@MOLECULE 91810604 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.9572 3.9510 0.2241 O.3 1 noname -0.3929 2 O2 2.8007 -2.4311 1.5240 O.3 1 noname -0.3866 3 O3 0.4006 -6.1671 3.6969 O.3 1 noname -0.2772 4 N1 0.3432 -0.0172 -0.0960 N.3 1 noname -0.2970 5 N2 -0.0531 -4.8957 -1.7132 N.2 1 noname -0.2489 6 C1 1.3351 1.7025 1.5575 C.3 1 noname -0.0321 7 C2 1.1760 2.3167 0.0900 C.3 1 noname 0.0002 8 C3 1.6817 -0.5160 0.4627 C.3 1 noname 0.0401 9 C4 2.2741 0.4530 1.5450 C.3 1 noname -0.0314 10 C5 0.5518 1.2502 -0.8753 C.3 1 noname 0.0042 11 C6 -0.0591 1.1816 2.0832 C.3 1 noname -0.0371 12 C7 -0.6904 0.2600 0.9757 C.3 1 noname -0.0011 13 C8 2.4437 2.8953 -0.5747 C.3 1 noname 0.0556 14 C9 1.5512 -1.9576 1.0083 C.3 1 noname 0.0953 15 C10 2.0916 3.4316 -1.9637 C.3 1 noname -0.0386 16 C11 1.0256 -2.9792 0.0378 C.2 1 noname -0.0198 17 C12 0.6994 -4.2841 0.5283 C.2 1 noname 0.0116 18 C13 0.7424 -2.6832 -1.3414 C.2 1 noname -0.0214 19 C14 0.0976 -5.2429 -0.3888 C.2 1 noname 0.0247 20 C15 0.8343 -4.6339 1.9172 C.2 1 noname -0.0009 21 C16 0.2235 -3.6514 -2.2095 C.2 1 noname -0.0104 22 C17 -0.4030 -6.4939 0.0749 C.2 1 noname -0.0024 23 C18 0.3110 -5.8518 2.3873 C.2 1 noname 0.0058 24 C19 -0.3183 -6.7575 1.4704 C.2 1 noname -0.0128 25 C20 1.6113 -6.8707 3.9326 C.3 1 noname 0.0423 26 H1 1.7234 2.4333 2.2637 H 1 noname 0.0308 27 H2 0.4683 3.1426 0.1326 H 1 noname 0.0345 28 H3 2.4298 -0.5836 -0.3281 H 1 noname 0.0497 29 H4 2.2467 -0.0319 2.5208 H 1 noname 0.0286 30 H5 3.2980 0.7033 1.2672 H 1 noname 0.0286 31 H6 -0.4080 1.6118 -1.2445 H 1 noname 0.0434 32 H7 1.2616 1.1114 -1.6908 H 1 noname 0.0434 33 H8 -0.7176 2.0302 2.2684 H 1 noname 0.0282 34 H9 0.1125 0.6356 3.0108 H 1 noname 0.0282 35 H10 -1.5492 0.7626 0.5309 H 1 noname 0.0430 36 H11 -0.9884 -0.6563 1.4854 H 1 noname 0.0430 37 H12 3.1953 2.1114 -0.6676 H 1 noname 0.0600 38 H13 0.8778 -1.9294 1.8801 H 1 noname 0.0668 39 H14 1.6975 2.6212 -2.5769 H 1 noname 0.0257 40 H15 1.3401 4.2155 -1.8708 H 1 noname 0.0257 41 H16 2.9866 3.8401 -2.4331 H 1 noname 0.0257 42 H17 3.7618 4.3183 -0.1978 H 1 noname 0.2104 43 H18 3.4717 -2.4267 0.8097 H 1 noname 0.2109 44 H19 0.9241 -1.7441 -1.6957 H 1 noname 0.0642 45 H20 1.3088 -3.9998 2.5600 H 1 noname 0.0657 46 H21 0.0552 -3.4335 -3.1916 H 1 noname 0.0839 47 H22 -0.8066 -7.1743 -0.5690 H 1 noname 0.0646 48 H23 -0.7198 -7.6225 1.8322 H 1 noname 0.0650 49 H24 1.6837 -7.1252 4.9900 H 1 noname 0.0535 50 H25 1.6227 -7.7838 3.3375 H 1 noname 0.0535 51 H26 2.4569 -6.2431 3.6513 H 1 noname 0.0535 @BOND 1 13 1 1 2 1 42 1 3 14 2 1 4 2 43 1 5 3 23 1 6 3 25 1 7 4 8 1 8 4 10 1 9 4 12 1 10 5 19 2 11 5 21 1 12 6 7 1 13 6 9 1 14 6 11 1 15 6 26 1 16 7 10 1 17 7 13 1 18 7 27 1 19 8 9 1 20 8 14 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 31 1 25 10 32 1 26 11 12 1 27 11 33 1 28 11 34 1 29 12 35 1 30 12 36 1 31 13 15 1 32 13 37 1 33 14 16 1 34 14 38 1 35 15 39 1 36 15 40 1 37 15 41 1 38 16 17 2 39 16 18 1 40 17 19 1 41 17 20 1 42 18 21 2 43 18 44 1 44 19 22 1 45 20 23 2 46 20 45 1 47 21 46 1 48 22 24 2 49 22 47 1 50 23 24 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 @SUBSTRUCTURE 1 noname 1