@MOLECULE 111752 51 54 1 SMALL USER_CHARGES @ATOM 1 N1 -3.2891 -2.0455 2.6051 N.2 1 noname -0.2403 2 C1 -3.5365 -1.6399 1.3153 C.2 1 noname 0.0564 3 C2 -3.0493 -3.3468 2.9230 C.2 1 noname 0.0410 4 N2 -3.6346 -0.3044 1.0894 N.3 1 noname -0.0882 5 C3 -3.5791 -2.5720 0.2389 C.2 1 noname 0.0229 6 N3 -3.0687 -4.2435 1.8945 N.2 1 noname -0.2610 7 C4 -4.8987 0.3978 0.9492 C.3 1 noname 0.0179 8 C5 -2.3915 0.4172 1.1604 C.3 1 noname 0.0179 9 C6 -3.8216 -2.2193 -0.9929 C.1 1 noname -0.0112 10 C7 -3.3211 -3.9161 0.5903 C.2 1 noname 0.0319 11 C8 -4.9906 1.5140 2.0578 C.3 1 noname 0.0193 12 C9 -2.4955 1.2564 2.4622 C.3 1 noname 0.0193 13 C10 -4.0517 -1.8778 -2.1092 C.1 1 noname -0.0264 14 C11 -3.3239 -4.9539 -0.4367 C.3 1 noname 0.0469 15 N4 -3.6801 2.0885 2.4072 N.3 1 noname -0.0589 16 C12 -4.2966 -1.5098 -3.3067 C.2 1 noname -0.0258 17 C13 -1.9152 -5.1031 -1.0147 C.3 1 noname -0.0597 18 C14 -3.5066 3.4324 2.6413 C.2 1 noname 0.0857 19 C15 -4.3813 -0.1222 -3.6169 C.2 1 noname 0.0130 20 C16 -4.4830 -2.4985 -4.3258 C.2 1 noname -0.0243 21 N5 -4.4915 4.1857 3.2359 N.2 1 noname -0.2340 22 N6 -2.3496 4.0933 2.2666 N.2 1 noname -0.2340 23 N7 -4.6471 0.2213 -4.9237 N.2 1 noname -0.2633 24 C17 -4.7576 -2.1118 -5.6737 C.2 1 noname -0.0315 25 C18 -4.3785 5.5408 3.4245 C.2 1 noname 0.0096 26 C19 -2.1809 5.4437 2.4216 C.2 1 noname 0.0096 27 C20 -4.8329 -0.7134 -5.9355 C.2 1 noname 0.0173 28 C21 -3.2113 6.2221 3.0038 C.2 1 noname -0.0296 29 N8 -5.0878 -0.2911 -7.1814 N.3 1 noname -0.1209 30 H1 -2.8517 -3.6553 3.9496 H 1 noname 0.1062 31 H2 -4.8536 0.8865 -0.0241 H 1 noname 0.0448 32 H3 -5.6689 -0.3468 1.1500 H 1 noname 0.0448 33 H4 -1.6056 -0.3281 1.2821 H 1 noname 0.0448 34 H5 -2.3744 1.0925 0.3049 H 1 noname 0.0448 35 H6 -5.5535 2.3454 1.6338 H 1 noname 0.0449 36 H7 -5.3352 1.0330 2.9733 H 1 noname 0.0449 37 H8 -2.6587 0.5695 3.2926 H 1 noname 0.0449 38 H9 -1.6531 1.9478 2.4844 H 1 noname 0.0449 39 H10 -3.5692 -5.8834 0.0771 H 1 noname 0.0329 40 H11 -3.9695 -4.5850 -1.2338 H 1 noname 0.0329 41 H12 -1.1946 -5.1795 -0.2005 H 1 noname 0.0234 42 H13 -1.8675 -6.0031 -1.6277 H 1 noname 0.0234 43 H14 -1.6799 -4.2331 -1.6277 H 1 noname 0.0234 44 H15 -4.2457 0.6601 -2.8701 H 1 noname 0.0853 45 H16 -4.4151 -3.5565 -4.0729 H 1 noname 0.0637 46 H17 -4.9027 -2.8481 -6.4642 H 1 noname 0.0656 47 H18 -5.2042 6.0686 3.9017 H 1 noname 0.0841 48 H19 -1.2443 5.8904 2.0880 H 1 noname 0.0841 49 H20 -3.1103 7.3008 3.1232 H 1 noname 0.0655 50 H21 -6.0408 -0.1319 -7.4755 H 1 noname 0.1257 51 H22 -4.3270 -0.1319 -7.8262 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 3 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1