@MOLECULE FDBD02276 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1396 1.4831 0.5019 C.3 1 UNK -0.0585 2 C1 0.0843 -0.0262 0.2575 C.3 1 UNK -0.0144 3 C2 -1.0686 -0.7637 0.9415 C.3 1 UNK -0.0585 4 C3 0.5369 -0.5372 -1.1118 C.3 1 UNK -0.0029 5 C4 1.0025 0.4848 -2.1167 C.2 1 UNK -0.0722 6 C5 0.3745 0.6048 -3.2828 C.2 1 UNK 0.0032 7 C6 -0.7972 -0.2374 -3.6501 C.3 1 UNK -0.0144 8 C7 -1.3380 0.0935 -5.0390 C.3 1 UNK 0.0054 9 S -0.2897 1.4249 -5.6897 S.3 1 UNK -0.0831 10 C8 0.7788 1.5752 -4.2938 C.2 1 UNK 0.2154 11 O 1.7057 2.3569 -4.1933 O.2 1 UNK -0.2801 12 C9 1.4150 -0.7687 0.1196 C.3 1 UNK 0.0688 13 C10 2.6800 0.0422 0.2346 C.2 1 UNK 0.3116 14 O1 2.6330 1.2477 0.1677 O.2 1 UNK -0.2505 15 O2 3.8589 -0.5748 0.4113 O.3 1 UNK -0.4595 16 C11 5.0358 0.2694 0.5138 C.3 1 UNK 0.1204 17 C12 6.2568 -0.5924 0.7081 C.ar 1 UNK 0.0277 18 C13 6.7972 -1.0218 1.9420 C.ar 1 UNK -0.0140 19 C14 7.8794 -1.7674 1.6550 C.ar 1 UNK 0.1095 20 C15 8.7787 -2.4392 2.6606 C.3 1 UNK 0.0307 21 C16 8.2640 -3.8263 2.9470 C.ar 1 UNK -0.0401 22 C17 7.3514 -4.0283 3.9655 C.ar 1 UNK -0.0582 23 C18 6.8794 -5.3007 4.2282 C.ar 1 UNK -0.0615 24 C19 7.3196 -6.3710 3.4722 C.ar 1 UNK -0.0617 25 C20 8.2315 -6.1689 2.4532 C.ar 1 UNK -0.0615 26 C21 8.7003 -4.8959 2.1877 C.ar 1 UNK -0.0582 27 O3 8.0222 -1.8121 0.3204 O.2 1 UNK -0.4671 28 C22 7.0381 -1.1054 -0.2592 C.ar 1 UNK 0.0985 29 H -0.2029 1.6967 1.4928 H 1 UNK 0.0235 30 H1 -0.4868 1.9825 -0.2074 H 1 UNK 0.0235 31 H2 1.1472 1.8257 0.3912 H 1 UNK 0.0235 32 H3 -1.2778 -0.3024 1.8840 H 1 UNK 0.0235 33 H4 -0.7951 -1.7863 1.0978 H 1 UNK 0.0235 34 H5 -1.9392 -0.7182 0.3210 H 1 UNK 0.0235 35 H6 0.1088 -1.1650 -1.8651 H 1 UNK 0.0357 36 H7 1.8087 1.0915 -1.8999 H 1 UNK 0.0579 37 H8 -1.5740 -0.0779 -2.9317 H 1 UNK 0.0322 38 H9 -0.4759 -1.2580 -3.6593 H 1 UNK 0.0322 39 H10 -2.3544 0.4211 -4.9725 H 1 UNK 0.0384 40 H11 -1.3190 -0.7643 -5.6784 H 1 UNK 0.0384 41 H12 1.8556 -1.6254 0.5852 H 1 UNK 0.0425 42 H13 4.9291 0.9302 1.3486 H 1 UNK 0.0750 43 H14 5.1429 0.8426 -0.3834 H 1 UNK 0.0750 44 H15 6.4316 -0.8049 2.8824 H 1 UNK 0.0656 45 H16 8.7900 -1.8690 3.5659 H 1 UNK 0.0392 46 H17 9.7713 -2.5015 2.2659 H 1 UNK 0.0392 47 H18 7.0225 -3.2292 4.5297 H 1 UNK 0.0620 48 H19 6.1984 -5.4516 4.9888 H 1 UNK 0.0618 49 H20 6.9674 -7.3210 3.6686 H 1 UNK 0.0618 50 H21 8.5623 -6.9684 1.8907 H 1 UNK 0.0618 51 H22 9.3760 -4.7440 1.4226 H 1 UNK 0.0620 52 H23 6.9041 -0.9776 -1.2745 H 1 UNK 0.1033 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 12 1 7 5 6 2 8 6 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 2 14 12 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 17 28 ar 20 17 18 ar 21 18 19 ar 22 19 20 1 23 19 27 ar 24 20 21 1 25 21 26 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 27 28 ar 32 1 29 1 33 1 30 1 34 1 31 1 35 3 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 5 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 12 41 1 45 16 42 1 46 16 43 1 47 18 44 1 48 20 45 1 49 20 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 28 52 1