435865657521 13785724 45 18269294442423768655 138480 1 15096204618449938468 13899415 180 18335410288203556954 13911987 19 17538027018601169860 14844126 61 18119804716903940802 15042514 8 18266181634372975281 15131766 46 15000846548223093134 17539 30 18265606593981146621 1813 80 18342187681998296350 19141452 34 18199475354800315776 20602899 9 17409077003137448840 21133410 58 18265884930118570903 21344244 181 17622716519082420109 22033318 11 17909311058993538203 2255824 54 17834957855547459701 22849339 104 17763766294699640494 23598288 3 17972061165957344860 3383291 50 16897359816267856194 4409770 3 18120651336425457421 46194498 28 17532926323544486943 463206 1 18191589868234181094 5080951 261 17754151117391780842 513202 73 18193850232123458138 59025328 239 17698121305592967359 613672 6 18265313123393198578 6677587 24 15744642228202101501 70251023 43 18334297586551821971 7399639 24 18271224098626296328 7970288 3 18408604760085814930 > 533.95 9.17 6.29 1.27 6.15 7.88 0.17 -13.05 1.28 -3.93 -2.15 -0.72 -0.47 -0.12 > 1169.36 > 289.2 > 2 5 10 $$$$