@MOLECULE 127465 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5450 2.0751 3.1778 O.2 1 noname -0.2508 2 C1 -1.8229 1.4393 2.1381 C.2 1 noname 0.1318 3 N1 -1.3074 0.2371 1.8107 N.3 1 noname -0.0957 4 N2 -2.6825 1.8602 1.1839 N.3 1 noname -0.1027 5 C2 -1.8704 -0.0993 0.6404 C.2 1 noname 0.0662 6 C3 -0.3683 -0.5131 2.5478 C.3 1 noname 0.0439 7 C4 -2.6897 0.9348 0.2163 C.2 1 noname 0.0539 8 C5 -3.4331 3.0536 1.2036 C.3 1 noname 0.0008 9 C6 -1.8181 -1.2802 -0.1105 C.2 1 noname 0.0554 10 C7 -0.5371 -0.2175 4.0394 C.3 1 noname 0.0594 11 C8 1.0469 -0.1312 2.1091 C.3 1 noname -0.0464 12 C9 -3.3390 0.9067 -1.0362 C.2 1 noname 0.0381 13 N3 -1.3123 -2.4046 0.4120 N.2 1 noname -0.2122 14 C10 -2.4608 -1.3234 -1.3870 C.2 1 noname 0.0314 15 O2 -1.8505 -0.5719 4.4465 O.3 1 noname -0.3946 16 N4 -3.1655 -0.2259 -1.7971 N.2 1 noname -0.2291 17 C11 -1.3866 -3.6105 -0.2150 C.2 1 noname 0.0276 18 C12 -2.4270 -2.5328 -2.1416 C.2 1 noname 0.0061 19 C13 -1.0038 -4.6561 0.6447 C.2 1 noname 0.0215 20 C14 -1.8749 -3.7042 -1.5590 C.2 1 noname 0.0024 21 C15 -1.3970 -4.7469 1.9832 C.2 1 noname 0.0345 22 C16 -0.1246 -5.7049 0.4309 C.2 1 noname -0.0506 23 N5 -0.7798 -5.8067 2.5113 N.2 1 noname -0.2916 24 N6 -0.0413 -6.3607 1.6013 N.3 1 noname -0.0118 25 C17 0.7506 -7.5080 1.8128 C.3 1 noname -0.0358 26 H1 -0.5923 -1.5547 2.3173 H 1 noname 0.0497 27 H2 -3.6189 3.3489 2.2363 H 1 noname 0.0404 28 H3 -2.8771 3.8411 0.6950 H 1 noname 0.0404 29 H4 -4.3838 2.8933 0.6950 H 1 noname 0.0404 30 H5 0.1278 -0.8809 4.5925 H 1 noname 0.0580 31 H6 -0.4705 0.8614 4.1794 H 1 noname 0.0580 32 H7 1.6674 0.0363 2.9895 H 1 noname 0.0247 33 H8 1.4726 -0.9381 1.5127 H 1 noname 0.0247 34 H9 1.0088 0.7803 1.5127 H 1 noname 0.0247 35 H10 -3.9523 1.7299 -1.4026 H 1 noname 0.0857 36 H11 -1.8959 -0.5842 5.4054 H 1 noname 0.2100 37 H12 -2.8209 -2.5617 -3.1576 H 1 noname 0.0646 38 H13 -1.8277 -4.6372 -2.1206 H 1 noname 0.0646 39 H14 -2.0779 -4.0941 2.5294 H 1 noname 0.0863 40 H15 0.4030 -5.9655 -0.4866 H 1 noname 0.0816 41 H16 0.8671 -7.6768 2.8833 H 1 noname 0.0453 42 H17 0.2659 -8.3726 1.3593 H 1 noname 0.0453 43 H18 1.7309 -7.3615 1.3593 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 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 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 19 22 2 25 21 23 2 26 22 24 1 27 23 24 1 28 24 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 8 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 15 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 25 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1