@MOLECULE 57509244 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2091 2.2220 -1.2837 O.3 1 noname -0.1670 2 O2 -3.0361 3.5014 -1.9854 O.3 1 noname -0.1676 3 O3 -2.7637 2.9407 0.1789 O.2 1 noname -0.2093 4 O4 -6.0084 5.5010 -2.6714 O.3 1 noname -0.3909 5 C1 0.2578 0.3335 -0.8244 C.3 1 noname -0.0119 6 C2 -0.4846 1.5782 -0.2458 C.3 1 noname 0.0730 7 C3 1.6030 -0.0849 -0.1496 C.3 1 noname -0.0474 8 C4 1.4350 1.9628 1.4764 C.3 1 noname -0.0417 9 C5 0.4356 2.6219 0.4735 C.3 1 noname -0.0231 10 C6 1.8539 0.4722 1.2970 C.3 1 noname -0.0502 11 C7 -0.6533 -0.9004 -0.7756 C.3 1 noname -0.0418 12 C8 2.6873 2.8338 1.5951 C.3 1 noname -0.0624 13 C9 -1.9113 -0.6386 -1.6062 C.3 1 noname -0.0624 14 C10 0.0927 -2.1080 -1.3466 C.3 1 noname -0.0624 15 C11 -2.3474 2.8894 -0.9987 C.2 1 noname 0.1404 16 C12 -4.2335 4.2034 -1.6856 C.3 1 noname 0.0845 17 C13 -4.8111 4.7989 -2.9712 C.3 1 noname 0.0754 18 C14 -5.1141 3.6741 -3.9630 C.3 1 noname -0.0367 19 H1 0.4534 0.5442 -1.8852 H 1 noname 0.0332 20 H2 -1.1552 1.1937 0.5226 H 1 noname 0.0613 21 H3 1.6815 -1.1720 -0.1389 H 1 noname 0.0270 22 H4 2.3857 0.3540 -0.7683 H 1 noname 0.0270 23 H5 0.9598 1.9866 2.4571 H 1 noname 0.0301 24 H6 -0.1823 3.3485 1.0010 H 1 noname 0.0296 25 H7 1.0390 3.0920 -0.3031 H 1 noname 0.0296 26 H8 1.3215 -0.1445 2.0212 H 1 noname 0.0269 27 H9 2.9045 0.3509 1.5609 H 1 noname 0.0269 28 H10 -0.9356 -1.1029 0.2575 H 1 noname 0.0301 29 H11 3.3848 2.3738 2.2951 H 1 noname 0.0233 30 H12 2.4087 3.8234 1.9572 H 1 noname 0.0233 31 H13 3.1606 2.9247 0.6174 H 1 noname 0.0233 32 H14 -2.5584 -1.5150 -1.5715 H 1 noname 0.0233 33 H15 -2.4427 0.2218 -1.1994 H 1 noname 0.0233 34 H16 -1.6289 -0.4360 -2.6393 H 1 noname 0.0233 35 H17 -0.5545 -2.9844 -1.3120 H 1 noname 0.0233 36 H18 0.3750 -1.9055 -2.3797 H 1 noname 0.0233 37 H19 0.9889 -2.2945 -0.7549 H 1 noname 0.0233 38 H20 -4.9570 3.5167 -1.2462 H 1 noname 0.0601 39 H21 -4.0176 5.0048 -0.9790 H 1 noname 0.0601 40 H22 -4.0875 5.4856 -3.4106 H 1 noname 0.0621 41 H23 -4.1950 3.1352 -4.1931 H 1 noname 0.0257 42 H24 -5.8376 2.9874 -3.5236 H 1 noname 0.0257 43 H25 -5.5256 4.0983 -4.8789 H 1 noname 0.0257 44 H26 -5.8143 6.2215 -2.0361 H 1 noname 0.2105 @BOND 1 6 1 1 2 1 15 1 3 2 15 1 4 2 16 1 5 3 15 2 6 4 17 1 7 4 44 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 19 1 12 6 9 1 13 6 20 1 14 7 10 1 15 7 21 1 16 7 22 1 17 8 9 1 18 8 10 1 19 8 12 1 20 8 23 1 21 9 24 1 22 9 25 1 23 10 26 1 24 10 27 1 25 11 13 1 26 11 14 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 14 37 1 37 16 17 1 38 16 38 1 39 16 39 1 40 17 18 1 41 17 40 1 42 18 41 1 43 18 42 1 44 18 43 1 @SUBSTRUCTURE 1 noname 1