@MOLECULE FDBD03189 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5439 -2.7480 -0.3021 C.3 1 UNK -0.0653 2 C1 2.0443 -2.4472 -0.2601 C.3 1 UNK -0.0552 3 C2 1.2653 -3.7566 -0.1202 C.3 1 UNK -0.0439 4 C3 -0.2343 -3.4558 -0.0782 C.3 1 UNK 0.0002 5 S -1.1559 -5.0048 0.0872 S.3 1 UNK -0.0991 6 C4 -2.8032 -4.3798 0.1097 C.2 1 UNK 0.1314 7 N -3.0168 -3.0858 0.0150 N.2 1 UNK -0.2326 8 C5 -4.2961 -2.6088 -0.0863 C.ar 1 UNK 0.0838 9 C6 -4.7700 -1.6450 0.8126 C.ar 1 UNK -0.0333 10 C7 -6.0702 -1.1957 0.6666 C.ar 1 UNK -0.0416 11 C8 -6.8535 -1.7076 -0.3525 C.ar 1 UNK 0.0277 12 N1 -6.3810 -2.6150 -1.1850 N.ar 1 UNK -0.2612 13 C9 -5.1488 -3.0706 -1.0910 C.ar 1 UNK 0.0529 14 S1 -4.1643 -5.4888 0.2591 S.3 1 UNK -0.0944 15 C10 -3.2899 -7.0717 0.1821 C.3 1 UNK 0.0253 16 C11 -4.2906 -8.1984 0.1736 C.ar 1 UNK -0.0371 17 C12 -4.7197 -8.7508 1.3659 C.ar 1 UNK -0.0575 18 C13 -5.6377 -9.7843 1.3581 C.ar 1 UNK -0.0578 19 C14 -6.1268 -10.2652 0.1579 C.ar 1 UNK -0.0420 20 C15 -5.6983 -9.7123 -1.0344 C.ar 1 UNK -0.0578 21 C16 -4.7836 -8.6759 -1.0264 C.ar 1 UNK -0.0575 22 C17 -7.1267 -11.3927 0.1493 C.3 1 UNK -0.0127 23 C18 -8.3808 -10.9679 0.9160 C.3 1 UNK -0.0560 24 C19 -7.5019 -11.7306 -1.2949 C.3 1 UNK -0.0560 25 C20 -6.5127 -12.6241 0.8183 C.3 1 UNK -0.0560 26 H 4.0887 -1.8323 -0.3999 H 1 UNK 0.0230 27 H1 3.7574 -3.3811 -1.1379 H 1 UNK 0.0230 28 H2 3.8343 -3.2409 0.6021 H 1 UNK 0.0230 29 H3 1.7539 -1.9543 -1.1643 H 1 UNK 0.0263 30 H4 1.8308 -1.8141 0.5756 H 1 UNK 0.0263 31 H5 1.5557 -4.2495 0.7840 H 1 UNK 0.0273 32 H6 1.4788 -4.3897 -0.9559 H 1 UNK 0.0273 33 H7 -0.5247 -2.9628 -0.9824 H 1 UNK 0.0380 34 H8 -0.4478 -2.8227 0.7576 H 1 UNK 0.0380 35 H9 -4.1649 -1.2795 1.5644 H 1 UNK 0.0640 36 H10 -6.4520 -0.4860 1.3112 H 1 UNK 0.0633 37 H11 -7.8238 -1.3739 -0.4631 H 1 UNK 0.0829 38 H12 -4.8107 -3.7747 -1.7655 H 1 UNK 0.0851 39 H13 -2.6513 -7.1683 1.0352 H 1 UNK 0.0429 40 H14 -2.7011 -7.1109 -0.7105 H 1 UNK 0.0429 41 H15 -4.3547 -8.3916 2.2619 H 1 UNK 0.0621 42 H16 -5.9579 -10.1968 2.2482 H 1 UNK 0.0621 43 H17 -6.0613 -10.0733 -1.9305 H 1 UNK 0.0621 44 H18 -4.4688 -8.2586 -1.9162 H 1 UNK 0.0621 45 H19 -8.8102 -10.1067 0.4482 H 1 UNK 0.0238 46 H20 -8.1184 -10.7315 1.9260 H 1 UNK 0.0238 47 H21 -9.0908 -11.7684 0.9100 H 1 UNK 0.0238 48 H22 -7.9313 -10.8694 -1.7627 H 1 UNK 0.0238 49 H23 -8.2119 -12.5310 -1.3010 H 1 UNK 0.0238 50 H24 -6.6249 -12.0277 -1.8311 H 1 UNK 0.0238 51 H25 -6.2503 -12.3877 1.8283 H 1 UNK 0.0238 52 H26 -5.6357 -12.9212 0.2822 H 1 UNK 0.0238 53 H27 -7.2227 -13.4246 0.8123 H 1 UNK 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 14 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 14 15 1 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 22 23 1 25 22 24 1 26 22 25 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 3 31 1 33 3 32 1 34 4 33 1 35 4 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 13 38 1 40 15 39 1 41 15 40 1 42 17 41 1 43 18 42 1 44 20 43 1 45 21 44 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 52 25 51 1 53 25 52 1 54 25 53 1