@MOLECULE 101042990 61 62 1 SMALL USER_CHARGES @ATOM 1 S1 0.7070 -3.9209 5.5043 S 1 noname -0.0488 2 S2 4.0150 -1.7679 -3.2132 S 1 noname -0.0488 3 O1 0.2489 -5.1101 -0.2155 O.3 1 noname -0.1969 4 O2 2.2893 -4.2200 6.0169 O.3 1 noname -0.1488 5 O3 0.3473 -2.3931 5.7584 O.2 1 noname -0.1689 6 O4 -0.2979 -4.8447 6.3198 O.2 1 noname -0.1689 7 O5 4.5847 -0.5279 -2.2162 O.3 1 noname -0.1488 8 O6 3.2779 -1.1383 -4.4734 O.2 1 noname -0.1690 9 O7 5.2381 -2.6573 -3.7042 O.2 1 noname -0.1690 10 C1 1.4819 -10.3640 0.8190 C.3 1 noname -0.0533 11 C2 2.3504 -11.4571 0.1929 C.3 1 noname -0.0533 12 C3 2.2156 -9.0236 0.7428 C.3 1 noname -0.0530 13 C4 1.6167 -12.7975 0.2691 C.3 1 noname -0.0533 14 C5 1.3472 -7.9305 1.3689 C.3 1 noname -0.0491 15 C6 2.4852 -13.8906 -0.3569 C.3 1 noname -0.0533 16 C7 2.0808 -6.5901 1.2927 C.3 1 noname 0.0206 17 C8 1.7515 -15.2310 -0.2808 C.3 1 noname -0.0535 18 C9 1.2521 -5.5471 1.8901 C.2 1 noname 0.0073 19 C10 2.6200 -16.3240 -0.9068 C.3 1 noname -0.0561 20 C11 0.3545 -4.8361 1.1022 C.2 1 noname 0.0323 21 C12 1.3607 -5.2650 3.2469 C.2 1 noname 0.0291 22 C13 1.8863 -17.6645 -0.8306 C.3 1 noname -0.0654 23 C14 0.5717 -4.2720 3.8157 C.2 1 noname 0.0166 24 C15 -0.4345 -3.8431 1.6710 C.2 1 noname 0.0021 25 C16 -0.3259 -3.5610 3.0277 C.2 1 noname 0.0251 26 C17 1.1165 -4.3401 -0.9061 C.2 1 noname 0.0393 27 C18 1.1899 -4.4455 -2.2902 C.2 1 noname 0.0044 28 C19 1.9365 -3.4419 -0.2331 C.2 1 noname 0.0044 29 C20 2.9032 -2.7546 -2.3282 C.2 1 noname 0.0187 30 C21 2.0832 -3.6528 -3.0012 C.2 1 noname 0.0351 31 C22 2.8299 -2.6491 -0.9441 C.2 1 noname 0.0351 32 H1 0.5393 -10.2936 0.2763 H 1 noname 0.0266 33 H2 1.2832 -10.6107 1.8620 H 1 noname 0.0266 34 H3 2.5491 -11.2104 -0.8500 H 1 noname 0.0266 35 H4 3.2931 -11.5275 0.7356 H 1 noname 0.0266 36 H5 2.4143 -8.7769 -0.3001 H 1 noname 0.0267 37 H6 3.1583 -9.0940 1.2855 H 1 noname 0.0267 38 H7 0.6740 -12.7271 -0.2735 H 1 noname 0.0266 39 H8 1.4180 -13.0442 1.3121 H 1 noname 0.0266 40 H9 0.4045 -7.8601 0.8262 H 1 noname 0.0270 41 H10 1.1484 -8.1772 2.4119 H 1 noname 0.0270 42 H11 2.6839 -13.6439 -1.3999 H 1 noname 0.0266 43 H12 3.4279 -13.9610 0.1857 H 1 noname 0.0266 44 H13 2.2795 -6.3434 0.2498 H 1 noname 0.0317 45 H14 3.0235 -6.6605 1.8354 H 1 noname 0.0317 46 H15 0.8088 -15.1606 -0.8234 H 1 noname 0.0266 47 H16 1.5528 -15.4777 0.7622 H 1 noname 0.0266 48 H17 2.8187 -16.0774 -1.9498 H 1 noname 0.0264 49 H18 3.5627 -16.3945 -0.3642 H 1 noname 0.0264 50 H19 2.0194 -5.7867 3.8251 H 1 noname 0.0643 51 H20 2.5050 -18.4432 -1.2767 H 1 noname 0.0230 52 H21 0.9436 -17.5941 -1.3733 H 1 noname 0.0230 53 H22 1.6876 -17.9112 0.2123 H 1 noname 0.0230 54 H23 -1.0932 -3.3214 1.0927 H 1 noname 0.0650 55 H24 -0.9049 -2.8324 3.4451 H 1 noname 0.0640 56 H25 0.5882 -5.1047 -2.7840 H 1 noname 0.0650 57 H26 1.8827 -3.3645 0.7825 H 1 noname 0.0650 58 H27 2.1370 -3.7301 -4.0168 H 1 noname 0.0640 59 H28 3.4316 -1.9900 -0.4503 H 1 noname 0.0640 60 H29 2.2817 -4.4929 6.9581 H 1 noname 0.2388 61 H30 4.9195 0.2084 -2.7695 H 1 noname 0.2388 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 23 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 29 1 9 3 20 1 10 3 26 1 11 4 60 1 12 7 61 1 13 10 11 1 14 10 12 1 15 10 32 1 16 10 33 1 17 11 13 1 18 11 34 1 19 11 35 1 20 12 14 1 21 12 36 1 22 12 37 1 23 13 15 1 24 13 38 1 25 13 39 1 26 14 16 1 27 14 40 1 28 14 41 1 29 15 17 1 30 15 42 1 31 15 43 1 32 16 18 1 33 16 44 1 34 16 45 1 35 17 19 1 36 17 46 1 37 17 47 1 38 18 20 2 39 18 21 1 40 19 22 1 41 19 48 1 42 19 49 1 43 20 24 1 44 21 23 2 45 21 50 1 46 22 51 1 47 22 52 1 48 22 53 1 49 23 25 1 50 24 25 2 51 24 54 1 52 25 55 1 53 26 27 2 54 26 28 1 55 27 30 1 56 27 56 1 57 28 31 2 58 28 57 1 59 29 30 2 60 29 31 1 61 30 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1