60187996 -OEChem-04242401513D 65 69 0 1 0 0 0 0 0999 V2000 5.6049 -1.5687 1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 3.4299 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 -1.8011 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 1.6715 0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -1.7045 -0.7805 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0475 2.8125 -0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.6241 0.1325 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1847 0.8266 -0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3446 -0.4692 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6311 0.4421 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 1.4576 2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -0.5078 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -1.7016 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -0.7409 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 2.6874 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -0.5522 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 3.8195 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -2.8516 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -2.9050 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 4.2046 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 3.2960 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -1.7534 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 3.1429 -2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 2.5306 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -2.9337 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 -1.7669 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -2.7444 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 -0.8011 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -2.7560 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 -0.8126 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 -1.7900 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7571 -0.7845 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 1.5698 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 1.3540 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -0.0750 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -0.5665 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 0.6425 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 1.1042 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 2.4139 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 0.1881 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 -1.2550 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 0.3746 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 4.6942 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 -3.7109 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -3.1301 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -2.6400 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 2.1547 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -3.8632 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 4.2623 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 5.1847 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 4.1390 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 2.6668 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 2.3676 -2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 3.5802 -3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 2.5934 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 1.4698 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -3.9049 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 -1.7262 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -3.4978 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -0.0410 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -3.5156 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 -0.0374 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8402 -0.9437 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 0.2141 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4017 -0.8682 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 58 1 0 0 0 0 2 15 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 22 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 25 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 60187996 > 1 > 1 13 10 6 7 4 3 11 9 8 5 12 2 > 33 1 -0.68 11 0.3 12 -0.14 13 0.1 14 0.28 15 0.69 16 -0.15 17 0.3 18 0.37 19 -0.15 2 -0.57 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 42 0.15 47 0.37 48 0.15 5 -0.84 57 0.15 58 0.4 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 8 0.44 9 0.37 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 17 20 21 23 24 rings 5 4 7 8 10 11 rings 6 12 13 16 19 22 25 rings 6 26 27 28 29 30 31 rings 6 5 7 8 9 12 13 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0396655C00000001 > 115.3925 > 56.034 > 10688039 33 18260833704257020724 108634 29 18198336252601881230 11135609 12 18409726249018312216 11421498 54 17894625942247419330 11513181 2 17556308593639301167 11595378 159 17968088694897086691 12156800 1 18047157827403726904 12403259 226 18340760554496734518 12422481 6 18342171215700072321 12539745 222 17895182257098944370 12788726 201 18040713662551555706 13140716 1 18197494030673577722 13402501 40 18411699842578333629 13965767 371 17838595005510116680 14117953 113 18411703193101113999 14790565 3 17331400277780494584 15210252 30 17972613344164664412 15420108 30 17261580189878444328 17980427 26 16054888026866052272 20642791 105 18263354799200718502 20739085 24 18048874388214090149 20764821 26 18409450280247619653 20775438 99 17837451243429992895 21049683 271 18122917679267088100 21285901 2 18270978876951813318 21360443 126 18116430345767756229 21641784 216 18115892783407940772 22182313 1 18200301135804910066 23559900 14 18057888132988674939 350125 39 18341899597093095818 4409770 3 18265324028188004092 469060 322 18188507782480471993 484989 97 18268997471215285270 508706 21 18264478503983751325 5283268 108 18335982072941824457 550186 83 18114446959861056761 6376802 137 16478219438424444162 7237137 82 18337124384398675524 > 625.99 11.19 5.49 1.65 4.81 4.86 -0.01 -9.02 -2.8 3.27 2.15 -0.09 1.39 2.72 > 1358.751 > 343.1 > 2 5 10 $$$$