@MOLECULE 174713 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.2941 -3.3696 -1.0516 O.3 1 noname -0.3783 2 C1 3.9194 -2.0779 -1.3535 C.3 1 noname 0.0625 3 C2 1.8583 -3.5084 -0.8055 C.3 1 noname 0.0599 4 C3 3.2411 -0.8697 -0.6139 C.3 1 noname 0.0365 5 C4 1.0908 -2.1593 -0.6844 C.3 1 noname 0.0284 6 N1 1.9319 -1.1814 -0.0336 N.3 1 noname -0.0839 7 C5 4.1752 -0.3535 0.4825 C.3 1 noname -0.0469 8 C6 1.5156 -0.6655 1.1765 C.2 1 noname 0.0686 9 N2 1.2590 -1.5707 2.1796 N.2 1 noname -0.1961 10 C7 1.3502 0.7281 1.4413 C.2 1 noname 0.0057 11 C8 0.9406 -1.2381 3.4596 C.2 1 noname 0.1306 12 C9 1.0472 1.0545 2.8001 C.2 1 noname 0.0622 13 C10 1.4204 1.8046 0.5001 C.2 1 noname -0.0100 14 O2 0.7139 -2.1764 4.4033 O.3 1 noname -0.2040 15 N3 0.8637 0.0823 3.7352 N.2 1 noname -0.1895 16 N4 0.9134 2.3652 3.1710 N.2 1 noname -0.2026 17 C11 1.2380 3.1504 0.9176 C.2 1 noname -0.0095 18 C12 1.9341 -2.4967 5.0551 C.3 1 noname 0.0696 19 C13 0.9973 3.4081 2.2898 C.2 1 noname 0.0303 20 C14 1.6771 -3.5601 6.1246 C.3 1 noname 0.0591 21 C15 0.8472 4.7151 2.7386 C.2 1 noname -0.0382 22 C16 2.8475 -3.8673 6.7499 C.1 1 noname 0.0624 23 C17 1.2257 5.0533 4.0326 C.2 1 noname -0.0112 24 C18 0.3186 5.6838 1.8935 C.2 1 noname -0.0221 25 N5 3.8340 -4.1262 7.2768 N.1 1 noname -0.1958 26 C19 1.0756 6.3602 4.4815 C.2 1 noname -0.0052 27 C20 0.1685 6.9907 2.3424 C.2 1 noname -0.0188 28 C21 0.5470 7.3289 3.6364 C.2 1 noname 0.0214 29 C22 1.4732 6.7155 5.8407 C.3 1 noname 0.0708 30 O3 0.4012 8.5982 4.0724 O.3 1 noname -0.2736 31 O4 0.3467 7.2110 6.5491 O.3 1 noname -0.3914 32 C23 1.5817 9.3347 3.7888 C.3 1 noname 0.0423 33 H1 4.9340 -2.1656 -0.9649 H 1 noname 0.0582 34 H2 3.7553 -1.9355 -2.4217 H 1 noname 0.0582 35 H3 1.4768 -4.0110 -1.6943 H 1 noname 0.0580 36 H4 1.7944 -3.9973 0.1666 H 1 noname 0.0580 37 H5 3.0063 -0.0916 -1.3403 H 1 noname 0.0492 38 H6 0.9235 -1.7747 -1.6905 H 1 noname 0.0459 39 H7 0.2468 -2.3104 -0.0114 H 1 noname 0.0459 40 H8 4.6218 -1.1984 1.0068 H 1 noname 0.0247 41 H9 4.9621 0.2528 0.0338 H 1 noname 0.0247 42 H10 3.6071 0.2528 1.1881 H 1 noname 0.0247 43 H11 1.6159 1.5962 -0.5518 H 1 noname 0.0632 44 H12 1.2818 3.9691 0.1993 H 1 noname 0.0645 45 H13 2.5677 -2.9378 4.2857 H 1 noname 0.0583 46 H14 2.2445 -1.5806 5.5576 H 1 noname 0.0583 47 H15 1.0512 -3.1275 6.9051 H 1 noname 0.0448 48 H16 1.3744 -4.4848 5.6332 H 1 noname 0.0448 49 H17 1.6403 4.2936 4.6954 H 1 noname 0.0634 50 H18 0.0218 5.4186 0.8788 H 1 noname 0.0630 51 H19 -0.2461 7.7504 1.6797 H 1 noname 0.0650 52 H20 1.7689 5.7940 6.3424 H 1 noname 0.0615 53 H21 2.1763 7.5449 5.7655 H 1 noname 0.0615 54 H22 0.5061 7.1409 7.4932 H 1 noname 0.2105 55 H23 2.0579 9.6317 4.7232 H 1 noname 0.0535 56 H24 2.2677 8.7137 3.2128 H 1 noname 0.0535 57 H25 1.3257 10.2239 3.2128 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 3 28 23 26 1 29 24 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 13 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 23 49 1 53 24 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1