@MOLECULE DB07334 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 7.1658 0.9415 3.5280 S 1 noname -0.0337 2 O1 8.2486 1.7934 2.6975 O.2 1 noname -0.1962 3 O2 6.7528 1.8344 4.8020 O.2 1 noname -0.1962 4 C1 5.7085 0.6524 2.5524 C.2 1 noname -0.0003 5 C2 7.9426 -0.6394 4.1074 C.3 1 noname 0.0590 6 C3 5.4400 1.3932 1.3573 C.2 1 noname 0.0279 7 C4 4.8391 -0.3768 3.0073 C.2 1 noname 0.0044 8 C5 8.2819 -1.5613 2.9316 C.3 1 noname -0.0486 9 C6 4.2327 1.0809 0.6672 C.2 1 noname 0.0215 10 C7 3.6406 -0.6747 2.3425 C.2 1 noname -0.0081 11 N1 4.0327 1.7998 -0.4691 N.3 1 noname 0.0515 12 C8 3.3068 0.1064 1.2021 C.2 1 noname 0.0344 13 C9 3.0157 1.5632 -1.3308 C.2 1 noname 0.1191 14 O3 2.0680 -0.1240 0.6746 O.3 1 noname -0.2702 15 O4 2.7176 0.3295 -1.7734 O.3 1 noname -0.3498 16 N2 2.0345 2.4327 -1.6064 N.2 1 noname -0.1977 17 C10 1.0282 0.6969 1.2365 C.3 1 noname 0.0424 18 C11 1.4794 0.3844 -2.3212 C.2 1 noname 0.0601 19 C12 1.0636 1.7379 -2.2409 C.2 1 noname 0.0558 20 C13 0.7878 -0.7652 -2.7767 C.2 1 noname -0.0170 21 C14 1.1602 -2.0414 -2.2533 C.2 1 noname -0.0019 22 C15 -0.2664 -0.7068 -3.7363 C.2 1 noname -0.0192 23 C16 0.4843 -3.2548 -2.6621 C.2 1 noname -0.0194 24 C17 -0.9679 -1.8599 -4.1878 C.2 1 noname -0.0426 25 C18 0.8244 -4.5788 -2.1720 C.2 1 noname 0.0151 26 C19 -0.5644 -3.0987 -3.6208 C.2 1 noname -0.0209 27 N3 0.1905 -5.7013 -2.7261 N.2 1 noname -0.2477 28 C20 1.7968 -4.8401 -1.1376 C.2 1 noname -0.0193 29 C21 0.4052 -7.0205 -2.4000 C.2 1 noname -0.0017 30 C22 2.0555 -6.1873 -0.7659 C.2 1 noname -0.0399 31 C23 1.3723 -7.2737 -1.3912 C.2 1 noname -0.0326 32 H1 8.9208 -0.4296 4.5402 H 1 noname 0.0464 33 H2 7.2121 -1.2222 4.6685 H 1 noname 0.0464 34 H3 6.1230 2.1591 0.9899 H 1 noname 0.0656 35 H4 5.0996 -0.9555 3.8935 H 1 noname 0.0639 36 H5 8.1910 -2.6007 3.2468 H 1 noname 0.0243 37 H6 7.5930 -1.3694 2.1089 H 1 noname 0.0243 38 H7 9.3032 -1.3694 2.6024 H 1 noname 0.0243 39 H8 2.9961 -1.4790 2.6970 H 1 noname 0.0651 40 H9 4.6740 2.5497 -0.6848 H 1 noname 0.1379 41 H10 1.0807 0.6555 2.3244 H 1 noname 0.0535 42 H11 1.1597 1.7270 0.9053 H 1 noname 0.0535 43 H12 0.0568 0.3299 0.9053 H 1 noname 0.0535 44 H13 0.1375 2.1778 -2.6109 H 1 noname 0.0869 45 H14 1.9739 -2.0902 -1.5297 H 1 noname 0.0636 46 H15 -0.5489 0.2640 -4.1435 H 1 noname 0.0629 47 H16 -1.7680 -1.7978 -4.9253 H 1 noname 0.0623 48 H17 -1.0973 -3.9928 -3.9442 H 1 noname 0.0629 49 H18 2.3302 -4.0287 -0.6423 H 1 noname 0.0645 50 H19 -0.1516 -7.8095 -2.9055 H 1 noname 0.0839 51 H20 2.7909 -6.3908 0.0124 H 1 noname 0.0623 52 H21 1.5899 -8.3005 -1.0971 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 18 20 1 21 18 19 2 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 8 38 1 42 10 39 1 43 11 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 21 45 1 49 22 46 1 50 24 47 1 51 26 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1