@MOLECULE 71752283 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.2012 -2.2256 -2.4010 O.2 1 noname -0.2886 2 O2 3.2283 -3.9923 1.3369 O.2 1 noname -0.2883 3 O3 2.8533 -0.6906 3.9166 O.2 1 noname -0.2679 4 O4 -1.9764 -0.1836 0.2831 O.2 1 noname -0.2952 5 O5 7.1460 -0.8075 -1.1328 O.3 1 noname -0.2449 6 O6 8.5232 -0.9446 0.7804 O.3 1 noname -0.2453 7 N1 2.1954 -1.8589 0.7514 N.3 1 noname -0.0453 8 N2 2.5849 -2.2431 -1.9175 N.3 1 noname -0.0602 9 N3 1.0296 0.0993 2.6366 N.3 1 noname -0.1278 10 C1 1.0221 -1.4961 -0.1555 C.3 1 noname 0.0992 11 C2 2.9504 -0.7298 1.4379 C.3 1 noname 0.1171 12 C3 -0.3283 -1.9944 0.4235 C.3 1 noname 0.0354 13 C4 1.1510 -2.0224 -1.6142 C.2 1 noname 0.0527 14 C5 2.9039 -3.1547 0.4676 C.2 1 noname 0.0574 15 C6 3.1790 -3.3106 -1.0620 C.3 1 noname 0.0796 16 C7 4.4722 -0.7443 1.4463 C.2 1 noname -0.0429 17 C8 2.3144 -0.4564 2.8133 C.2 1 noname 0.1411 18 C9 -1.2533 -0.8935 1.0149 C.2 1 noname 0.1024 19 C10 -1.2372 -0.7253 2.4912 C.2 1 noname 0.0033 20 C11 3.3024 -1.5285 -2.8987 C.3 1 noname -0.0051 21 C12 5.0387 -0.6976 0.1304 C.2 1 noname -0.0069 22 C13 -0.0886 -0.3133 3.2621 C.2 1 noname 0.0164 23 C14 5.3441 -0.8120 2.5993 C.2 1 noname -0.0489 24 C15 6.4264 -0.7691 -0.0030 C.2 1 noname 0.0336 25 C16 7.2435 -0.8302 1.1292 C.2 1 noname 0.0309 26 C17 6.7625 -0.8409 2.4781 C.2 1 noname -0.0152 27 C18 -2.4824 -0.9727 3.1454 C.2 1 noname -0.0137 28 C19 -0.1469 -0.2541 4.6936 C.2 1 noname -0.0250 29 C20 -2.5382 -0.8617 4.5644 C.2 1 noname -0.0506 30 C21 -1.3834 -0.5336 5.3308 C.2 1 noname -0.0357 31 C22 8.3931 -1.2735 -0.5826 C.3 1 noname 0.1587 32 H1 0.9737 -0.4162 -0.3051 H 1 noname 0.0574 33 H2 2.7323 0.1880 0.8949 H 1 noname 0.0621 34 H3 -0.8690 -2.5503 -0.3425 H 1 noname 0.0371 35 H4 -0.0367 -2.6749 1.2234 H 1 noname 0.0371 36 H5 2.8237 -4.2849 -1.3976 H 1 noname 0.0532 37 H6 4.2449 -3.4240 -1.2595 H 1 noname 0.0532 38 H7 3.6879 -2.2233 -3.6449 H 1 noname 0.0399 39 H8 2.6408 -0.8085 -3.3802 H 1 noname 0.0399 40 H9 4.1331 -1.0015 -2.4295 H 1 noname 0.0399 41 H10 0.9453 0.8384 2.0141 H 1 noname 0.1371 42 H11 4.4402 -0.6138 -0.6914 H 1 noname 0.0654 43 H12 4.9285 -0.8400 3.5304 H 1 noname 0.0627 44 H13 7.3850 -0.8672 3.2857 H 1 noname 0.0651 45 H14 -3.3128 -1.2232 2.6087 H 1 noname 0.0630 46 H15 0.6806 -0.0167 5.2406 H 1 noname 0.0639 47 H16 -3.4252 -1.0207 5.0424 H 1 noname 0.0622 48 H17 -1.4460 -0.4993 6.3483 H 1 noname 0.0623 49 H18 8.4623 -2.3545 -0.7038 H 1 noname 0.0892 50 H19 9.2322 -0.8731 -1.1515 H 1 noname 0.0892 @BOND 1 1 13 2 2 2 14 2 3 3 17 2 4 4 18 2 5 5 24 1 6 5 31 1 7 6 25 1 8 6 31 1 9 7 10 1 10 7 11 1 11 7 14 1 12 8 13 1 13 8 15 1 14 8 20 1 15 9 17 1 16 9 22 1 17 9 41 1 18 10 12 1 19 10 13 1 20 10 32 1 21 11 16 1 22 11 17 1 23 11 33 1 24 12 18 1 25 12 34 1 26 12 35 1 27 14 15 1 28 15 36 1 29 15 37 1 30 16 21 2 31 16 23 1 32 18 19 1 33 19 22 1 34 19 27 2 35 20 38 1 36 20 39 1 37 20 40 1 38 21 24 1 39 21 42 1 40 22 28 2 41 23 26 2 42 23 43 1 43 24 25 2 44 25 26 1 45 26 44 1 46 27 29 1 47 27 45 1 48 28 30 1 49 28 46 1 50 29 30 2 51 29 47 1 52 30 48 1 53 31 49 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1