@MOLECULE 127452 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.7003 -0.0117 1.5655 O.2 1 noname -0.2509 2 C1 5.4803 0.2583 1.6027 C.2 1 noname 0.1315 3 N1 4.8592 1.1301 0.7552 N.3 1 noname -0.0966 4 N2 4.6096 -0.2752 2.4864 N.3 1 noname -0.1028 5 C2 3.5628 1.1258 1.1139 C.2 1 noname 0.0662 6 C3 5.4599 1.9216 -0.3013 C.3 1 noname 0.0260 7 C4 3.4193 0.2647 2.2044 C.2 1 noname 0.0538 8 C5 4.8973 -1.2116 3.5005 C.3 1 noname 0.0008 9 C6 2.4170 1.8101 0.6170 C.2 1 noname 0.0553 10 C7 5.7143 3.4090 0.1483 C.3 1 noname -0.0239 11 C8 6.5652 1.2082 -1.1564 C.3 1 noname -0.0239 12 C9 2.1864 0.0647 2.8503 C.2 1 noname 0.0381 13 N3 2.4276 2.6114 -0.4687 N.2 1 noname -0.2122 14 C10 1.1730 1.6028 1.2805 C.2 1 noname 0.0314 15 C11 7.0255 4.0267 -0.4161 C.3 1 noname -0.0033 16 C12 7.9737 1.6122 -0.6513 C.3 1 noname -0.0033 17 N4 1.1187 0.7583 2.3534 N.2 1 noname -0.2292 18 C13 1.2973 3.1967 -0.9726 C.2 1 noname 0.0276 19 C14 -0.0084 2.2512 0.8444 C.2 1 noname 0.0061 20 N5 8.1934 3.0851 -0.4589 N.3 1 noname -0.3165 21 C15 1.5343 3.7743 -2.2459 C.2 1 noname 0.0218 22 C16 0.0488 3.0709 -0.3087 C.2 1 noname 0.0024 23 C17 2.6196 4.5886 -2.5970 C.2 1 noname 0.0348 24 C18 0.8952 3.4274 -3.4361 C.2 1 noname -0.0492 25 N6 2.6137 4.6440 -3.9398 N.2 1 noname -0.2901 26 N7 1.6142 3.9672 -4.4262 N.3 1 noname -0.0093 27 C19 1.3301 3.8237 -5.7998 C.3 1 noname -0.0146 28 C20 2.5148 3.1531 -6.4982 C.3 1 noname 0.0609 29 O2 2.2287 3.0086 -7.8816 O.3 1 noname -0.3945 30 H1 4.6326 1.9407 -1.0108 H 1 noname 0.0477 31 H2 4.7852 -2.2212 3.1053 H 1 noname 0.0404 32 H3 5.9208 -1.0687 3.8472 H 1 noname 0.0404 33 H4 4.2084 -1.0687 4.3330 H 1 noname 0.0404 34 H5 4.9046 3.9966 -0.2842 H 1 noname 0.0296 35 H6 5.8477 3.3778 1.2296 H 1 noname 0.0296 36 H7 6.4665 0.1385 -0.9714 H 1 noname 0.0296 37 H8 6.4788 1.5960 -2.1714 H 1 noname 0.0296 38 H9 2.0631 -0.6025 3.7034 H 1 noname 0.0857 39 H10 6.8246 4.2734 -1.4586 H 1 noname 0.0428 40 H11 7.3210 4.8099 0.2821 H 1 noname 0.0428 41 H12 8.0721 1.1827 0.3457 H 1 noname 0.0428 42 H13 8.6708 1.3265 -1.4390 H 1 noname 0.0428 43 H14 -0.9450 2.1217 1.3867 H 1 noname 0.0646 44 H15 9.1320 3.4443 -0.3577 H 1 noname 0.1222 45 H16 -0.8388 3.5880 -0.6733 H 1 noname 0.0646 46 H17 3.3368 5.0874 -1.9452 H 1 noname 0.0863 47 H18 -0.0107 2.8361 -3.5697 H 1 noname 0.0816 48 H19 0.4784 3.1453 -5.8489 H 1 noname 0.0514 49 H20 1.2403 4.8399 -6.1836 H 1 noname 0.0514 50 H21 3.3657 3.8324 -6.4467 H 1 noname 0.0580 51 H22 2.6038 2.1377 -6.1121 H 1 noname 0.0580 52 H23 2.1829 2.0756 -8.1031 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 1 27 21 24 2 28 23 25 2 29 24 26 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 @SUBSTRUCTURE 1 noname 1