@MOLECULE DB02354 57 61 1 SMALL USER_CHARGES @ATOM 1 N1 -4.2848 2.4777 2.6089 N.2 1 noname -0.2280 2 C1 -3.9997 1.2084 2.3228 C.2 1 noname 0.0122 3 C2 -4.8357 2.4257 3.8349 C.2 1 noname -0.0285 4 C3 -4.3996 0.3765 3.3874 C.2 1 noname -0.0573 5 C4 -3.3832 0.6833 1.1711 C.2 1 noname -0.0060 6 N2 -4.9299 1.1723 4.3228 N.3 1 noname -0.0281 7 C5 -5.2608 3.6145 4.5644 C.3 1 noname 0.0564 8 C6 -4.2019 -1.0266 3.4240 C.2 1 noname -0.0308 9 C7 -3.2097 -0.7207 1.1749 C.2 1 noname -0.0301 10 C8 -5.4747 0.7811 5.5630 C.3 1 noname -0.0572 11 N3 -6.6426 3.5325 4.8323 N.3 1 noname -0.1393 12 C9 -3.5658 -1.5703 2.2746 C.2 1 noname -0.0423 13 C10 -2.7407 -1.2459 -0.0980 C.3 1 noname -0.0127 14 C11 -7.0333 4.6250 5.5027 C.2 1 noname -0.0293 15 N4 -3.6700 -2.0129 -0.8746 N.3 1 noname -0.0361 16 C12 -8.3631 4.7704 5.8801 C.2 1 noname -0.0592 17 C13 -6.1086 5.6129 5.8206 C.2 1 noname -0.0592 18 C14 -3.3602 -2.5151 -2.0811 C.2 1 noname -0.0661 19 C15 -4.9114 -2.4620 -0.5634 C.2 1 noname -0.0392 20 C16 -8.7683 5.9037 6.5755 C.2 1 noname -0.0385 21 C17 -6.5138 6.7462 6.5160 C.2 1 noname -0.0385 22 C18 -4.4804 -3.2660 -2.5106 C.2 1 noname 0.0042 23 C19 -2.1400 -2.4938 -2.8191 C.2 1 noname -0.0359 24 N5 -5.4097 -3.2294 -1.5480 N.2 1 noname -0.2416 25 C20 -5.6143 -2.1524 0.6783 C.3 1 noname 0.0429 26 C21 -7.8437 6.8916 6.8934 C.2 1 noname -0.0579 27 C22 -4.4830 -3.9693 -3.7465 C.2 1 noname -0.0112 28 C23 -2.0852 -3.2789 -4.0120 C.2 1 noname -0.0476 29 C24 -8.2401 8.0004 7.5738 C.2 1 noname -0.0829 30 C25 -3.2501 -3.9792 -4.4863 C.2 1 noname -0.0440 31 N6 -7.3920 8.9066 7.8654 N.2 1 noname -0.2751 32 N7 -9.4934 8.1374 7.9295 N.3 1 noname -0.1378 33 H1 -3.0650 1.3145 0.3413 H 1 noname 0.0649 34 H2 -4.7617 3.5972 5.5332 H 1 noname 0.0512 35 H3 -5.1302 4.4681 3.8992 H 1 noname 0.0512 36 H4 -4.5144 -1.6394 4.2695 H 1 noname 0.0643 37 H5 -5.5004 -0.3070 5.6215 H 1 noname 0.0436 38 H6 -4.8577 1.1740 6.3711 H 1 noname 0.0436 39 H7 -6.4873 1.1740 5.6551 H 1 noname 0.0436 40 H8 -7.2728 2.7857 4.5765 H 1 noname 0.1286 41 H9 -3.3511 -2.6383 2.2365 H 1 noname 0.0626 42 H10 -2.5233 -0.3704 -0.7098 H 1 noname 0.0523 43 H11 -1.9443 -1.9462 0.1538 H 1 noname 0.0523 44 H12 -9.0882 3.9956 5.6308 H 1 noname 0.0639 45 H13 -5.0658 5.4989 5.5247 H 1 noname 0.0639 46 H14 -9.8112 6.0176 6.8715 H 1 noname 0.0630 47 H15 -5.7887 7.5209 6.7653 H 1 noname 0.0630 48 H16 -1.2866 -1.9031 -2.4860 H 1 noname 0.0643 49 H17 -5.8965 -3.0797 1.1769 H 1 noname 0.0309 50 H18 -4.9610 -1.5732 1.3309 H 1 noname 0.0309 51 H19 -6.5100 -1.5732 0.4540 H 1 noname 0.0309 52 H20 -5.3802 -4.4728 -4.1067 H 1 noname 0.0645 53 H21 -1.1477 -3.3441 -4.5642 H 1 noname 0.0623 54 H22 -3.1974 -4.5289 -5.4261 H 1 noname 0.0623 55 H23 -7.3168 8.9869 8.8694 H 1 noname 0.1888 56 H24 -9.8815 9.0598 8.0666 H 1 noname 0.1257 57 H25 -10.0716 7.3207 8.0666 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 2 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 6 1 9 5 9 2 10 6 10 1 11 7 11 1 12 8 12 2 13 9 13 1 14 9 12 1 15 11 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 2 28 21 26 1 29 22 27 1 30 22 24 1 31 23 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 2 36 29 32 1 37 5 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 17 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1