@MOLECULE DB07006 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.1882 -1.1220 0.2255 O.2 1 noname -0.2872 2 C1 1.4514 -0.1515 -0.0206 C.2 1 noname 0.0605 3 N1 1.9731 0.8527 -0.7148 N.3 1 noname 0.0772 4 C2 0.0830 0.0966 0.3092 C.2 1 noname 0.0305 5 C3 1.0225 1.7758 -0.8978 C.2 1 noname 0.0638 6 C4 -0.9646 -0.6477 1.0057 C.2 1 noname 0.0148 7 C5 -0.1474 1.3759 -0.2280 C.2 1 noname 0.0437 8 O2 1.1878 2.7838 -1.6173 O.2 1 noname -0.2868 9 C6 -0.9733 -2.0123 1.5572 C.2 1 noname -0.0116 10 C7 -2.1813 0.0519 1.1709 C.2 1 noname -0.0181 11 C8 -1.4106 2.0005 -0.0360 C.2 1 noname 0.0076 12 C9 -2.0724 -2.7532 2.2262 C.2 1 noname 0.0137 13 C10 0.2685 -2.7217 1.4243 C.2 1 noname -0.0371 14 C11 -2.4181 1.3448 0.6855 C.2 1 noname -0.0590 15 C12 -1.9672 3.2264 -0.3912 C.2 1 noname 0.0000 16 O3 -3.4034 -2.5838 2.6149 O.3 1 noname -0.2740 17 C13 -1.8793 -4.0758 2.7112 C.2 1 noname -0.0273 18 C14 0.4672 -4.0318 1.9012 C.2 1 noname -0.0690 19 N2 -3.5257 2.1410 0.7991 N.3 1 noname -0.0424 20 C15 -3.2789 3.3020 0.1408 C.2 1 noname -0.0727 21 C16 -1.4251 4.3000 -1.1346 C.2 1 noname 0.0087 22 C17 -4.3872 -1.5597 2.4525 C.3 1 noname 0.0423 23 C18 -0.6088 -4.6920 2.5409 C.2 1 noname -0.0501 24 C19 -4.7680 1.8087 1.4849 C.3 1 noname -0.0533 25 C20 -4.1204 4.4535 -0.0319 C.2 1 noname -0.0202 26 C21 -2.2633 5.4338 -1.3106 C.2 1 noname 0.0180 27 C22 -4.7475 2.2224 2.9680 C.3 1 noname -0.0136 28 C23 -3.5790 5.5293 -0.7746 C.2 1 noname -0.0052 29 O4 -1.7670 6.4539 -2.0374 O.3 1 noname -0.2840 30 C24 -6.0701 1.8859 3.6595 C.3 1 noname 0.0447 31 O5 -6.0069 2.2835 5.0212 O.3 1 noname -0.3962 32 H1 2.9259 0.9052 -1.0457 H 1 noname 0.1407 33 H2 -2.9920 -0.4389 1.7094 H 1 noname 0.0649 34 H3 1.1112 -2.2364 0.9317 H 1 noname 0.0630 35 H4 -2.6918 -4.6086 3.2053 H 1 noname 0.0650 36 H5 1.4320 -4.5238 1.7780 H 1 noname 0.0622 37 H6 -0.4177 4.2560 -1.5487 H 1 noname 0.0657 38 H7 -4.7182 -1.2152 3.4322 H 1 noname 0.0535 39 H8 -3.9551 -0.7249 1.9007 H 1 noname 0.0535 40 H9 -5.2387 -1.9580 1.9007 H 1 noname 0.0535 41 H10 -0.4545 -5.7047 2.9134 H 1 noname 0.0623 42 H11 -5.5335 2.4095 0.9940 H 1 noname 0.0473 43 H12 -4.8269 0.7207 1.4554 H 1 noname 0.0473 44 H13 -5.1268 4.5086 0.3830 H 1 noname 0.0643 45 H14 -3.9865 1.6086 3.4499 H 1 noname 0.0306 46 H15 -4.6624 3.3090 2.9848 H 1 noname 0.0306 47 H16 -4.1737 6.4289 -0.9333 H 1 noname 0.0650 48 H17 -1.4355 7.1353 -1.4480 H 1 noname 0.2181 49 H18 -6.8509 2.5014 3.2127 H 1 noname 0.0564 50 H19 -6.1750 0.8011 3.6778 H 1 noname 0.0564 51 H20 -5.9809 1.5042 5.5812 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 7 1 9 6 9 1 10 6 10 1 11 7 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 12 17 1 19 13 18 2 20 14 19 1 21 15 20 2 22 15 21 1 23 16 22 1 24 17 23 2 25 18 23 1 26 19 24 1 27 19 20 1 28 20 25 1 29 21 26 2 30 24 27 1 31 25 28 2 32 26 29 1 33 26 28 1 34 27 30 1 35 30 31 1 36 3 32 1 37 10 33 1 38 13 34 1 39 17 35 1 40 18 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 27 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 30 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1