@MOLECULE DB04967 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.6923 -0.1140 -0.3394 S.3 1 noname -0.0837 2 C1 -0.0072 0.1363 0.0121 C.2 1 noname 0.0039 3 C2 2.4946 1.4213 -0.1171 C.2 1 noname 0.0141 4 C3 -0.5294 1.4790 0.1057 C.2 1 noname -0.0084 5 C4 -0.9076 -0.9836 0.1507 C.2 1 noname -0.0537 6 C5 1.7286 2.6343 0.0456 C.2 1 noname 0.0069 7 C6 3.9167 1.4353 -0.2221 C.2 1 noname -0.0236 8 C7 0.3083 2.6217 -0.0381 C.2 1 noname 0.0731 9 C8 -1.9431 1.6379 0.3475 C.2 1 noname 0.0021 10 C9 -2.2910 -0.7873 0.3613 C.2 1 noname -0.0439 11 C10 -0.5164 -2.4036 0.0647 C.3 1 noname 0.0009 12 C11 2.4465 3.8722 0.2152 C.2 1 noname -0.0123 13 C12 4.5875 2.6738 -0.1112 C.2 1 noname -0.0357 14 O1 -0.2400 3.6973 -0.3568 O.2 1 noname -0.2936 15 N1 -2.6248 2.8212 0.4981 N.3 1 noname -0.1360 16 C13 -2.7937 0.5172 0.4473 C.2 1 noname -0.0560 17 C14 3.8600 3.8711 0.1296 C.2 1 noname -0.0457 18 C15 -2.4499 3.8653 1.4664 C.3 1 noname 0.0128 19 C16 -3.4662 4.9787 1.2050 C.3 1 noname 0.0111 20 N2 -3.2880 6.0427 2.1917 N.3 1 noname -0.3025 21 C17 -4.2591 7.1067 1.9419 C.3 1 noname -0.0046 22 C18 -1.9340 6.5840 2.0857 C.3 1 noname -0.0046 23 C19 -5.6760 6.5403 2.0529 C.3 1 noname -0.0524 24 C20 -1.7475 7.6974 3.1183 C.3 1 noname -0.0524 25 H1 4.4804 0.5165 -0.3841 H 1 noname 0.0634 26 H2 -2.9666 -1.6374 0.4569 H 1 noname 0.0626 27 H3 -0.4042 -2.8111 1.0694 H 1 noname 0.0280 28 H4 -1.2861 -2.9608 -0.4695 H 1 noname 0.0280 29 H5 0.4300 -2.4881 -0.4695 H 1 noname 0.0280 30 H6 1.9211 4.8076 0.4078 H 1 noname 0.0630 31 H7 5.6723 2.7057 -0.2120 H 1 noname 0.0623 32 H8 -3.3504 2.9391 -0.1945 H 1 noname 0.1281 33 H9 -3.8639 0.6626 0.5944 H 1 noname 0.0639 34 H10 4.3989 4.8107 0.2516 H 1 noname 0.0622 35 H11 -2.6873 3.4152 2.4304 H 1 noname 0.0445 36 H12 -1.4548 4.2712 1.2848 H 1 noname 0.0445 37 H13 -3.2265 5.4223 0.2386 H 1 noname 0.0443 38 H14 -4.4591 4.5663 1.3842 H 1 noname 0.0443 39 H15 -4.1290 7.8275 2.7491 H 1 noname 0.0427 40 H16 -4.1080 7.4141 0.9071 H 1 noname 0.0427 41 H17 -1.2628 5.7688 2.3562 H 1 noname 0.0427 42 H18 -1.8689 7.0382 1.0970 H 1 noname 0.0427 43 H19 -5.9433 6.4334 3.1042 H 1 noname 0.0243 44 H20 -6.3775 7.2183 1.5668 H 1 noname 0.0243 45 H21 -5.7168 5.5655 1.5668 H 1 noname 0.0243 46 H22 -1.8178 7.2778 4.1218 H 1 noname 0.0243 47 H23 -0.7682 8.1569 2.9844 H 1 noname 0.0243 48 H24 -2.5237 8.4509 2.9844 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 6 8 1 13 7 13 2 14 8 14 2 15 9 15 1 16 9 16 2 17 10 16 1 18 12 17 2 19 13 17 1 20 15 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1