@MOLECULE 50343249 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 -5.8936 -2.2721 1.0978 S 1 noname -0.0837 2 O1 -6.0410 -2.2870 2.6809 O.2 1 noname -0.1922 3 O2 -6.1237 -3.7394 0.5302 O.2 1 noname -0.1922 4 N1 -7.0359 -1.2312 0.4389 N.3 1 noname 0.1365 5 C1 -4.3066 -1.7312 0.6714 C.2 1 noname 0.0071 6 C2 -8.2547 -1.5665 0.8833 C.2 1 noname 0.0981 7 C3 -7.0050 -1.3291 -0.9674 C.3 1 noname 0.0134 8 C4 -3.8676 -0.4763 1.0774 C.2 1 noname 0.0253 9 C5 -3.4705 -2.5514 -0.0770 C.2 1 noname 0.0253 10 N2 -8.6032 -2.8418 1.2136 N.2 1 noname -0.2038 11 N3 -9.2666 -0.6610 1.0483 N.2 1 noname -0.2169 12 C6 -2.5926 -0.0417 0.7348 C.2 1 noname -0.0051 13 C7 -2.1954 -2.1168 -0.4196 C.2 1 noname -0.0051 14 C8 -9.8457 -3.2292 1.6746 C.2 1 noname 0.0332 15 C9 -10.5344 -0.9198 1.4953 C.2 1 noname 0.0171 16 C10 -1.7564 -0.8619 -0.0137 C.2 1 noname 0.0305 17 C11 -10.0993 -4.6196 1.9980 C.2 1 noname -0.0143 18 C12 -10.8772 -2.2337 1.8304 C.2 1 noname -0.0049 19 O3 -0.5180 -0.4398 -0.3464 O.3 1 noname -0.2736 20 C13 -11.3923 -5.0304 2.4840 C.2 1 noname 0.0145 21 C14 -9.0464 -5.6018 1.8372 C.2 1 noname -0.0158 22 C15 -0.5689 0.2426 -1.5906 C.3 1 noname 0.0423 23 C16 -11.5593 -6.3849 2.7672 C.2 1 noname 0.0501 24 C17 -9.2398 -6.9817 2.1256 C.2 1 noname -0.0004 25 S2 -12.9415 -7.2979 3.3454 S.3 1 noname -0.1494 26 C18 -10.5335 -7.3366 2.5837 C.2 1 noname 0.0416 27 C19 -12.1719 -8.8906 3.2969 C.2 1 noname 0.1125 28 N4 -10.9101 -8.6166 2.8708 N.2 1 noname -0.1898 29 N5 -12.7047 -10.0808 3.6059 N.3 1 noname -0.0936 30 C20 -11.9629 -11.1925 3.5083 C.2 1 noname 0.1372 31 O4 -12.4599 -12.3027 3.7965 O.2 1 noname -0.2752 32 C21 -10.5744 -11.1071 3.0654 C.3 1 noname 0.0099 33 H1 -6.9987 -2.3795 -1.2585 H 1 noname 0.0414 34 H2 -7.8861 -0.8417 -1.3849 H 1 noname 0.0414 35 H3 -6.1065 -0.8417 -1.3459 H 1 noname 0.0414 36 H4 -4.5233 0.1669 1.6643 H 1 noname 0.0640 37 H5 -3.8147 -3.5354 -0.3953 H 1 noname 0.0640 38 H6 -2.2483 0.9423 1.0531 H 1 noname 0.0650 39 H7 -1.5397 -2.7600 -1.0065 H 1 noname 0.0650 40 H8 -11.2507 -0.1028 1.5821 H 1 noname 0.0841 41 H9 -11.8801 -2.4661 2.1885 H 1 noname 0.0661 42 H10 -12.2198 -4.3368 2.6330 H 1 noname 0.0645 43 H11 -8.0643 -5.2884 1.4832 H 1 noname 0.0630 44 H12 -0.6021 -0.4840 -2.4024 H 1 noname 0.0535 45 H13 -1.4611 0.8678 -1.6259 H 1 noname 0.0535 46 H14 0.3174 0.8678 -1.6986 H 1 noname 0.0535 47 H15 -8.4473 -7.7200 2.0033 H 1 noname 0.0646 48 H16 -13.6652 -10.1398 3.9123 H 1 noname 0.1394 49 H17 -9.9176 -11.0667 3.9344 H 1 noname 0.0324 50 H18 -10.3298 -11.9837 2.4656 H 1 noname 0.0324 51 H19 -10.4390 -10.2071 2.4656 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 2 15 12 16 2 16 13 16 1 17 14 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 23 25 1 27 23 26 2 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 27 28 2 33 29 30 1 34 30 31 2 35 30 32 1 36 7 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 12 38 1 42 13 39 1 43 15 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 24 47 1 51 29 48 1 52 32 49 1 53 32 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1