@MOLECULE 111723 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.5037 -1.8162 6.8442 O.2 1 noname -0.2941 2 C1 4.3592 -1.0628 5.8573 C.2 1 noname 0.0442 3 N1 3.0985 -0.9622 5.0859 N.3 1 noname -0.0674 4 C2 5.4840 -0.1370 5.3159 C.3 1 noname 0.0329 5 C3 2.2722 -2.2126 5.1096 C.3 1 noname 0.0191 6 C4 2.4618 0.4053 4.9890 C.3 1 noname 0.0191 7 C5 6.9010 -0.5239 5.7351 C.3 1 noname -0.0421 8 C6 5.8521 -0.3496 3.8414 C.3 1 noname -0.0421 9 C7 1.0838 -2.1359 4.0993 C.3 1 noname 0.0179 10 C8 1.0448 0.3847 4.3649 C.3 1 noname 0.0179 11 C9 7.2798 -0.7154 4.2591 C.3 1 noname -0.0518 12 N2 0.8782 -0.8032 3.5636 N.3 1 noname -0.0883 13 C10 0.5593 -0.6036 2.2618 C.2 1 noname 0.0560 14 N3 1.6019 -0.2707 1.4427 N.2 1 noname -0.2412 15 C11 -0.7847 -0.6399 1.7935 C.2 1 noname 0.0213 16 C12 1.4095 0.0806 0.1372 C.2 1 noname 0.0407 17 C13 -1.8416 -0.9653 2.5125 C.1 1 noname -0.0116 18 C14 -0.9535 -0.2625 0.4531 C.2 1 noname 0.0305 19 N4 0.1168 0.0822 -0.3173 N.2 1 noname -0.2626 20 C15 -2.8224 -1.2639 3.1486 C.1 1 noname -0.0264 21 C16 -2.2941 -0.2387 -0.1248 C.3 1 noname 0.0410 22 C17 -3.9035 -1.5964 3.8577 C.2 1 noname -0.0258 23 C18 -3.7588 -2.1397 5.1720 C.2 1 noname 0.0130 24 C19 -5.2269 -1.4193 3.3310 C.2 1 noname -0.0243 25 N5 -4.9139 -2.4635 5.8598 N.2 1 noname -0.2633 26 C20 -6.4050 -1.7605 4.0586 C.2 1 noname -0.0315 27 C21 -6.1895 -2.2958 5.3591 C.2 1 noname 0.0173 28 N6 -7.2430 -2.6430 6.1109 N.3 1 noname -0.1209 29 H1 5.0703 0.8186 5.6379 H 1 noname 0.0397 30 H2 2.9341 -3.0071 4.7650 H 1 noname 0.0449 31 H3 1.8398 -2.2586 6.1091 H 1 noname 0.0449 32 H4 2.3391 0.7419 6.0184 H 1 noname 0.0449 33 H5 3.0916 0.9706 4.3021 H 1 noname 0.0449 34 H6 7.4238 0.3325 6.1609 H 1 noname 0.0274 35 H7 6.8997 -1.4785 6.2614 H 1 noname 0.0274 36 H8 5.3342 -1.2183 3.4349 H 1 noname 0.0274 37 H9 5.8387 0.5959 3.2992 H 1 noname 0.0274 38 H10 1.3529 -2.7415 3.2339 H 1 noname 0.0448 39 H11 0.1709 -2.3531 4.6539 H 1 noname 0.0448 40 H12 0.3227 0.2909 5.1761 H 1 noname 0.0448 41 H13 0.9742 1.2182 3.6661 H 1 noname 0.0448 42 H14 7.9829 0.0534 3.9388 H 1 noname 0.0267 43 H15 7.4855 -1.7646 4.0470 H 1 noname 0.0267 44 H16 2.2457 0.3463 -0.5094 H 1 noname 0.1062 45 H17 -3.0344 -0.2256 0.6751 H 1 noname 0.0296 46 H18 -2.4086 0.6534 -0.7405 H 1 noname 0.0296 47 H19 -2.4402 -1.1262 -0.7405 H 1 noname 0.0296 48 H20 -2.7881 -2.3036 5.6400 H 1 noname 0.0853 49 H21 -5.3430 -1.0055 2.3293 H 1 noname 0.0637 50 H22 -7.4049 -1.6213 3.6476 H 1 noname 0.0656 51 H23 -7.9138 -1.9432 6.3943 H 1 noname 0.1257 52 H24 -7.3661 -3.6046 6.3943 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 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 17 20 3 22 18 21 1 23 18 19 1 24 20 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 16 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 23 48 1 52 24 49 1 53 26 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1