@MOLECULE 69333897 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9210 -0.9416 -2.3476 O.3 1 noname -0.3488 2 O2 -1.5525 1.1542 -1.1078 O.3 1 noname -0.3488 3 C1 0.1870 -3.0544 -0.1088 C.3 1 noname -0.0493 4 C2 -0.6737 -1.9590 0.5471 C.3 1 noname -0.0267 5 C3 -0.2202 -4.4501 0.3623 C.3 1 noname -0.0532 6 C4 -0.3481 -0.6098 0.0776 C.2 1 noname -0.0259 7 C5 -1.1582 -0.2358 -1.0959 C.3 1 noname 0.1798 8 C6 0.6644 -5.4965 -0.3185 C.3 1 noname -0.0561 9 C7 0.4962 0.1861 0.8040 C.2 1 noname -0.0344 10 C8 0.2568 -6.8937 0.1532 C.3 1 noname -0.0654 11 C9 0.9241 1.4861 0.5512 C.2 1 noname -0.0447 12 C10 -2.6459 1.4383 -1.9940 C.3 1 noname 0.0474 13 C11 0.2560 -0.6260 -3.1066 C.3 1 noname 0.0474 14 C12 1.1601 1.9396 -0.7596 C.2 1 noname -0.0506 15 C13 1.1553 2.4242 1.5889 C.2 1 noname -0.0506 16 C14 -2.9803 2.9299 -1.9294 C.3 1 noname -0.0414 17 C15 0.2927 -1.4855 -4.3718 C.3 1 noname -0.0414 18 C16 1.3675 3.2896 -1.0539 C.2 1 noname -0.0589 19 C17 1.5013 3.7541 1.3160 C.2 1 noname -0.0589 20 C18 1.5511 4.1961 -0.0064 C.2 1 noname -0.0617 21 H1 0.0884 -2.9936 -1.1927 H 1 noname 0.0270 22 H2 1.2444 -2.8783 0.0890 H 1 noname 0.0270 23 H3 -1.7277 -2.1644 0.3599 H 1 noname 0.0314 24 H4 -0.4608 -2.0402 1.6130 H 1 noname 0.0314 25 H5 -1.2631 -4.6314 0.1024 H 1 noname 0.0266 26 H6 -0.0979 -4.5187 1.4432 H 1 noname 0.0266 27 H7 -2.0936 -0.7538 -0.8841 H 1 noname 0.0974 28 H8 0.5421 -5.4278 -1.3994 H 1 noname 0.0264 29 H9 1.7073 -5.3151 -0.0586 H 1 noname 0.0264 30 H10 0.8408 -0.1785 1.6655 H 1 noname 0.0630 31 H11 0.8870 -7.6391 -0.3319 H 1 noname 0.0230 32 H12 -0.7862 -7.0750 -0.1067 H 1 noname 0.0230 33 H13 0.3790 -6.9623 1.2341 H 1 noname 0.0230 34 H14 0.2378 0.4280 -3.3838 H 1 noname 0.0564 35 H15 1.1417 -0.8280 -2.5043 H 1 noname 0.0564 36 H16 -3.5176 0.8571 -1.6933 H 1 noname 0.0564 37 H17 -2.3659 1.1725 -3.0133 H 1 noname 0.0564 38 H18 1.1445 1.2758 -1.5257 H 1 noname 0.0628 39 H19 1.0883 2.1616 2.5604 H 1 noname 0.0628 40 H20 1.1863 -1.2459 -4.9480 H 1 noname 0.0254 41 H21 -0.5930 -1.2835 -4.9741 H 1 noname 0.0254 42 H22 0.3109 -2.5395 -4.0946 H 1 noname 0.0254 43 H23 -3.8104 3.1456 -2.6022 H 1 noname 0.0254 44 H24 -3.2603 3.1957 -0.9101 H 1 noname 0.0254 45 H25 -2.1086 3.5110 -2.2301 H 1 noname 0.0254 46 H26 1.3666 3.6156 -2.0077 H 1 noname 0.0622 47 H27 1.7264 4.4136 2.0699 H 1 noname 0.0622 48 H28 1.7338 5.1789 -0.2093 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 13 1 3 2 7 1 4 2 12 1 5 3 4 1 6 3 5 1 7 3 21 1 8 3 22 1 9 4 6 1 10 4 23 1 11 4 24 1 12 5 8 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 9 2 17 7 27 1 18 8 10 1 19 8 28 1 20 8 29 1 21 9 11 1 22 9 30 1 23 10 31 1 24 10 32 1 25 10 33 1 26 11 14 2 27 11 15 1 28 12 16 1 29 12 36 1 30 12 37 1 31 13 17 1 32 13 34 1 33 13 35 1 34 14 18 1 35 14 38 1 36 15 19 2 37 15 39 1 38 16 43 1 39 16 44 1 40 16 45 1 41 17 40 1 42 17 41 1 43 17 42 1 44 18 20 2 45 18 46 1 46 19 20 1 47 19 47 1 48 20 48 1 @SUBSTRUCTURE 1 noname 1