49790733 -OEChem-05052400343D 41 44 0 0 0 0 0 0 0999 V2000 0.0439 -0.4854 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 2.5003 0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 -1.0492 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 0.7373 -1.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 -2.0249 -0.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7959 -0.9395 1.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 0.8853 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -0.4306 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 0.7982 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 1.8810 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -0.8359 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 2.1387 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -1.2214 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 3.1176 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 3.2468 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 1.7404 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 -0.3082 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -1.8897 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 0.4883 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 -0.5053 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -0.8704 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -1.8634 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -0.0981 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -2.7601 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 -2.2520 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.2737 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -2.2729 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 4.0065 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 4.2223 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.5016 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -2.5683 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 0.1099 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 1.4366 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 0.1494 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 -0.0347 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.6604 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 -1.7909 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.2329 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4604 0.9482 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 -3.8230 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -2.9097 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 34 1 0 0 0 0 5 18 2 0 0 0 0 6 23 1 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 49790733 > 0.8 > 1 33 72 46 50 56 68 47 21 30 22 40 48 70 12 26 73 28 63 58 64 38 35 4 18 74 23 60 62 41 51 49 16 19 39 66 52 44 69 55 37 24 2 61 3 42 67 25 57 27 15 65 71 20 11 36 54 9 34 17 43 13 5 53 10 59 8 45 29 32 31 7 6 14 > 33 1 -0.28 10 0.09 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 0.54 17 -0.3 18 0.14 19 0.44 2 -0.57 20 -0.14 21 0.26 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 31 0.15 34 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 -0.71 6 -0.62 9 0.14 > 5 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 13 rings 5 3 5 11 17 18 rings 6 6 20 22 23 24 25 rings 6 7 9 10 12 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7BF0D00000001 > 49.8018 > 45.776 > 11135609 12 18409731768140854473 11796584 16 18041551447435809093 12035758 1 18271795852967392042 12107183 9 18270977760835095545 12166972 35 17821451257702215164 12293681 25 17606412204814583441 12422481 6 17346321474869969422 12633257 1 18272096041217026399 12760667 363 18413103962235184543 13103583 49 18129678469066238627 13540713 4 18264187236566716317 13673619 4 18040439910601185333 13740256 8 18409448089618814124 14251751 18 18187083961781877655 14790565 3 17257656041136796613 14950920 106 17916876849738325563 14955137 171 18131072623660795844 15042514 8 18268712701887453390 15475509 84 17846230951136857057 15510800 12 17751642281013344515 15927050 60 17694501855649856468 16110190 28 18272372009470572655 17138139 8 17603298284731998050 17492 89 18050569835840725971 17686467 74 18410284784905454512 17780758 139 18201722843110329595 193927 3 18412547595670211885 19611394 137 18409726301359474754 19841028 212 18120651603410593683 20028762 73 18201435930305148159 20567600 70 18408600379339433266 21033648 29 17345733219043261882 21267235 1 18412829062885058902 221490 88 18410290341359051293 2260408 40 17060074630906818582 23559900 14 18337096934920028741 2747138 104 18342734105893307640 2838139 119 9295289417406377723 314194 84 18201710765187572094 329604 57 18334581247978031478 335352 9 18412258407676289797 3421961 26 18341050825592945201 4073 2 18268991999363360522 445580 182 17703800171929588977 5104073 3 18057879152865764858 5486654 36 18410862027756104617 636775 8 18339089186356691398 6371380 46 18334290938950145689 7495541 125 18335422399979540516 8863177 126 18115877467544246979 9862886 166 17967816050262451178 > 482.83 14.96 3.4 1.03 4.11 1.78 0.01 -13.77 3.98 -0.58 0.4 -0.79 -0.24 1.24 > 1073.645 > 259.6 > 2 5 10 $$$$