@MOLECULE DB01439 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5922 -5.7940 0.5245 S.3 1 noname -0.2392 2 C1 -1.2157 -4.1925 -0.1049 C.2 1 noname 0.0114 3 C2 -3.3532 -5.6991 0.4963 C.2 1 noname -0.0022 4 C3 -2.4630 -3.6196 -0.3566 C.2 1 noname -0.0338 5 C4 0.0758 -3.5630 -0.3564 C.3 1 noname 0.0380 6 C5 -3.5810 -4.4190 -0.0336 C.2 1 noname -0.0311 7 C6 1.0153 -3.5578 0.8684 C.3 1 noname 0.0031 8 N1 2.4075 -3.2012 0.5265 N.3 1 noname -0.3025 9 C7 3.0837 -2.7607 1.7900 C.3 1 noname 0.0023 10 C8 3.0795 -4.2004 -0.3828 C.3 1 noname -0.0002 11 C9 4.5748 -3.1616 1.9720 C.3 1 noname -0.0148 12 C10 3.9680 -5.2417 0.3120 C.3 1 noname -0.0235 13 C11 4.9295 -4.5548 1.3278 C.3 1 noname 0.0271 14 C12 5.5153 -2.0775 1.4249 C.3 1 noname -0.0598 15 N2 5.3587 -5.5384 2.3231 N.3 1 noname -0.1309 16 C13 6.6571 -6.0913 2.1671 C.2 1 noname -0.0207 17 C14 4.4420 -5.8496 3.3888 C.2 1 noname 0.1335 18 C15 7.0142 -7.2184 2.9857 C.2 1 noname -0.0346 19 C16 7.7031 -5.5920 1.2657 C.2 1 noname -0.0346 20 O1 3.2042 -5.8229 3.1333 O.2 1 noname -0.2744 21 C17 4.5988 -6.0306 4.8752 C.3 1 noname 0.0189 22 C18 8.3456 -7.6924 3.1331 C.2 1 noname -0.0539 23 C19 9.0447 -6.0686 1.3439 C.2 1 noname -0.0539 24 C20 5.7013 -6.6767 5.7518 C.3 1 noname -0.0571 25 C21 9.3445 -7.0793 2.3089 C.2 1 noname -0.0613 26 H1 -4.1881 -6.3444 0.7696 H 1 noname 0.0739 27 H2 -2.5574 -2.6180 -0.7761 H 1 noname 0.0634 28 H3 0.5466 -4.1888 -1.1146 H 1 noname 0.0337 29 H4 -0.1612 -2.5226 -0.5788 H 1 noname 0.0337 30 H5 -4.5969 -4.0562 -0.1898 H 1 noname 0.0631 31 H6 0.6703 -2.7612 1.5276 H 1 noname 0.0434 32 H7 1.0646 -4.5838 1.2329 H 1 noname 0.0434 33 H8 3.0721 -1.6720 1.7376 H 1 noname 0.0433 34 H9 2.5383 -3.2740 2.5819 H 1 noname 0.0433 35 H10 2.2641 -4.7630 -0.8376 H 1 noname 0.0431 36 H11 3.7490 -3.6095 -1.0078 H 1 noname 0.0431 37 H12 4.7284 -3.2335 3.0487 H 1 noname 0.0329 38 H13 3.2979 -5.8760 0.8923 H 1 noname 0.0296 39 H14 4.5928 -5.6782 -0.4672 H 1 noname 0.0296 40 H15 5.7933 -4.2848 0.7204 H 1 noname 0.0480 41 H16 5.9777 -1.5445 2.2557 H 1 noname 0.0234 42 H17 6.2901 -2.5425 0.8153 H 1 noname 0.0234 43 H18 4.9456 -1.3761 0.8153 H 1 noname 0.0234 44 H19 6.2284 -7.7452 3.5272 H 1 noname 0.0639 45 H20 7.4751 -4.8398 0.5105 H 1 noname 0.0639 46 H21 4.6194 -4.9911 5.2026 H 1 noname 0.0358 47 H22 3.7316 -6.6537 5.0938 H 1 noname 0.0358 48 H23 8.5881 -8.4847 3.8412 H 1 noname 0.0623 49 H24 9.8180 -5.6722 0.6859 H 1 noname 0.0623 50 H25 5.4582 -6.5342 6.8048 H 1 noname 0.0235 51 H26 5.7606 -7.7430 5.5336 H 1 noname 0.0235 52 H27 6.6605 -6.2073 5.5336 H 1 noname 0.0235 53 H28 10.3811 -7.3968 2.4212 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 13 1 16 13 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 21 24 1 26 22 25 2 27 23 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 14 43 1 46 18 44 1 47 19 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 24 52 1 55 25 53 1 @SUBSTRUCTURE 1 noname 1