60414415 -OEChem-04262419343D 58 60 0 1 0 0 0 0 0999 V2000 1.2998 -2.5239 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -2.7423 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.7300 -0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3065 1.0725 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -0.6655 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 1.4915 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 2.9877 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 2.3002 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 0.6534 1.7113 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7572 0.5084 3.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -1.1750 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -1.4261 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -0.7047 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -0.8208 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -0.4457 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -0.5264 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -1.1133 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -0.0087 -2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.0895 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 0.1692 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -0.5557 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 -1.3875 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 0.8269 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 1.3781 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8881 -0.8364 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 0.5463 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -3.3053 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 3.5089 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3958 0.1534 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 1.1239 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 3.5349 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 3.4394 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 2.3086 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 2.4155 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 1.1701 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 1.4865 3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 -0.1025 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.0357 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -2.2706 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.9558 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -0.1520 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -0.5732 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 -0.7252 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -1.8020 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 0.1923 -3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 0.0495 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 0.5095 -3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.4295 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -1.5365 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -4.3848 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -3.1256 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -2.8923 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 4.5592 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 3.2939 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 3.4044 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 0.7438 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.3975 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4092 -0.5113 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 60414415 > 1 > 3 14 29 43 13 58 63 39 50 6 60 25 34 2 24 17 48 59 57 30 5 52 12 32 56 37 55 26 51 62 46 42 1 31 4 38 61 41 7 27 47 36 21 8 44 33 10 20 18 40 45 15 49 19 35 28 23 11 53 54 22 16 9 > 42 1 -0.57 11 0.44 12 0.62 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 0.08 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.19 7 -0.2 8 -0.2 9 0.4 > 10.6 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 13 15 16 18 19 20 rings 6 21 22 23 24 25 26 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0399D9CF00000003 > 121.1695 > 30.453 > 10670039 82 18334575698532651741 11595378 159 17023452054569531165 11720765 8 17703793609499563912 11828532 37 18339366391391357583 12390115 104 18127977413062244393 12596602 18 16732708229560134153 13617811 41 18260264132313621885 13782708 43 17702944872042893935 146900 427 14995999960606553292 14840074 17 17095244718071444647 15001296 14 18041840752354951581 15183329 4 18201443549613014576 17844677 252 18341896354450926707 1813 80 13973974224401676242 20511986 3 17385720305245727775 21792961 116 18129675114734255862 221357 26 18202562865076932384 22393880 68 18412824720077276946 23536364 44 17702672038334134672 23559900 14 18342171202319395225 340366 18 17275099570241662062 3882209 13 12940366683603407225 427121 178 13190345686590873616 46194498 28 17988644133788070500 508706 21 18411690002639459909 5281201 14 18131069376633637712 5776283 40 18190755322209547460 633830 44 18271511104555837975 6823239 73 18413384358679673536 7808743 9 18187931642365694247 > 568.35 16.03 3.1 2.04 9.66 1.13 -0.39 1.64 7.3 2.66 -0.72 -3.87 0.38 2 > 1198.087 > 319.4 > 2 5 10 $$$$