@MOLECULE DB07002 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0519 -1.6339 -3.0305 O.2 1 noname -0.2949 2 C1 -2.9372 -1.3839 -2.5232 C.2 1 noname 0.0159 3 N1 -2.8358 -1.3520 -1.0237 N.3 1 noname -0.0678 4 C2 -1.7984 -1.1374 -3.4361 C.2 1 noname -0.0008 5 C3 -3.9257 -2.1195 -0.3588 C.3 1 noname 0.0076 6 C4 -1.5700 -1.0926 -0.2303 C.3 1 noname 0.0076 7 C5 -0.5511 -1.8263 -3.2491 C.2 1 noname -0.0044 8 C6 -1.9851 -0.2163 -4.5232 C.2 1 noname -0.0044 9 C7 -3.3648 -3.4441 0.2248 C.3 1 noname -0.0239 10 C8 -1.0029 -2.3740 0.4767 C.3 1 noname -0.0239 11 C9 0.5520 -1.5321 -4.1069 C.2 1 noname -0.0030 12 C10 -0.8895 0.0707 -5.3990 C.2 1 noname -0.0030 13 C11 -2.1355 -3.2209 1.1644 C.3 1 noname 0.0152 14 C12 0.3641 -0.5809 -5.1615 C.2 1 noname 0.0090 15 N2 -1.6545 -4.5217 1.5750 N.3 1 noname -0.1051 16 C13 1.3648 -0.2995 -5.9288 C.1 1 noname 0.0629 17 C14 -2.2813 -5.6010 2.1408 C.2 1 noname 0.0325 18 N3 2.2540 -0.0495 -6.6106 N.1 1 noname -0.1838 19 N4 -1.7439 -6.8430 1.8614 N.2 1 noname -0.2813 20 C15 -3.4656 -5.5307 2.9310 C.2 1 noname -0.0081 21 C16 -2.2577 -8.0545 2.2804 C.2 1 noname 0.0012 22 C17 -4.0387 -6.7631 3.3815 C.2 1 noname 0.0141 23 C18 -3.4406 -8.0152 3.0660 C.2 1 noname -0.0316 24 O2 -5.1686 -6.7366 4.1200 O.3 1 noname -0.2744 25 C19 -6.2973 -6.7955 3.2604 C.3 1 noname 0.0423 26 H1 -4.2534 -1.5069 0.4811 H 1 noname 0.0436 27 H2 -4.6297 -2.3839 -1.1479 H 1 noname 0.0436 28 H3 -0.8264 -0.7893 -0.9673 H 1 noname 0.0436 29 H4 -1.8640 -0.4046 0.5623 H 1 noname 0.0436 30 H5 -0.4420 -2.5694 -2.4592 H 1 noname 0.0631 31 H6 -2.9516 0.2617 -4.6825 H 1 noname 0.0631 32 H7 -4.1565 -3.8533 0.8523 H 1 noname 0.0296 33 H8 -2.9959 -4.0140 -0.6280 H 1 noname 0.0296 34 H9 -0.5915 -3.0005 -0.3147 H 1 noname 0.0296 35 H10 -0.3583 -2.0174 1.2801 H 1 noname 0.0296 36 H11 1.5145 -2.0220 -3.9602 H 1 noname 0.0636 37 H12 -1.0072 0.7692 -6.2274 H 1 noname 0.0636 38 H13 -2.4255 -2.7100 2.0825 H 1 noname 0.0469 39 H14 -0.6734 -4.7179 1.4376 H 1 noname 0.1299 40 H15 -3.9161 -4.5703 3.1815 H 1 noname 0.0683 41 H16 -1.7600 -8.9851 2.0076 H 1 noname 0.0840 42 H17 -3.8874 -8.9422 3.4252 H 1 noname 0.0666 43 H18 -7.2073 -6.8430 3.8585 H 1 noname 0.0535 44 H19 -6.3219 -5.9056 2.6315 H 1 noname 0.0535 45 H20 -6.2292 -7.6831 2.6315 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 3 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 24 1 26 22 23 1 27 24 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 15 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1