@MOLECULE 111674 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.0468 -0.7180 -1.1528 O.3 1 noname -0.3496 2 C1 -0.7976 -0.1922 -0.2488 C.3 1 noname 0.1705 3 C2 1.8082 0.6813 -1.5549 C.3 1 noname 0.0523 4 O2 -0.7455 1.4880 1.0766 O.3 1 noname -0.3496 5 C3 -0.9573 -1.5037 0.8721 C.3 1 noname 0.0147 6 C4 -1.9972 -0.4052 -1.0678 C.3 1 noname 0.0147 7 C5 1.4164 2.1856 -0.7968 C.3 1 noname -0.0057 8 C6 0.3207 2.5744 0.4693 C.3 1 noname 0.0523 9 C7 0.2499 -1.0421 1.6176 C.3 1 noname 0.0096 10 C8 -0.7859 0.4568 -0.8602 C.3 1 noname 0.0096 11 N1 0.9421 0.0552 0.9203 N.3 1 noname -0.0897 12 C9 2.3051 0.2478 1.4777 C.2 1 noname 0.0563 13 N2 3.3596 0.6686 0.7086 N.2 1 noname -0.2405 14 C10 2.7352 -0.0936 2.8423 C.2 1 noname 0.0227 15 C11 4.6784 0.7181 1.0605 C.2 1 noname 0.0409 16 C12 1.9727 -0.4205 3.8340 C.1 1 noname -0.0112 17 C13 4.0995 -0.1228 3.2031 C.2 1 noname 0.0318 18 N3 5.0289 0.2824 2.3026 N.2 1 noname -0.2612 19 C14 1.1332 -0.7450 4.6211 C.1 1 noname -0.0264 20 C15 4.5046 -0.5829 4.5281 C.3 1 noname 0.0469 21 C16 0.1278 -1.0922 5.3492 C.2 1 noname -0.0258 22 C17 5.4267 -1.7957 4.3870 C.3 1 noname -0.0597 23 C18 -0.7275 -0.0936 5.8973 C.2 1 noname 0.0130 24 C19 -0.0860 -2.4689 5.6953 C.2 1 noname -0.0243 25 N4 -1.6784 -0.5165 6.7966 N.2 1 noname -0.2633 26 C20 -1.0837 -2.8760 6.6312 C.2 1 noname -0.0315 27 C21 -1.8686 -1.8316 7.1775 C.2 1 noname 0.0173 28 N5 -2.8139 -2.1239 8.0812 N.3 1 noname -0.1209 29 H1 2.8434 0.4822 -1.2778 H 1 noname 0.0568 30 H2 1.5399 0.8106 -2.6034 H 1 noname 0.0568 31 H3 -1.8315 -1.3918 1.5135 H 1 noname 0.0335 32 H4 -0.7395 -2.4670 0.4109 H 1 noname 0.0335 33 H5 -1.9661 -1.1679 -1.8459 H 1 noname 0.0335 34 H6 -2.9562 -0.0562 -0.6848 H 1 noname 0.0335 35 H7 2.3715 2.4737 -0.3575 H 1 noname 0.0313 36 H8 1.0042 2.7578 -1.6280 H 1 noname 0.0313 37 H9 -0.3298 3.3440 0.0536 H 1 noname 0.0568 38 H10 0.9512 2.8000 1.3293 H 1 noname 0.0568 39 H11 -0.1088 -0.6221 2.5573 H 1 noname 0.0437 40 H12 0.9472 -1.8799 1.6261 H 1 noname 0.0437 41 H13 -0.4321 0.2441 -1.8690 H 1 noname 0.0437 42 H14 -1.4102 1.3309 -0.6746 H 1 noname 0.0437 43 H15 5.4313 1.0954 0.3684 H 1 noname 0.1062 44 H16 5.0909 0.2278 4.9608 H 1 noname 0.0329 45 H17 3.5921 -0.9187 5.0208 H 1 noname 0.0329 46 H18 5.7031 -2.1591 5.3768 H 1 noname 0.0234 47 H19 4.9085 -2.5846 3.8418 H 1 noname 0.0234 48 H20 6.3255 -1.5073 3.8418 H 1 noname 0.0234 49 H21 -0.6565 0.9624 5.6365 H 1 noname 0.0853 50 H22 0.5334 -3.2351 5.2291 H 1 noname 0.0637 51 H23 -1.2365 -3.9183 6.9109 H 1 noname 0.0656 52 H24 -3.4284 -1.3983 8.4218 H 1 noname 0.1257 53 H25 -2.9118 -3.0697 8.4218 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 8 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 2 19 15 18 2 20 16 19 3 21 17 20 1 22 17 18 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 15 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 26 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1