@MOLECULE DB02620 58 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.4726 -4.7238 6.9952 S.3 1 noname -0.0921 2 S2 3.1537 -5.6864 8.6965 S.3 1 noname -0.0921 3 C1 1.8584 -5.9424 5.8215 C.3 1 noname 0.0235 4 C2 4.4828 -6.8171 8.2548 C.3 1 noname 0.0235 5 C3 1.3550 -5.2309 4.5640 C.3 1 noname 0.0514 6 C4 4.9861 -7.5286 9.5122 C.3 1 noname 0.0514 7 N1 0.8858 -6.1618 3.6674 N.2 1 noname -0.2301 8 N2 6.0014 -8.3923 9.1748 N.2 1 noname -0.2325 9 C5 0.4162 -5.7845 2.5438 C.2 1 noname 0.0189 10 C6 6.5692 -9.0922 10.0767 C.2 1 noname 0.0156 11 O1 0.3804 -4.5001 2.2411 O.3 1 noname -0.2648 12 C7 -0.0718 -6.7526 1.6113 C.3 1 noname 0.0232 13 O2 6.1823 -8.9876 11.3344 O.3 1 noname -0.2665 14 C8 7.6251 -9.9904 9.7257 C.3 1 noname -0.0002 15 C9 0.7461 -6.6548 0.2825 C.3 1 noname -0.0408 16 C10 -1.6308 -6.6636 1.5355 C.3 1 noname -0.0408 17 C11 0.0068 -5.9571 -0.8790 C.3 1 noname -0.0298 18 C12 -2.2254 -6.9905 0.1449 C.3 1 noname -0.0298 19 C13 -1.5110 -6.3291 -1.0640 C.3 1 noname 0.0530 20 N3 -2.2789 -5.2056 -1.2891 N.2 1 noname -0.2097 21 C14 -2.1950 -4.5143 -2.3588 C.2 1 noname 0.0529 22 O3 -1.3330 -4.8511 -3.3001 O.3 1 noname -0.2507 23 C15 -2.9906 -3.4388 -2.5226 C.2 1 noname 0.1163 24 N4 -3.7590 -2.8761 -1.5219 N.2 1 noname -0.1947 25 C16 -3.0640 -2.9309 -3.8389 C.2 1 noname 0.1107 26 C17 -4.6552 -1.8429 -1.6949 C.2 1 noname 0.0538 27 N5 -3.9664 -1.9101 -4.0055 N.2 1 noname -0.1805 28 C18 -2.2862 -3.4244 -4.8798 C.2 1 noname 0.1294 29 C19 -4.7565 -1.3612 -3.0290 C.2 1 noname 0.0468 30 O4 -2.3931 -2.9363 -6.0256 O.2 1 noname -0.2450 31 O5 -1.4154 -4.4308 -4.6534 O.3 1 noname -0.2088 32 H1 2.6879 -6.5520 5.4632 H 1 noname 0.0408 33 H2 0.9664 -6.4200 6.2270 H 1 noname 0.0408 34 H3 4.0841 -7.6236 7.6393 H 1 noname 0.0408 35 H4 5.3465 -6.2467 7.9131 H 1 noname 0.0408 36 H5 0.4832 -4.6327 4.8290 H 1 noname 0.0524 37 H6 2.2047 -4.7647 4.0652 H 1 noname 0.0524 38 H7 5.4514 -6.7909 10.1659 H 1 noname 0.0524 39 H8 4.1891 -8.1678 9.8921 H 1 noname 0.0524 40 H9 0.3660 -3.9814 3.0488 H 1 noname 0.2195 41 H10 0.1449 -7.7414 2.0155 H 1 noname 0.0389 42 H11 6.0675 -9.8645 11.7078 H 1 noname 0.2195 43 H12 8.0854 -10.3821 10.6328 H 1 noname 0.0317 44 H13 7.2206 -10.8148 9.1384 H 1 noname 0.0317 45 H14 8.3740 -9.4590 9.1384 H 1 noname 0.0317 46 H15 1.6023 -6.0179 0.5048 H 1 noname 0.0275 47 H16 0.9020 -7.6815 -0.0487 H 1 noname 0.0275 48 H17 -2.0068 -7.4393 2.2026 H 1 noname 0.0275 49 H18 -1.8793 -5.6185 1.7201 H 1 noname 0.0275 50 H19 0.0216 -4.8974 -0.6243 H 1 noname 0.0288 51 H20 0.5082 -6.3078 -1.7811 H 1 noname 0.0288 52 H21 -2.0844 -8.0635 0.0152 H 1 noname 0.0288 53 H22 -3.2311 -6.5702 0.1545 H 1 noname 0.0288 54 H23 -1.5381 -6.9620 -1.9511 H 1 noname 0.0552 55 H24 -1.2800 -5.8079 -3.3580 H 1 noname 0.2199 56 H25 -5.2285 -1.4451 -0.8574 H 1 noname 0.0856 57 H26 -5.4462 -0.5637 -3.3056 H 1 noname 0.0856 58 H27 -1.3083 -4.5545 -3.7074 H 1 noname 0.2217 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 11 1 11 12 9 1 12 10 13 1 13 10 14 1 14 12 15 1 15 12 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 19 1 20 19 20 1 21 20 21 2 22 21 22 1 23 21 23 1 24 23 24 2 25 23 25 1 26 24 26 1 27 25 27 2 28 25 28 1 29 26 29 2 30 27 29 1 31 28 30 2 32 28 31 1 33 3 32 1 34 3 33 1 35 4 34 1 36 4 35 1 37 5 36 1 38 5 37 1 39 6 38 1 40 6 39 1 41 11 40 1 42 12 41 1 43 13 42 1 44 14 43 1 45 14 44 1 46 14 45 1 47 15 46 1 48 15 47 1 49 16 48 1 50 16 49 1 51 17 50 1 52 17 51 1 53 18 52 1 54 18 53 1 55 19 54 1 56 22 55 1 57 26 56 1 58 29 57 1 59 31 58 1 @SUBSTRUCTURE 1 noname 1