@MOLECULE 111722 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8745 -2.2296 -4.4571 O.2 1 noname -0.2810 2 C1 0.0018 -1.7270 -3.7209 C.2 1 noname 0.0546 3 N1 -0.2027 -1.4744 -2.2826 N.3 1 noname -0.0542 4 C2 1.3454 -1.3290 -4.2144 C.2 1 noname 0.0818 5 C3 -1.4714 -0.7653 -1.9169 C.3 1 noname 0.0195 6 C4 0.3637 -2.5606 -1.4166 C.3 1 noname 0.0195 7 O2 1.7350 -1.4489 -5.5019 O.3 1 noname -0.3383 8 C5 2.4024 -0.7862 -3.4800 C.2 1 noname 0.0340 9 C6 -1.4940 -0.4052 -0.3945 C.3 1 noname 0.0179 10 C7 -0.0099 -2.4065 0.0798 C.3 1 noname 0.0179 11 C8 3.0100 -1.0063 -5.6122 C.2 1 noname 0.0528 12 C9 3.4535 -0.5889 -4.3628 C.2 1 noname 0.0118 13 N2 -0.4372 -1.0557 0.3617 N.3 1 noname -0.0882 14 C10 0.2358 -0.4104 1.3500 C.2 1 noname 0.0564 15 N3 1.4430 0.1215 0.9921 N.2 1 noname -0.2403 16 C11 -0.2381 -0.3751 2.6955 C.2 1 noname 0.0229 17 C12 2.2821 0.6884 1.9078 C.2 1 noname 0.0410 18 C13 -1.3961 -0.8511 3.1253 C.1 1 noname -0.0112 19 C14 0.6525 0.2028 3.6115 C.2 1 noname 0.0319 20 N4 1.8577 0.7025 3.2092 N.2 1 noname -0.2610 21 C15 -2.4472 -1.2743 3.5408 C.1 1 noname -0.0264 22 C16 0.2840 0.2713 5.0226 C.3 1 noname 0.0469 23 C17 -3.6112 -1.7437 3.9926 C.2 1 noname -0.0258 24 C18 1.3104 -0.4991 5.8557 C.3 1 noname -0.0597 25 C19 -4.6098 -2.1922 3.0724 C.2 1 noname 0.0130 26 C20 -3.8942 -1.8147 5.3978 C.2 1 noname -0.0243 27 N5 -5.7968 -2.6707 3.5966 N.2 1 noname -0.2633 28 C21 -5.1263 -2.3121 5.9171 C.2 1 noname -0.0315 29 C22 -6.0745 -2.7412 4.9465 C.2 1 noname 0.0173 30 N6 -7.2580 -3.2223 5.3507 N.3 1 noname -0.1209 31 H1 -1.4539 0.1737 -2.4702 H 1 noname 0.0449 32 H2 -2.2714 -1.4851 -2.0901 H 1 noname 0.0449 33 H3 -0.1081 -3.4805 -1.7620 H 1 noname 0.0449 34 H4 1.4458 -2.4459 -1.4805 H 1 noname 0.0449 35 H5 2.4063 -0.5585 -2.4141 H 1 noname 0.0652 36 H6 -1.2773 0.6596 -0.3089 H 1 noname 0.0448 37 H7 -2.4173 -0.8087 0.0214 H 1 noname 0.0448 38 H8 -0.8840 -3.0294 0.2701 H 1 noname 0.0448 39 H9 0.8983 -2.5483 0.6656 H 1 noname 0.0448 40 H10 3.5785 -0.9890 -6.5421 H 1 noname 0.0900 41 H11 4.4366 -0.1845 -4.1216 H 1 noname 0.0644 42 H12 3.2438 1.1092 1.6141 H 1 noname 0.1062 43 H13 0.3567 1.3227 5.3007 H 1 noname 0.0329 44 H14 -0.6689 -0.2508 5.1092 H 1 noname 0.0329 45 H15 1.1065 -0.3461 6.9155 H 1 noname 0.0234 46 H16 1.2436 -1.5618 5.6226 H 1 noname 0.0234 47 H17 2.3121 -0.1382 5.6226 H 1 noname 0.0234 48 H18 -4.4688 -2.1697 1.9918 H 1 noname 0.0853 49 H19 -3.1372 -1.4744 6.1044 H 1 noname 0.0637 50 H20 -5.3302 -2.3613 6.9867 H 1 noname 0.0656 51 H21 -8.0334 -2.5933 5.5030 H 1 noname 0.1257 52 H22 -7.3747 -4.2139 5.5030 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 11 12 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 18 21 3 23 19 22 1 24 19 20 1 25 21 23 1 26 22 24 1 27 23 25 2 28 23 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 17 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1