@MOLECULE 72941648 60 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.1426 0.1092 1.9878 O.3 1 noname -0.2564 2 O2 3.0653 -1.3538 -0.5757 O.3 1 noname -0.3867 3 O3 0.8510 -1.5582 4.4340 O.3 1 noname -0.2765 4 N1 0.0585 -2.3593 -2.6705 N.3 1 noname -0.2967 5 N2 1.9114 2.7339 0.5050 N.3 1 noname -0.0676 6 C1 0.6005 -0.7713 -0.2319 C.3 1 noname 0.0716 7 C2 1.7962 -1.1229 -1.2159 C.3 1 noname 0.0974 8 C3 1.3529 -2.4658 -1.9243 C.3 1 noname 0.0438 9 C4 0.7249 0.5096 0.6647 C.3 1 noname 0.1152 10 C5 -0.8583 -0.8925 -0.8189 C.3 1 noname -0.0247 11 C6 0.7512 -1.7929 0.7807 C.2 1 noname -0.0126 12 C7 2.1291 0.1032 -2.0996 C.3 1 noname 0.0381 13 C8 1.1823 -3.6364 -0.8708 C.3 1 noname 0.0181 14 C9 -0.9107 -1.2891 -2.3076 C.3 1 noname -0.0003 15 C10 1.6206 1.5105 0.0124 C.2 1 noname -0.0967 16 C11 0.8973 -3.1871 0.5339 C.2 1 noname -0.0528 17 C12 2.2439 1.3226 -1.2407 C.2 1 noname -0.0189 18 C13 0.3267 -2.3074 -4.1067 C.3 1 noname 0.0015 19 C14 0.8927 -1.2310 2.0509 C.2 1 noname 0.0284 20 C15 1.0590 -3.5806 -4.5352 C.3 1 noname -0.0285 21 C16 1.3397 -3.5262 -6.0382 C.3 1 noname -0.0489 22 C17 0.1808 -4.3718 -5.5065 C.3 1 noname -0.0489 23 C18 2.8873 2.5150 -1.5224 C.2 1 noname -0.0274 24 C19 0.8825 -4.0459 1.6693 C.2 1 noname -0.0626 25 C20 0.8519 -2.0778 3.1880 C.2 1 noname 0.0196 26 C21 2.6935 3.3546 -0.3959 C.2 1 noname -0.0838 27 C22 0.8119 -3.4920 2.9879 C.2 1 noname -0.0259 28 C23 1.4753 3.2631 1.7370 C.3 1 noname -0.0671 29 C24 3.5922 2.9479 -2.6871 C.2 1 noname -0.0391 30 C25 3.2002 4.6818 -0.3549 C.2 1 noname -0.0427 31 C26 4.0964 4.2754 -2.6495 C.2 1 noname -0.0539 32 C27 3.8884 5.1288 -1.5213 C.2 1 noname -0.0509 33 H1 2.1125 -2.7670 -2.6481 H 1 noname 0.0501 34 H2 -0.2495 0.9909 0.8434 H 1 noname 0.0684 35 H3 -1.4279 -1.6122 -0.2309 H 1 noname 0.0291 36 H4 -1.3889 0.0485 -0.6735 H 1 noname 0.0291 37 H5 1.3358 0.2486 -2.8329 H 1 noname 0.0347 38 H6 3.0229 -0.0405 -2.7067 H 1 noname 0.0347 39 H7 0.3943 -4.3123 -1.2030 H 1 noname 0.0333 40 H8 2.0885 -4.2396 -0.8163 H 1 noname 0.0333 41 H9 -1.9203 -1.6115 -2.5624 H 1 noname 0.0431 42 H10 -0.6395 -0.4151 -2.8997 H 1 noname 0.0431 43 H11 -0.6153 -2.2299 -4.6497 H 1 noname 0.0433 44 H12 0.9469 -1.4391 -4.3294 H 1 noname 0.0433 45 H13 2.0159 -3.8770 -4.1056 H 1 noname 0.0316 46 H14 3.7404 -1.5627 -1.2546 H 1 noname 0.2109 47 H15 -0.7581 -3.8405 -5.6627 H 1 noname 0.0270 48 H16 0.9513 -2.5933 -6.4469 H 1 noname 0.0270 49 H17 2.2852 -4.0007 -6.3011 H 1 noname 0.0270 50 H18 0.3621 -5.4466 -5.5116 H 1 noname 0.0270 51 H19 0.9224 -5.0573 1.5433 H 1 noname 0.0626 52 H20 0.7322 -4.1135 3.7928 H 1 noname 0.0651 53 H21 0.8940 4.1677 1.5585 H 1 noname 0.0436 54 H22 0.8548 2.5276 2.2491 H 1 noname 0.0436 55 H23 2.3399 3.5030 2.3559 H 1 noname 0.0436 56 H24 3.7254 2.3410 -3.4961 H 1 noname 0.0629 57 H25 3.0786 5.2803 0.4620 H 1 noname 0.0642 58 H26 0.8812 -0.5801 4.3801 H 1 noname 0.2183 59 H27 4.6213 4.6295 -3.4492 H 1 noname 0.0622 60 H28 4.2425 6.0849 -1.5515 H 1 noname 0.0623 @BOND 1 1 9 1 2 1 19 1 3 7 2 1 4 2 46 1 5 3 25 1 6 3 58 1 7 4 8 1 8 4 14 1 9 4 18 1 10 5 15 1 11 5 26 1 12 5 28 1 13 6 7 1 14 6 9 1 15 6 10 1 16 6 11 1 17 7 8 1 18 7 12 1 19 8 13 1 20 8 33 1 21 9 15 1 22 9 34 1 23 10 14 1 24 10 35 1 25 10 36 1 26 11 16 2 27 11 19 1 28 12 17 1 29 12 37 1 30 12 38 1 31 13 16 1 32 13 39 1 33 13 40 1 34 14 41 1 35 14 42 1 36 15 17 2 37 16 24 1 38 17 23 1 39 18 20 1 40 18 43 1 41 18 44 1 42 19 25 2 43 20 21 1 44 20 22 1 45 20 45 1 46 21 22 1 47 21 48 1 48 21 49 1 49 22 47 1 50 22 50 1 51 23 26 1 52 23 29 2 53 24 27 2 54 24 51 1 55 25 27 1 56 26 30 2 57 27 52 1 58 28 53 1 59 28 54 1 60 28 55 1 61 29 31 1 62 29 56 1 63 30 32 1 64 30 57 1 65 31 32 2 66 31 59 1 67 32 60 1 @SUBSTRUCTURE 1 noname 1