@MOLECULE 91667683 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -7.9730 -6.9052 -1.8343 O.3 1 noname -0.3959 2 O2 -4.3305 -0.8935 -0.7082 O.2 1 noname -0.2950 3 O3 -1.7680 0.4083 2.6769 O.3 1 noname -0.2138 4 O4 0.1745 -0.4341 1.9089 O.2 1 noname -0.2493 5 N1 -2.7292 -1.5951 0.9463 N.3 1 noname -0.0701 6 C1 -6.0165 -5.0745 -0.7953 C.3 1 noname -0.0366 7 C2 -6.9681 -3.9800 -0.2212 C.3 1 noname -0.0494 8 C3 -4.4821 -4.9717 -0.5507 C.3 1 noname -0.0494 9 C4 -4.8950 -2.7497 0.8171 C.3 1 noname 0.0327 10 C5 -6.2838 -2.6355 0.0980 C.3 1 noname -0.0419 11 C6 -4.1231 -4.1203 0.6898 C.3 1 noname -0.0419 12 C7 -6.2838 -5.2489 -2.2916 C.3 1 noname -0.0181 13 C8 -4.0081 -1.6454 0.2370 C.2 1 noname 0.0424 14 C9 -7.7379 -5.6751 -2.5036 C.3 1 noname 0.0460 15 C10 -6.0305 -3.9236 -3.0128 C.3 1 noname -0.0601 16 C11 -1.7257 -0.6899 0.4158 C.3 1 noname 0.1039 17 C12 -0.7888 -1.4377 -0.5780 C.3 1 noname -0.0024 18 C13 -1.0445 -0.2241 1.7287 C.2 1 noname 0.1442 19 C14 0.2093 -0.5515 -1.1881 C.2 1 noname -0.0540 20 C15 1.4823 -0.4485 -0.5270 C.2 1 noname -0.0566 21 C16 -0.1239 0.2540 -2.3345 C.2 1 noname -0.0566 22 C17 2.4167 0.5324 -0.9828 C.2 1 noname -0.0604 23 C18 0.8208 1.2309 -2.7836 C.2 1 noname -0.0604 24 C19 2.0632 1.3624 -2.0887 C.2 1 noname -0.0616 25 H1 -6.3535 -5.9956 -0.3197 H 1 noname 0.0306 26 H2 -7.7909 -3.8130 -0.9163 H 1 noname 0.0270 27 H3 -7.3281 -4.3665 0.7323 H 1 noname 0.0270 28 H4 -4.0643 -5.9721 -0.4381 H 1 noname 0.0270 29 H5 -4.0643 -4.4538 -1.4140 H 1 noname 0.0270 30 H6 -5.0416 -2.4970 1.8653 H 1 noname 0.0397 31 H7 -4.2791 -4.7104 1.5930 H 1 noname 0.0274 32 H8 -3.0505 -3.9265 0.6906 H 1 noname 0.0274 33 H9 -6.9542 -2.0201 0.6981 H 1 noname 0.0274 34 H10 -6.0811 -2.1696 -0.8663 H 1 noname 0.0274 35 H11 -5.6189 -6.0138 -2.6928 H 1 noname 0.0326 36 H12 -8.4029 -4.9102 -2.1024 H 1 noname 0.0566 37 H13 -7.9284 -5.7993 -3.5696 H 1 noname 0.0566 38 H14 -6.2210 -4.0478 -4.0788 H 1 noname 0.0234 39 H15 -6.6955 -3.1587 -2.6116 H 1 noname 0.0234 40 H16 -4.9946 -3.6199 -2.8618 H 1 noname 0.0234 41 H17 -2.5604 -2.1392 1.7314 H 1 noname 0.1318 42 H18 -2.1627 0.1889 -0.0628 H 1 noname 0.0581 43 H19 -8.9044 -7.1781 -1.9700 H 1 noname 0.2100 44 H20 -1.3873 -1.9041 -1.3606 H 1 noname 0.0337 45 H21 -0.2935 -2.2003 0.0230 H 1 noname 0.0337 46 H22 1.7140 -1.0640 0.2527 H 1 noname 0.0625 47 H23 -1.0145 0.1310 -2.8162 H 1 noname 0.0625 48 H24 -1.3394 1.0675 3.2619 H 1 noname 0.2213 49 H25 3.3220 0.6376 -0.5248 H 1 noname 0.0622 50 H26 0.6109 1.8237 -3.5867 H 1 noname 0.0622 51 H27 2.7228 2.0774 -2.3953 H 1 noname 0.0622 @BOND 1 1 14 1 2 1 43 1 3 2 13 2 4 3 18 1 5 3 48 1 6 4 18 2 7 5 13 1 8 16 5 1 9 5 41 1 10 6 7 1 11 6 8 1 12 6 12 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 8 11 1 18 8 28 1 19 8 29 1 20 9 10 1 21 9 11 1 22 9 13 1 23 9 30 1 24 10 33 1 25 10 34 1 26 11 31 1 27 11 32 1 28 12 14 1 29 12 15 1 30 12 35 1 31 14 36 1 32 14 37 1 33 15 38 1 34 15 39 1 35 15 40 1 36 16 17 1 37 16 18 1 38 16 42 1 39 17 19 1 40 17 44 1 41 17 45 1 42 19 20 2 43 19 21 1 44 20 22 1 45 20 46 1 46 21 23 2 47 21 47 1 48 22 24 2 49 22 49 1 50 23 24 1 51 23 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1