@MOLECULE 121000435 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.3781 0.9239 -1.8005 O.3 1 noname -0.2595 2 O2 4.3827 -1.4669 -2.3331 O.3 1 noname -0.3888 3 O3 -0.5715 3.0297 -0.0509 O.3 1 noname -0.2669 4 N1 -1.9660 -2.9144 0.3640 N.3 1 noname -0.3020 5 C1 0.4125 -1.4800 -1.2294 C.3 1 noname 0.0444 6 C2 0.9084 -0.3506 -2.2247 C.3 1 noname 0.0804 7 C3 -0.1414 -0.6274 -0.1647 C.2 1 noname -0.0018 8 C4 -0.7598 -2.3287 -1.8603 C.3 1 noname -0.0245 9 C5 2.4348 -0.0869 -2.3751 C.3 1 noname 0.0048 10 C6 1.4977 -2.2718 -0.6299 C.2 1 noname -0.0679 11 C7 -0.1087 0.7229 -0.5530 C.2 1 noname 0.0358 12 C8 -1.4475 -3.3968 -0.9475 C.3 1 noname -0.0005 13 C9 -0.7163 -1.0149 1.0883 C.2 1 noname -0.0425 14 C10 3.3929 -0.9100 -1.4843 C.3 1 noname 0.0747 15 C11 -0.9766 -2.4396 1.3753 C.3 1 noname 0.0235 16 C12 2.8012 -2.0070 -0.7478 C.2 1 noname -0.0638 17 C13 -0.5926 1.7331 0.3246 C.2 1 noname 0.0287 18 C14 -1.1602 -0.0078 1.9866 C.2 1 noname -0.0523 19 C15 -1.0975 1.3639 1.5985 C.2 1 noname -0.0190 20 C16 -2.8165 -3.9434 0.9601 C.3 1 noname -0.0130 21 C17 0.6608 3.6161 0.3412 C.3 1 noname 0.0424 22 H1 0.5470 -0.5505 -3.2442 H 1 noname 0.0622 23 H2 -1.5160 -1.6574 -2.2672 H 1 noname 0.0293 24 H3 -0.3539 -2.8932 -2.6998 H 1 noname 0.0293 25 H4 2.6351 0.9759 -2.2390 H 1 noname 0.0323 26 H5 2.7011 -0.1741 -3.4285 H 1 noname 0.0323 27 H6 1.2409 -3.0649 -0.0959 H 1 noname 0.0583 28 H7 -2.2518 -3.8830 -1.4996 H 1 noname 0.0431 29 H8 -0.6881 -4.1390 -0.7014 H 1 noname 0.0431 30 H9 3.9031 -0.2389 -0.7885 H 1 noname 0.0646 31 H10 -1.4025 -2.5371 2.3739 H 1 noname 0.0481 32 H11 -0.0727 -3.0302 1.2261 H 1 noname 0.0481 33 H12 3.4248 -2.6218 -0.2859 H 1 noname 0.0599 34 H13 -1.5223 -0.2642 2.9050 H 1 noname 0.0627 35 H14 -1.4187 2.0862 2.2430 H 1 noname 0.0651 36 H15 -3.1957 -3.5906 1.9192 H 1 noname 0.0394 37 H16 -3.6531 -4.1541 0.2939 H 1 noname 0.0394 38 H17 -2.2348 -4.8526 1.1116 H 1 noname 0.0394 39 H18 4.8679 -0.7458 -2.7859 H 1 noname 0.2108 40 H19 0.6778 4.6629 0.0380 H 1 noname 0.0535 41 H20 0.7666 3.5496 1.4240 H 1 noname 0.0535 42 H21 1.4841 3.0858 -0.1375 H 1 noname 0.0535 @BOND 1 1 6 1 2 1 11 1 3 14 2 1 4 2 39 1 5 3 17 1 6 3 21 1 7 4 12 1 8 4 15 1 9 4 20 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 10 1 14 6 9 1 15 6 22 1 16 7 11 1 17 7 13 2 18 8 12 1 19 8 23 1 20 8 24 1 21 9 14 1 22 9 25 1 23 9 26 1 24 10 16 2 25 10 27 1 26 11 17 2 27 12 28 1 28 12 29 1 29 13 15 1 30 13 18 1 31 14 16 1 32 14 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 17 19 1 37 18 19 2 38 18 34 1 39 19 35 1 40 20 36 1 41 20 37 1 42 20 38 1 43 21 40 1 44 21 41 1 45 21 42 1 @SUBSTRUCTURE 1 noname 1