@MOLECULE DB04808 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.5580 0.0362 0.2486 O.3 1 noname -0.3434 2 C1 1.7222 0.2493 -0.6008 C.3 1 noname 0.1760 3 C2 -0.2144 1.1606 0.7398 C.3 1 noname 0.1015 4 O2 2.6198 -0.8577 -0.5493 O.3 1 noname -0.3431 5 C3 2.4942 1.5858 -0.3829 C.3 1 noname 0.0849 6 C4 0.0087 2.5091 -0.0067 C.3 1 noname 0.1091 7 C5 -1.6812 0.7086 0.7406 C.3 1 noname 0.0217 8 C6 2.0091 -2.1317 -0.8356 C.3 1 noname 0.1044 9 N1 3.3304 1.5333 0.8134 N.3 1 noname -0.3212 10 C7 1.5097 2.7871 -0.3216 C.3 1 noname 0.1026 11 O3 -0.4614 3.5779 0.8008 O.3 1 noname -0.3875 12 N2 -1.8326 -0.4536 1.6146 N.3 1 noname -0.3279 13 C8 1.2976 -2.2715 -2.2478 C.3 1 noname 0.1092 14 C9 3.1622 -3.1492 -0.5442 C.3 1 noname 0.0350 15 O4 1.5802 3.4634 -1.5672 O.3 1 noname -0.3884 16 O5 -0.1044 -2.1117 -2.0893 O.3 1 noname -0.3875 17 C10 1.5834 -3.5661 -3.0646 C.3 1 noname 0.0977 18 N3 2.6366 -4.2730 0.2292 N.3 1 noname -0.3253 19 C11 3.9100 -3.6839 -1.7873 C.3 1 noname -0.0174 20 O6 1.2091 -3.3633 -4.4193 O.3 1 noname -0.3886 21 C12 3.0432 -4.0905 -3.0041 C.3 1 noname 0.0346 22 N4 3.0440 -5.5463 -3.1383 N.3 1 noname -0.3253 23 H1 1.2734 0.2348 -1.5940 H 1 noname 0.0940 24 H2 0.1682 1.3454 1.7436 H 1 noname 0.0646 25 H3 3.2102 1.7317 -1.1917 H 1 noname 0.0544 26 H4 -0.5866 2.5104 -0.9197 H 1 noname 0.0656 27 H5 -2.2711 1.5042 1.1958 H 1 noname 0.0453 28 H6 -1.9195 0.3602 -0.2644 H 1 noname 0.0453 29 H7 1.1583 -2.2260 -0.1608 H 1 noname 0.0649 30 H8 4.3364 1.5151 0.7259 H 1 noname 0.1189 31 H9 2.9026 1.5151 1.7281 H 1 noname 0.1189 32 H10 1.8694 3.4346 0.4781 H 1 noname 0.0647 33 H11 -0.3601 3.3475 1.7273 H 1 noname 0.2106 34 H12 -2.7523 -0.7420 1.9165 H 1 noname 0.1185 35 H13 -1.0175 -0.9680 1.9165 H 1 noname 0.1185 36 H14 1.6338 -1.4451 -2.8740 H 1 noname 0.0656 37 H15 3.9069 -2.6364 0.0647 H 1 noname 0.0491 38 H16 1.6204 2.8201 -2.2787 H 1 noname 0.2106 39 H17 -0.3200 -2.0871 -1.1542 H 1 noname 0.2106 40 H18 0.9362 -4.3535 -2.6784 H 1 noname 0.0645 41 H19 1.6628 -4.2907 0.4964 H 1 noname 0.1187 42 H20 3.2474 -5.0318 0.4964 H 1 noname 0.1187 43 H21 4.5175 -2.8485 -2.1355 H 1 noname 0.0300 44 H22 4.3891 -4.6056 -1.4569 H 1 noname 0.0300 45 H23 1.0904 -4.2134 -4.8492 H 1 noname 0.2106 46 H24 3.5426 -3.6479 -3.8659 H 1 noname 0.0491 47 H25 2.1696 -6.0497 -3.1847 H 1 noname 0.1187 48 H26 3.9189 -6.0487 -3.1847 H 1 noname 0.1187 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 19 21 1 23 21 22 1 24 2 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 22 47 1 49 22 48 1 @SUBSTRUCTURE 1 noname 1