@MOLECULE FDBD03117 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.0956 -0.9726 2.2985 C.3 1 UNK -0.0035 2 C1 2.0443 -1.6631 3.1696 C.3 1 UNK 0.0463 3 N 2.7153 -2.3048 4.2990 N.4 1 UNK 0.2523 4 C2 1.7421 -2.9842 5.1716 C.3 1 UNK 0.0298 5 C3 2.4770 -3.9025 6.1502 C.3 1 UNK -0.0113 6 S 0.8330 -1.7117 6.0892 S.3 1 UNK -0.0501 7 C4 0.4531 -0.6163 4.7641 C.2 1 UNK 0.1181 8 S1 -0.7476 0.5802 5.0051 S.2 1 UNK -0.0276 9 N1 1.0622 -0.6812 3.5835 N.am 1 UNK -0.2770 10 C5 0.7040 0.3451 2.6013 C.3 1 UNK 0.0340 11 C6 1.6399 1.5457 2.7538 C.3 1 UNK 0.0340 12 N2 1.3141 2.2652 3.9877 N.am 1 UNK -0.2770 13 C7 0.3289 3.3227 3.8833 C.3 1 UNK 0.0463 14 C8 -0.7495 2.8956 2.8854 C.3 1 UNK -0.0035 15 N3 -0.3083 3.6324 5.1622 N.4 1 UNK 0.2523 16 C9 0.6920 4.0484 6.1606 C.3 1 UNK 0.0298 17 C10 -0.0108 4.6653 7.3715 C.3 1 UNK -0.0113 18 S2 1.6151 2.5741 6.6723 S.3 1 UNK -0.0501 19 C11 1.9491 1.8776 5.0903 C.2 1 UNK 0.1181 20 S3 3.1459 0.6600 4.9642 S.2 1 UNK -0.0276 21 H 2.6153 -0.4990 1.4679 H 1 UNK 0.0302 22 H1 3.7945 -1.6990 1.9397 H 1 UNK 0.0302 23 H2 3.6122 -0.2369 2.8787 H 1 UNK 0.0302 24 H3 1.5258 -2.4269 2.6286 H 1 UNK 0.1077 25 H4 3.2108 -1.5959 4.8397 H 1 UNK 0.2045 26 H5 3.3694 -2.9991 3.9378 H 1 UNK 0.2045 27 H6 1.0684 -3.5770 4.5888 H 1 UNK 0.0976 28 H7 3.1556 -3.3237 6.7413 H 1 UNK 0.0293 29 H8 3.0225 -4.6430 5.6034 H 1 UNK 0.0293 30 H9 1.7668 -4.3830 6.7903 H 1 UNK 0.0293 31 H10 -0.3063 0.6575 2.7642 H 1 UNK 0.0481 32 H11 0.7982 -0.0574 1.6144 H 1 UNK 0.0481 33 H12 1.5191 2.2008 1.9164 H 1 UNK 0.0481 34 H13 2.6532 1.2048 2.7966 H 1 UNK 0.0481 35 H14 0.8389 4.2050 3.5572 H 1 UNK 0.1077 36 H15 -1.2370 2.0129 3.2432 H 1 UNK 0.0302 37 H16 -0.2977 2.6939 1.9367 H 1 UNK 0.0302 38 H17 -1.4678 3.6814 2.7785 H 1 UNK 0.0302 39 H18 -0.7949 2.8030 5.5024 H 1 UNK 0.2045 40 H19 -0.9665 4.3988 5.0213 H 1 UNK 0.2045 41 H20 1.3548 4.7776 5.7435 H 1 UNK 0.0976 42 H21 -0.6782 3.9474 7.8005 H 1 UNK 0.0293 43 H22 -0.5648 5.5267 7.0618 H 1 UNK 0.0293 44 H23 0.7190 4.9532 8.0991 H 1 UNK 0.0293 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 19 1 14 12 13 1 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 1 21 19 20 2 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1