@MOLECULE DB03686 52 52 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6944 -1.7078 1.1458 S.3 1 noname -0.1544 2 C1 -1.2689 -1.0141 -0.4598 C.3 1 noname 0.0185 3 C2 -2.8890 -3.0365 0.9278 C.3 1 noname 0.0240 4 C3 -0.2999 0.0636 -0.2829 C.2 1 noname -0.0165 5 C4 -3.2507 -3.6262 2.2925 C.3 1 noname 0.1251 6 C5 1.0616 -0.2158 -0.3025 C.2 1 noname -0.0263 7 C6 -0.7389 1.3690 -0.0950 C.2 1 noname -0.0263 8 N1 -4.1632 -4.6411 2.1259 N.2 1 noname -0.2228 9 C7 -3.8184 -2.6054 3.1175 C.2 1 noname 0.0337 10 C8 1.9841 0.8103 -0.1342 C.2 1 noname 0.0281 11 C9 0.1835 2.3950 0.0734 C.2 1 noname 0.0281 12 C10 -3.8800 -5.8228 2.5122 C.2 1 noname 0.0210 13 O1 -4.2065 -2.8901 4.3465 O.3 1 noname -0.2581 14 N2 -3.9496 -1.4203 2.6658 N.2 1 noname -0.2149 15 C11 1.5450 2.1157 0.0538 C.2 1 noname 0.0349 16 O2 -2.7108 -6.0717 3.0721 O.3 1 noname -0.2650 17 C12 -4.8291 -6.8783 2.3390 C.3 1 noname 0.0135 18 C13 -4.4954 -0.4388 3.4591 C.3 1 noname 0.1273 19 N3 2.4111 3.0790 0.2118 N.2 1 noname -0.0156 20 C14 -5.7270 -6.9647 3.5748 C.3 1 noname -0.0208 21 C15 -4.5367 0.8187 2.7184 C.2 1 noname 0.1461 22 O3 3.4430 2.8593 0.7059 O.2 1 noname -0.1448 23 O4 2.1302 4.2513 -0.1714 O.3 1 noname -0.1448 24 C16 -6.7424 -8.0940 3.3895 C.3 1 noname 0.0917 25 O5 -3.9226 1.8185 3.1495 O.2 1 noname -0.2479 26 O6 -5.2380 0.9017 1.5678 O.3 1 noname -0.2127 27 N4 -7.6005 -8.1765 4.5703 N.3 1 noname -0.3194 28 C17 -6.0360 -9.3593 3.2119 C.2 1 noname 0.1437 29 O7 -6.1921 -10.0204 2.1625 O.2 1 noname -0.2496 30 O8 -5.2142 -9.8154 4.1810 O.3 1 noname -0.2140 31 H1 -0.7186 -1.7455 -1.0517 H 1 noname 0.0430 32 H2 -2.1305 -0.5028 -0.8890 H 1 noname 0.0430 33 H3 -3.8295 -2.6233 0.5634 H 1 noname 0.0407 34 H4 -2.4176 -3.8660 0.4006 H 1 noname 0.0407 35 H5 -2.4102 -4.0736 2.8231 H 1 noname 0.0650 36 H6 1.4058 -1.2394 -0.4499 H 1 noname 0.0626 37 H7 -1.8066 1.5880 -0.0796 H 1 noname 0.0626 38 H8 3.0517 0.5912 -0.1495 H 1 noname 0.0647 39 H9 -0.1607 3.4187 0.2208 H 1 noname 0.0647 40 H10 -4.2419 -3.8429 4.4584 H 1 noname 0.2196 41 H11 -2.8028 -6.0521 4.0274 H 1 noname 0.2195 42 H12 -5.4491 -6.5792 1.4939 H 1 noname 0.0354 43 H13 -4.2416 -7.7949 2.2865 H 1 noname 0.0354 44 H14 -5.5234 -0.7486 3.6473 H 1 noname 0.0624 45 H15 -3.8032 -0.3126 4.2916 H 1 noname 0.0624 46 H16 -5.0870 -7.2508 4.4094 H 1 noname 0.0292 47 H17 -6.2946 -6.0350 3.6169 H 1 noname 0.0292 48 H18 -7.3763 -7.9338 2.5173 H 1 noname 0.0571 49 H19 -5.4332 0.0179 1.2476 H 1 noname 0.2213 50 H20 -7.1893 -8.2050 5.4924 H 1 noname 0.1191 51 H21 -8.6045 -8.2050 4.4640 H 1 noname 0.1191 52 H22 -5.2171 -10.7754 4.1775 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 9 13 1 13 9 14 2 14 10 15 2 15 11 15 1 16 12 16 1 17 12 17 1 18 14 18 1 19 15 19 1 20 17 20 1 21 18 21 1 22 19 22 2 23 19 23 1 24 20 24 1 25 21 25 2 26 21 26 1 27 24 27 1 28 24 28 1 29 28 29 2 30 28 30 1 31 2 31 1 32 2 32 1 33 3 33 1 34 3 34 1 35 5 35 1 36 6 36 1 37 7 37 1 38 10 38 1 39 11 39 1 40 13 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 20 46 1 47 20 47 1 48 24 48 1 49 26 49 1 50 27 50 1 51 27 51 1 52 30 52 1 @SUBSTRUCTURE 1 noname 1