@MOLECULE DB01120 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.8954 1.2342 -5.4856 S 1 noname -0.0809 2 O1 2.9807 0.4161 -6.8463 O.2 1 noname -0.1921 3 O2 4.0574 0.7609 -4.5090 O.2 1 noname -0.1921 4 N1 1.4060 0.9585 -4.7588 N.3 1 noname 0.1329 5 C1 3.0720 2.9231 -5.8161 C.2 1 noname 0.0090 6 C2 1.0935 -0.2668 -4.3155 C.2 1 noname 0.0385 7 C3 3.1668 3.8303 -4.7672 C.2 1 noname 0.0122 8 C4 3.1190 3.3729 -7.1305 C.2 1 noname 0.0122 9 O3 1.9100 -1.2046 -4.4426 O.2 1 noname -0.2734 10 N2 -0.0945 -0.4867 -3.7358 N.3 1 noname -0.0522 11 C5 3.3087 5.1873 -5.0328 C.2 1 noname -0.0416 12 C6 3.2609 4.7299 -7.3960 C.2 1 noname -0.0416 13 N3 -0.4075 -1.7138 -3.2917 N.3 1 noname -0.1932 14 C7 3.3557 5.6371 -6.3472 C.2 1 noname -0.0258 15 C8 -0.6658 -1.6605 -1.8404 C.3 1 noname 0.0168 16 C9 -1.6192 -2.1957 -3.9883 C.3 1 noname 0.0168 17 C10 3.5047 7.0625 -6.6261 C.3 1 noname 0.0026 18 C11 -1.4139 -2.9587 -1.7493 C.3 1 noname -0.0230 19 C12 -2.4038 -2.8533 -2.8548 C.3 1 noname -0.0230 20 C13 -2.3261 -3.3779 -0.6228 C.3 1 noname -0.0488 21 C14 -2.8578 -4.2872 -2.8801 C.3 1 noname -0.0488 22 C15 -3.0754 -4.5125 -1.3625 C.3 1 noname -0.0526 23 H1 0.6335 1.5819 -4.5728 H 1 noname 0.1550 24 H2 3.1299 3.4776 -3.7366 H 1 noname 0.0639 25 H3 3.0446 2.6615 -7.9529 H 1 noname 0.0639 26 H4 -0.7534 0.2719 -3.6336 H 1 noname 0.1521 27 H5 3.3831 5.8988 -4.2103 H 1 noname 0.0625 28 H6 3.2977 5.0826 -8.4267 H 1 noname 0.0625 29 H7 0.2798 -1.7442 -1.3048 H 1 noname 0.0448 30 H8 -1.3416 -0.8324 -1.6269 H 1 noname 0.0448 31 H9 -2.1721 -1.3237 -4.3376 H 1 noname 0.0448 32 H10 -1.3130 -2.9662 -4.6958 H 1 noname 0.0448 33 H11 3.5622 7.6124 -5.6867 H 1 noname 0.0279 34 H12 4.4167 7.2270 -7.1998 H 1 noname 0.0279 35 H13 2.6464 7.4121 -7.1998 H 1 noname 0.0279 36 H14 -0.5856 -3.6654 -1.6990 H 1 noname 0.0319 37 H15 -3.3098 -2.2483 -2.8182 H 1 noname 0.0319 38 H16 -1.7221 -3.8034 0.1786 H 1 noname 0.0270 39 H17 -3.0186 -2.5636 -0.4097 H 1 noname 0.0270 40 H18 -3.8189 -4.3357 -3.3921 H 1 noname 0.0270 41 H19 -2.0274 -4.9060 -3.2200 H 1 noname 0.0270 42 H20 -2.5841 -5.4495 -1.1001 H 1 noname 0.0267 43 H21 -4.1391 -4.3807 -1.1643 H 1 noname 0.0267 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 11 14 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 1 24 21 22 1 25 4 23 1 26 7 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1