@MOLECULE DB03003 40 39 1 SMALL USER_CHARGES @ATOM 1 S1 2.2006 -0.8377 2.2012 S 1 noname 0.0275 2 O1 1.7795 -0.7308 3.7307 O.2 1 noname -0.1602 3 O2 3.2252 0.3266 1.8510 O.2 1 noname -0.1602 4 O3 2.9326 -2.3352 1.9219 O.3 1 noname -0.1451 5 C1 0.7379 -0.6820 1.1639 C.3 1 noname 0.1124 6 C2 1.1091 -0.1362 -0.1047 C.3 1 noname 0.1346 7 N1 -0.0082 -0.0173 -0.8972 N.2 1 noname -0.2224 8 C3 2.1191 -1.0639 -0.7831 C.2 1 noname 0.0339 9 C4 -0.9821 0.7142 -0.5203 C.2 1 noname 0.0212 10 O4 2.6027 -0.7563 -1.9722 O.3 1 noname -0.2580 11 N2 2.4936 -2.1341 -0.2000 N.2 1 noname -0.2147 12 O5 -0.9177 1.3573 0.6307 O.3 1 noname -0.2650 13 C5 -2.1442 0.8380 -1.3444 C.3 1 noname 0.0135 14 C6 3.4012 -2.9678 -0.8097 C.3 1 noname 0.1273 15 C7 -3.1520 -0.2513 -0.9719 C.3 1 noname -0.0208 16 C8 2.7995 -4.2839 -1.0033 C.2 1 noname 0.1461 17 C9 -4.3953 -0.1189 -1.8536 C.3 1 noname 0.0917 18 O6 2.6823 -4.7541 -2.1556 O.2 1 noname -0.2479 19 O7 2.3698 -4.9930 0.0620 O.3 1 noname -0.2127 20 N3 -5.3583 -1.1597 -1.4977 N.3 1 noname -0.3194 21 C10 -4.0155 -0.2662 -3.2557 C.2 1 noname 0.1437 22 O8 -4.2288 0.6648 -4.0621 O.2 1 noname -0.2496 23 O9 -3.4340 -1.4078 -3.6811 O.3 1 noname -0.2140 24 H1 3.1369 -2.7531 2.7616 H 1 noname 0.2384 25 H2 0.3522 -1.6660 0.8976 H 1 noname 0.0515 26 H3 0.0655 0.0771 1.5636 H 1 noname 0.0515 27 H4 1.4688 0.8814 0.0473 H 1 noname 0.0656 28 H5 2.7994 -1.5619 -2.4558 H 1 noname 0.2196 29 H6 -0.8775 0.7228 1.3500 H 1 noname 0.2195 30 H7 -2.5830 1.8026 -1.0893 H 1 noname 0.0354 31 H8 -1.8036 0.6462 -2.3619 H 1 noname 0.0354 32 H9 3.5837 -2.5367 -1.7940 H 1 noname 0.0624 33 H10 4.2230 -3.0780 -0.1021 H 1 noname 0.0624 34 H11 -2.6896 -1.2063 -1.2212 H 1 noname 0.0292 35 H12 -3.4690 -0.0499 0.0514 H 1 noname 0.0292 36 H13 -4.8797 0.8501 -1.7331 H 1 noname 0.0571 37 H14 2.4458 -5.9313 -0.1263 H 1 noname 0.2213 38 H15 -6.3330 -0.9252 -1.3747 H 1 noname 0.1191 39 H16 -5.0489 -2.1132 -1.3747 H 1 noname 0.1191 40 H17 -3.1667 -1.9326 -2.9230 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 12 1 12 9 13 1 13 11 14 1 14 13 15 1 15 14 16 1 16 15 17 1 17 16 18 2 18 16 19 1 19 17 20 1 20 17 21 1 21 21 22 2 22 21 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 10 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 17 36 1 36 19 37 1 37 20 38 1 38 20 39 1 39 23 40 1 @SUBSTRUCTURE 1 noname 1