@MOLECULE 118956 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 1.3403 0.2796 -2.0164 N.2 1 noname -0.2437 2 C1 0.7417 -0.8457 -1.5211 C.2 1 noname 0.0428 3 C2 0.6960 1.4795 -2.1536 C.2 1 noname 0.0491 4 N2 1.4191 -1.9984 -1.4313 N.3 1 noname -0.1136 5 C3 -0.6006 -0.7668 -1.1078 C.2 1 noname -0.0160 6 N3 -0.6226 1.5648 -1.8029 N.2 1 noname -0.2525 7 C4 -1.2976 0.4841 -1.2903 C.2 1 noname 0.0522 8 C5 -1.1897 -1.8270 -0.3966 C.2 1 noname -0.0089 9 C6 -2.6565 0.6260 -0.8873 C.2 1 noname -0.0043 10 C7 -2.4712 -1.6538 0.2116 C.2 1 noname -0.0316 11 C8 -3.1997 -0.4533 -0.1457 C.2 1 noname -0.0230 12 C9 -2.8863 -2.5784 1.2800 C.2 1 noname -0.0370 13 C10 -4.0913 -2.3143 1.9973 C.2 1 noname -0.0219 14 C11 -2.0748 -3.6582 1.7955 C.2 1 noname -0.0358 15 C12 -4.4449 -2.9619 3.2090 C.2 1 noname 0.0102 16 C13 -2.3914 -4.4110 2.9569 C.2 1 noname -0.0104 17 C14 -3.5800 -4.0350 3.6350 C.2 1 noname 0.0346 18 C15 -5.5874 -2.5636 4.0169 C.2 1 noname -0.0129 19 N4 -3.9168 -4.7239 4.7588 N.2 1 noname -0.2478 20 C16 -6.4652 -1.4032 3.7411 C.2 1 noname -0.0200 21 C17 -5.8487 -3.3698 5.1716 C.2 1 noname -0.0198 22 C18 -5.0132 -4.4476 5.5255 C.2 1 noname -0.0028 23 C19 -7.9000 -1.4704 3.9268 C.2 1 noname -0.0115 24 C20 -5.8931 -0.1815 3.2140 C.2 1 noname -0.0115 25 C21 -8.7289 -0.3816 3.5071 C.2 1 noname 0.0016 26 C22 -6.7420 0.8925 2.7920 C.2 1 noname 0.0016 27 N5 -8.1020 0.7206 2.9510 N.2 1 noname -0.2520 28 H1 1.2243 2.3529 -2.5360 H 1 noname 0.1062 29 H2 0.9202 -2.8759 -1.3974 H 1 noname 0.1258 30 H3 2.4285 -1.9896 -1.3974 H 1 noname 0.1258 31 H4 -0.6575 -2.7750 -0.3175 H 1 noname 0.0637 32 H5 -3.2464 1.5093 -1.1322 H 1 noname 0.0645 33 H6 -4.2388 -0.3543 0.1682 H 1 noname 0.0629 34 H7 -4.7828 -1.5737 1.5957 H 1 noname 0.0636 35 H8 -1.1576 -3.9241 1.2701 H 1 noname 0.0629 36 H9 -1.7602 -5.2278 3.3067 H 1 noname 0.0645 37 H10 -6.7119 -3.1561 5.8019 H 1 noname 0.0645 38 H11 -5.2160 -5.0706 6.3966 H 1 noname 0.0839 39 H12 -8.3591 -2.3462 4.3853 H 1 noname 0.0645 40 H13 -4.8119 -0.0692 3.1340 H 1 noname 0.0645 41 H14 -9.8141 -0.3915 3.6089 H 1 noname 0.0839 42 H15 -6.3621 1.8185 2.3603 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 1 7 5 8 2 8 6 7 1 9 7 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 11 2 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 1 19 15 18 2 20 16 17 1 21 17 19 2 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 20 24 1 27 21 22 2 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 3 28 1 33 4 29 1 34 4 30 1 35 8 31 1 36 9 32 1 37 11 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 21 37 1 42 22 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1