46779870 -OEChem-05092403473D 51 52 0 1 0 0 0 0 0999 V2000 -0.3772 -0.0874 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -1.2320 0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 0.1632 -0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 1.7614 -1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0391 -0.8455 -0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -2.4200 0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -1.8355 -2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 1.6807 -1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 -3.6572 1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 0.9709 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 3.5719 -0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 1.6951 0.6506 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 0.8975 -0.5611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3209 -1.0668 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9382 -0.4020 -0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1336 0.5650 -1.0325 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8177 -0.4306 -0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4339 -1.1969 0.7376 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9106 -1.6448 0.1637 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8685 -0.6909 -1.6917 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4045 -0.0072 0.6733 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9007 0.4397 -1.6298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4834 -2.5752 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 -0.1748 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 2.9649 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 3.5566 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 1.4884 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -2.0485 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -0.9400 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 0.1330 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 0.0678 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -1.2513 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -2.2289 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 -0.3827 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 0.9175 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 0.5159 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 1.2855 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -2.0562 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -2.9688 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -1.0427 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -0.2795 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 2.3620 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -1.3202 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -3.1480 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -1.5850 -3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 2.3782 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -4.2340 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 0.8473 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 3.4567 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 4.6186 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 3.0399 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 46779870 > 1 > 5 3 45 23 28 32 18 20 42 44 37 29 26 34 19 15 10 43 31 36 17 13 12 24 35 9 39 41 16 21 40 14 33 38 1 22 4 30 2 11 25 6 8 27 7 > 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.3 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 8.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 13 15 16 17 19 rings 6 3 14 18 20 21 22 rings > 26 > 8 > 2 > 0 > 0 > 0 > 1 > 2 > 02C9CDDE00000005 > 65.244 > 106.699 > 10165383 225 17970367007422505804 10366900 7 18115309011147066835 104564 63 18198062469832716348 11552529 35 18267312113306215107 12160290 23 17622722025488981820 12553582 1 18341607071455845210 12633257 1 18339653256678846059 12788726 201 18125720085250660960 13134695 92 18268688572745425220 13533116 47 18336543919616541659 13583140 156 18338234972599479239 14022347 108 18128277613383988502 14251757 17 17459186292085104570 14866123 147 16534530848810048026 14955137 171 18201173099738640710 15238133 3 18269294403452272409 17980427 23 16773216470730536920 19078846 21 18272655631756786416 20600515 1 17418086616411567546 21033648 29 17967521390490600405 21041028 32 18192993716664487986 21524375 3 17193458830377573912 23559900 14 17968651730812923679 23598288 3 18197773306421239591 23598291 2 18059287789709781429 312423 11 18058166322615616927 345986 75 18194397797413575458 352729 6 17477760187510573580 5895379 119 15983726418572041625 6049 1 18189888884874885405 6287921 2 17684662304101152765 633830 44 18197505227938284972 6438718 38 17558264328404370253 74978 22 18059287785499359351 81228 2 17617084820793937274 > 465.52 8.96 3.64 1.79 3.64 1.89 0.13 -2.27 -1.24 -3.23 -1.93 1.04 0.09 -0.92 > 949.782 > 263.8 > 2 5 10 $$$$