@MOLECULE 174375 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 4.5929 3.4502 -0.6079 O.2 1 noname -0.2949 2 C1 5.1697 3.4354 0.5097 C.2 1 noname 0.0190 3 N1 6.4087 3.9303 0.4018 N.3 1 noname -0.0860 4 C2 4.5835 2.9509 1.7364 C.2 1 noname 0.0233 5 C3 5.0917 2.8613 3.1061 C.2 1 noname 0.0466 6 C4 3.2518 2.4736 1.5514 C.2 1 noname 0.0160 7 O2 6.2691 3.1930 3.7402 O.3 1 noname -0.2661 8 C5 4.3170 2.3201 4.1724 C.2 1 noname -0.0087 9 C6 2.4470 1.9362 2.5995 C.2 1 noname -0.0277 10 C7 7.3924 3.8149 3.1119 C.3 1 noname 0.0506 11 C8 3.0144 1.8650 3.8989 C.2 1 noname -0.0097 12 C9 1.0838 1.5157 2.2925 C.2 1 noname 0.0302 13 C10 8.5040 4.0210 4.1428 C.3 1 noname -0.0410 14 N2 0.7656 1.0821 1.0211 N.2 1 noname -0.2036 15 C11 0.0463 1.5922 3.2702 C.2 1 noname -0.0095 16 C12 -0.4957 0.7292 0.6206 C.2 1 noname 0.0514 17 C13 -1.2616 1.2332 2.9166 C.2 1 noname -0.0134 18 N3 -0.7846 0.3563 -0.6630 N.2 1 noname -0.2299 19 C14 -1.5322 0.8002 1.5985 C.2 1 noname -0.0110 20 C15 -2.0567 0.0133 -1.0464 C.2 1 noname 0.0954 21 C16 -2.8310 0.4530 1.1775 C.2 1 noname 0.0567 22 N4 -3.0190 0.0662 -0.0964 N.2 1 noname -0.2366 23 N5 -2.4760 -0.3246 -2.3174 N.3 1 noname -0.0528 24 N6 -3.9600 0.5575 1.9193 N.3 1 noname -0.0852 25 C17 -2.0469 0.4801 -3.4562 C.3 1 noname 0.0380 26 C18 -3.5133 -1.3490 -2.4701 C.3 1 noname 0.0299 27 C19 -4.3959 -0.5657 2.7328 C.3 1 noname 0.0365 28 C20 -4.7637 1.7286 1.6485 C.3 1 noname 0.0284 29 C21 -3.2470 0.8408 -4.3974 C.3 1 noname 0.0625 30 C22 -0.9691 -0.2196 -4.3001 C.3 1 noname -0.0468 31 C23 -4.7390 -0.7636 -3.2430 C.3 1 noname 0.0600 32 C24 -5.9483 -0.6901 2.7515 C.3 1 noname 0.0625 33 C25 -3.9096 -0.5119 4.1896 C.3 1 noname -0.0469 34 C26 -6.1322 1.2347 1.0977 C.3 1 noname 0.0599 35 O3 -4.5300 0.5892 -3.7535 O.3 1 noname -0.3783 36 O4 -6.5869 -0.0684 1.5938 O.3 1 noname -0.3783 37 H1 7.2006 3.3047 0.3611 H 1 noname 0.1274 38 H2 6.5517 4.9293 0.3611 H 1 noname 0.1274 39 H3 2.8240 2.5225 0.5500 H 1 noname 0.0638 40 H4 4.7158 2.2551 5.1848 H 1 noname 0.0650 41 H5 7.7490 3.0974 2.3728 H 1 noname 0.0568 42 H6 7.0434 4.7972 2.7936 H 1 noname 0.0568 43 H7 2.4284 1.4454 4.7166 H 1 noname 0.0630 44 H8 8.0871 3.9437 5.1470 H 1 noname 0.0254 45 H9 9.2707 3.2581 4.0080 H 1 noname 0.0254 46 H10 8.9460 5.0082 4.0080 H 1 noname 0.0254 47 H11 0.2529 1.9249 4.2875 H 1 noname 0.0645 48 H12 -2.0588 1.2901 3.6578 H 1 noname 0.0632 49 H13 -1.6251 1.3551 -2.9616 H 1 noname 0.0493 50 H14 -3.0674 -2.1243 -3.0931 H 1 noname 0.0459 51 H15 -3.8410 -1.5848 -1.4576 H 1 noname 0.0459 52 H16 -3.9032 -1.3887 2.2153 H 1 noname 0.0492 53 H17 -4.9333 2.2065 2.6134 H 1 noname 0.0459 54 H18 -4.2485 2.2700 0.8552 H 1 noname 0.0459 55 H19 -3.2224 1.9176 -4.5651 H 1 noname 0.0582 56 H20 -3.2184 0.1564 -5.2453 H 1 noname 0.0582 57 H21 -0.2412 -0.6921 -3.6406 H 1 noname 0.0247 58 H22 -1.4355 -0.9778 -4.9290 H 1 noname 0.0247 59 H23 -0.4664 0.5152 -4.9290 H 1 noname 0.0247 60 H24 -4.8753 -1.3738 -4.1359 H 1 noname 0.0580 61 H25 -5.5515 -0.6610 -2.5237 H 1 noname 0.0580 62 H26 -6.1875 -1.7500 2.6653 H 1 noname 0.0582 63 H27 -6.3069 -0.1183 3.6074 H 1 noname 0.0582 64 H28 -3.7833 -1.5262 4.5681 H 1 noname 0.0247 65 H29 -2.9562 0.0143 4.2351 H 1 noname 0.0247 66 H30 -4.6445 0.0143 4.7987 H 1 noname 0.0247 67 H31 -6.8842 1.9361 1.4590 H 1 noname 0.0580 68 H32 -5.9994 1.0819 0.0266 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 10 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 3 37 1 42 3 38 1 43 6 39 1 44 8 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 13 44 1 49 13 45 1 50 13 46 1 51 15 47 1 52 17 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 @SUBSTRUCTURE 1 noname 1