@MOLECULE DB07233 52 54 1 SMALL USER_CHARGES @ATOM 1 S1 3.9655 -2.6641 -0.9206 S 1 noname -0.1185 2 O1 2.6117 -3.3620 -1.3767 O.2 1 noname -0.1982 3 O2 5.1999 -3.4243 -1.5738 O.2 1 noname -0.1982 4 N1 4.0954 -2.7286 0.8053 N.3 1 noname 0.0075 5 C1 3.9659 -1.0131 -1.4376 C.2 1 noname 0.0077 6 C2 4.3356 -4.1085 1.2246 C.3 1 noname 0.1143 7 C3 3.8687 -0.7084 -2.7903 C.2 1 noname 0.0238 8 C4 4.0633 0.0086 -0.5003 C.2 1 noname 0.0238 9 C5 4.4451 -4.1629 2.6795 C.2 1 noname 0.1446 10 C6 5.6359 -4.6135 0.5961 C.3 1 noname 0.0004 11 C7 3.8690 0.6181 -3.2057 C.2 1 noname -0.0040 12 C8 4.0636 1.3351 -0.9157 C.2 1 noname -0.0040 13 O3 3.6474 -4.8623 3.3406 O.2 1 noname -0.2490 14 O4 5.4078 -3.4579 3.3108 O.3 1 noname -0.2135 15 C9 5.8758 -5.9914 1.0149 C.2 1 noname -0.0384 16 C10 3.9665 1.6398 -2.2684 C.2 1 noname 0.0297 17 C11 6.5817 -6.4219 2.1365 C.2 1 noname -0.0345 18 C12 5.4455 -7.1584 0.3751 C.2 1 noname -0.1071 19 O5 3.9668 2.9281 -2.6718 O.3 1 noname -0.2625 20 C13 6.5316 -7.8254 2.1579 C.2 1 noname -0.0945 21 C14 7.3609 -5.6724 3.0718 C.2 1 noname -0.0429 22 N2 5.8371 -8.2412 1.0834 N.3 1 noname -0.0769 23 C15 2.6324 3.4124 -2.7100 C.3 1 noname 0.1140 24 C16 7.2420 -8.5952 3.1356 C.2 1 noname -0.0451 25 C17 8.1144 -6.4292 4.0190 C.2 1 noname -0.0506 26 C18 2.6327 4.7122 -3.1170 C.1 1 noname -0.0847 27 C19 8.0509 -7.8611 4.0538 C.2 1 noname -0.0539 28 C20 8.9690 -5.7294 4.9738 C.3 1 noname -0.0014 29 C21 2.6330 5.8517 -3.4738 C.1 1 noname -0.0938 30 C22 2.6332 7.1514 -3.8809 C.3 1 noname -0.0026 31 H1 4.0354 -2.0134 1.5158 H 1 noname 0.1452 32 H2 3.4774 -4.7104 0.9260 H 1 noname 0.0591 33 H3 3.7923 -1.5097 -3.5253 H 1 noname 0.0640 34 H4 4.1395 -0.2303 0.5605 H 1 noname 0.0640 35 H5 5.4875 -4.6498 -0.4831 H 1 noname 0.0338 36 H6 6.4535 -4.0265 1.0144 H 1 noname 0.0338 37 H7 3.7928 0.8570 -4.2664 H 1 noname 0.0650 38 H8 4.1400 2.1364 -0.1806 H 1 noname 0.0650 39 H9 5.2946 -3.5408 4.2605 H 1 noname 0.2213 40 H10 4.8789 -7.2163 -0.5542 H 1 noname 0.0792 41 H11 7.3795 -4.5826 3.0631 H 1 noname 0.0632 42 H12 5.6425 -9.2039 0.8482 H 1 noname 0.1522 43 H13 2.1035 2.8547 -3.4829 H 1 noname 0.0712 44 H14 2.2561 3.4170 -1.6871 H 1 noname 0.0712 45 H15 7.1708 -9.6821 3.1786 H 1 noname 0.0642 46 H16 8.6327 -8.4055 4.7976 H 1 noname 0.0626 47 H17 8.6617 -5.9811 5.9888 H 1 noname 0.0279 48 H18 10.0055 -6.0309 4.8227 H 1 noname 0.0279 49 H19 8.8778 -4.6538 4.8227 H 1 noname 0.0279 50 H20 2.6334 7.8052 -3.0087 H 1 noname 0.0365 51 H21 3.5233 7.3444 -4.4798 H 1 noname 0.0365 52 H22 1.7433 7.3448 -4.4798 H 1 noname 0.0365 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 12 16 1 17 15 17 1 18 15 18 2 19 16 19 1 20 17 20 2 21 17 21 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 22 1 26 21 25 2 27 23 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 3 32 29 30 1 33 4 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 14 39 1 42 18 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 52 30 50 1 53 30 51 1 54 30 52 1 @SUBSTRUCTURE 1 noname 1