@MOLECULE 71315561 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.8704 -5.2135 2.8031 O.3 1 noname -0.2661 2 O2 -0.1568 -2.4101 3.9207 O.3 1 noname -0.3882 3 O3 0.1827 -5.7026 -1.0495 O.2 1 noname -0.2946 4 O4 2.2804 -1.3892 3.9495 O.3 1 noname -0.3935 5 C1 1.6133 -3.9687 -0.4373 C.3 1 noname 0.0149 6 C2 0.5030 -2.8765 -0.4353 C.3 1 noname -0.0206 7 C3 1.6830 -6.3371 0.5647 C.2 1 noname 0.0076 8 C4 1.0940 -5.3356 -0.2679 C.2 1 noname 0.1056 9 C5 0.8962 -1.4922 -0.0508 C.2 1 noname -0.0547 10 C6 1.9807 -6.2744 1.9638 C.2 1 noname 0.0364 11 C7 0.8452 -3.4050 4.0424 C.3 1 noname 0.1010 12 C8 0.6825 -4.4187 2.8879 C.3 1 noname 0.0816 13 C9 1.9999 -7.5453 -0.1013 C.2 1 noname -0.0125 14 C10 2.5607 -7.3808 2.6306 C.2 1 noname -0.0193 15 C11 2.2680 -2.7936 4.1703 C.3 1 noname 0.0715 16 C12 0.2276 -0.3834 -0.6519 C.2 1 noname -0.0571 17 C13 1.8651 -1.2507 0.9605 C.2 1 noname -0.0571 18 C14 2.5815 -8.6338 0.5599 C.2 1 noname -0.0608 19 C15 2.8637 -8.5531 1.9276 C.2 1 noname -0.0342 20 C16 0.4718 0.9261 -0.1846 C.2 1 noname -0.0605 21 C17 2.0567 0.0493 1.4143 C.2 1 noname -0.0605 22 C18 1.3403 1.1351 0.8918 C.2 1 noname -0.0616 23 H1 2.1810 -3.9081 -1.3658 H 1 noname 0.0353 24 H2 2.3677 -3.7613 0.3218 H 1 noname 0.0353 25 H3 -0.3283 -3.2046 0.1886 H 1 noname 0.0320 26 H4 0.0234 -2.8379 -1.4133 H 1 noname 0.0320 27 H5 0.6784 -3.8931 4.9892 H 1 noname 0.0649 28 H6 -0.1728 -5.0638 3.0887 H 1 noname 0.0600 29 H7 0.5473 -3.9150 1.9307 H 1 noname 0.0600 30 H8 1.8174 -7.6448 -1.1011 H 1 noname 0.0631 31 H9 2.7772 -7.3412 3.6352 H 1 noname 0.0650 32 H10 2.6684 -3.0091 5.1610 H 1 noname 0.0591 33 H11 2.9230 -3.2904 3.4546 H 1 noname 0.0591 34 H12 -0.4571 -0.5041 -1.4219 H 1 noname 0.0625 35 H13 2.4442 -1.9769 1.3959 H 1 noname 0.0625 36 H14 2.8001 -9.4782 0.0363 H 1 noname 0.0622 37 H15 3.2908 -9.3439 2.4081 H 1 noname 0.0623 38 H16 0.0141 1.7349 -0.5972 H 1 noname 0.0622 39 H17 2.7464 0.2356 2.1496 H 1 noname 0.0622 40 H18 1.4923 2.0675 1.3025 H 1 noname 0.0622 41 H19 -1.0412 -2.8296 3.9690 H 1 noname 0.2106 42 H20 3.1960 -1.0522 4.0408 H 1 noname 0.2101 @BOND 1 1 10 1 2 1 12 1 3 2 11 1 4 2 41 1 5 3 8 2 6 4 15 1 7 4 42 1 8 5 6 1 9 5 8 1 10 5 23 1 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 7 8 1 16 7 10 1 17 7 13 2 18 9 16 2 19 9 17 1 20 10 14 2 21 11 12 1 22 11 15 1 23 11 27 1 24 12 28 1 25 12 29 1 26 13 18 1 27 13 30 1 28 14 19 1 29 14 31 1 30 15 32 1 31 15 33 1 32 16 20 1 33 16 34 1 34 17 21 2 35 17 35 1 36 18 19 2 37 18 36 1 38 19 37 1 39 20 22 2 40 20 38 1 41 21 22 1 42 21 39 1 43 22 40 1 @SUBSTRUCTURE 1 noname 1