@MOLECULE 72941477 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 11.7628 2.6594 -5.1703 S 1 noname -0.0456 2 S2 0.7908 -4.7381 2.6331 S 1 noname -0.0513 3 O1 2.8951 2.3925 -3.3601 O.3 1 noname -0.1957 4 O2 7.3626 -0.9000 -1.5972 O.2 1 noname -0.2479 5 O3 11.4993 3.1958 -6.7511 O.3 1 noname -0.1486 6 O4 12.7467 1.4106 -5.1915 O.2 1 noname -0.1687 7 O5 12.4123 3.8314 -4.3143 O.2 1 noname -0.1687 8 O6 2.6181 1.5162 -1.3039 O.2 1 noname -0.2407 9 O7 -0.3944 -4.0654 3.6325 O.3 1 noname -0.1489 10 O8 1.9339 -5.3859 3.5285 O.2 1 noname -0.1692 11 O9 0.1364 -5.8598 1.7157 O.2 1 noname -0.1692 12 N1 6.6654 1.0855 -2.7700 N.3 1 noname -0.0649 13 N2 5.5969 1.7297 -2.9295 N.2 1 noname -0.1376 14 N3 4.3199 -0.7783 -0.9106 N.2 1 noname -0.2344 15 N4 3.0958 -0.5556 -0.7458 N.3 1 noname 0.0225 16 C1 7.8330 1.4460 -3.3198 C.2 1 noname 0.0276 17 C2 5.0223 0.0152 -1.6195 C.2 1 noname 0.1531 18 C3 6.5105 -0.0572 -1.9522 C.2 1 noname 0.1725 19 C4 4.6199 1.1997 -2.3063 C.2 1 noname 0.1650 20 C5 7.8498 2.1264 -4.5318 C.2 1 noname 0.0092 21 C6 9.0274 1.1395 -2.6782 C.2 1 noname 0.0092 22 C7 10.2554 2.1940 -4.4605 C.2 1 noname 0.0360 23 C8 9.0610 2.5004 -5.1021 C.2 1 noname 0.0356 24 C9 10.2386 1.5135 -3.2485 C.2 1 noname 0.0356 25 C10 2.5678 -1.5137 0.0282 C.2 1 noname 0.0145 26 C11 3.3550 1.6991 -2.2969 C.2 1 noname 0.1493 27 C12 1.4725 -3.5012 1.6339 C.2 1 noname 0.0052 28 C13 1.2164 -1.4798 0.3515 C.2 1 noname -0.0216 29 C14 3.3716 -2.5414 0.5077 C.2 1 noname -0.0216 30 C15 0.6687 -2.4735 1.1544 C.2 1 noname 0.0252 31 C16 2.8239 -3.5351 1.3105 C.2 1 noname 0.0252 32 C17 1.5111 2.3713 -3.6768 C.3 1 noname 0.0540 33 C18 1.2584 3.2316 -4.9165 C.3 1 noname -0.0409 34 H1 6.9734 2.3513 -5.0026 H 1 noname 0.0640 35 H2 9.0151 0.6402 -1.7888 H 1 noname 0.0640 36 H3 9.0733 2.9997 -5.9914 H 1 noname 0.0640 37 H4 11.1150 1.2887 -2.7777 H 1 noname 0.0640 38 H5 2.6489 -0.5526 -1.6067 H 1 noname 0.1559 39 H6 0.6266 -0.7256 -0.0003 H 1 noname 0.0640 40 H7 4.3633 -2.5663 0.2704 H 1 noname 0.0640 41 H8 -0.3230 -2.4486 1.3917 H 1 noname 0.0640 42 H9 3.4137 -4.2893 1.6624 H 1 noname 0.0640 43 H10 0.9401 2.7674 -2.8371 H 1 noname 0.0570 44 H11 1.1997 1.3460 -3.8765 H 1 noname 0.0570 45 H12 0.1960 3.2154 -5.1597 H 1 noname 0.0254 46 H13 1.5697 4.2570 -4.7168 H 1 noname 0.0254 47 H14 1.8294 2.8355 -5.7562 H 1 noname 0.0254 48 H15 12.3587 3.4074 -7.1718 H 1 noname 0.2388 49 H16 0.0342 -3.5352 4.3364 H 1 noname 0.2388 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 22 1 5 2 9 1 6 2 10 2 7 2 11 2 8 2 27 1 9 3 26 1 10 3 32 1 11 4 18 2 12 5 48 1 13 8 26 2 14 9 49 1 15 12 13 1 16 12 16 1 17 12 18 1 18 13 19 2 19 14 15 1 20 14 17 2 21 15 25 1 22 15 38 1 23 16 20 2 24 16 21 1 25 17 18 1 26 17 19 1 27 19 26 1 28 20 23 1 29 20 34 1 30 21 24 2 31 21 35 1 32 22 23 2 33 22 24 1 34 23 36 1 35 24 37 1 36 25 28 2 37 25 29 1 38 27 30 2 39 27 31 1 40 28 30 1 41 28 39 1 42 29 31 2 43 29 40 1 44 30 41 1 45 31 42 1 46 32 33 1 47 32 43 1 48 32 44 1 49 33 45 1 50 33 46 1 51 33 47 1 @SUBSTRUCTURE 1 noname 1