@MOLECULE 142044 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 5.5798 -2.3031 -6.8444 O.2 1 noname -0.2904 2 C1 5.0176 -1.2210 -6.5695 C.2 1 noname 0.0496 3 N1 4.2614 -1.1199 -5.4678 N.3 1 noname -0.0639 4 C2 5.1848 -0.0674 -7.4486 C.3 1 noname 0.0677 5 C3 3.5922 0.1875 -5.1511 C.3 1 noname 0.0191 6 C4 4.0995 -2.3134 -4.5752 C.3 1 noname 0.0191 7 N2 6.6021 0.2818 -7.5302 N.3 1 noname -0.3229 8 C5 3.2215 0.4109 -3.6482 C.3 1 noname 0.0179 9 C6 3.1163 -2.1038 -3.3885 C.3 1 noname 0.0179 10 N3 3.3290 -0.7851 -2.8352 N.3 1 noname -0.0855 11 C7 3.8481 -0.7478 -1.5822 C.2 1 noname 0.0723 12 N4 5.1657 -1.0756 -1.5183 N.2 1 noname -0.2053 13 C8 3.1126 -0.5146 -0.3863 C.2 1 noname 0.0292 14 C9 5.8315 -1.2319 -0.3681 C.2 1 noname 0.0669 15 N5 3.8000 -0.6561 0.7904 N.2 1 noname -0.2210 16 N6 7.1295 -1.5989 -0.3648 N.2 1 noname -0.1964 17 C10 5.1231 -1.0087 0.8491 C.2 1 noname 0.0165 18 C11 7.8099 -1.7540 0.8129 C.2 1 noname 0.0331 19 C12 5.8077 -1.1534 2.0689 C.2 1 noname 0.0064 20 C13 9.1695 -2.1457 0.7582 C.2 1 noname -0.0094 21 C14 7.1549 -1.5326 2.0553 C.2 1 noname -0.0007 22 C15 9.6192 -2.9740 -0.3333 C.2 1 noname 0.0242 23 C16 10.0807 -1.7104 1.7951 C.2 1 noname -0.0125 24 C17 10.9830 -3.3330 -0.3225 C.2 1 noname 0.0476 25 C18 11.4462 -2.0904 1.7913 C.2 1 noname 0.0064 26 N7 11.6896 -4.0752 -1.1763 N.2 1 noname -0.2002 27 C19 11.8499 -2.9023 0.7053 C.2 1 noname 0.0336 28 C20 12.9527 -4.1213 -0.7218 C.2 1 noname 0.1319 29 O2 13.0713 -3.4111 0.4263 O.3 1 noname -0.3533 30 N8 13.9558 -4.7780 -1.3203 N.3 1 noname -0.0643 31 H1 4.8807 -0.3857 -8.4458 H 1 noname 0.0522 32 H2 4.6810 0.7705 -6.9667 H 1 noname 0.0522 33 H3 4.3365 0.9448 -5.3972 H 1 noname 0.0449 34 H4 2.6488 0.1532 -5.6960 H 1 noname 0.0449 35 H5 3.6569 -3.0813 -5.2096 H 1 noname 0.0449 36 H6 5.0841 -2.4710 -4.1348 H 1 noname 0.0449 37 H7 7.3009 -0.4469 -7.5584 H 1 noname 0.1188 38 H8 6.8824 1.2517 -7.5584 H 1 noname 0.1188 39 H9 3.9636 1.0906 -3.2295 H 1 noname 0.0448 40 H10 2.1632 0.6693 -3.6111 H 1 noname 0.0448 41 H11 2.1013 -2.0962 -3.7859 H 1 noname 0.0448 42 H12 3.3862 -2.8024 -2.5965 H 1 noname 0.0448 43 H13 2.0586 -0.2370 -0.3722 H 1 noname 0.0873 44 H14 5.2989 -0.9735 3.0159 H 1 noname 0.0647 45 H15 7.6866 -1.6537 2.9992 H 1 noname 0.0646 46 H16 8.9580 -3.3134 -1.1306 H 1 noname 0.0653 47 H17 9.7265 -1.0747 2.6066 H 1 noname 0.0630 48 H18 12.1400 -1.7789 2.5721 H 1 noname 0.0651 49 H19 13.8548 -5.7573 -1.5458 H 1 noname 0.1278 50 H20 14.8130 -4.2937 -1.5458 H 1 noname 0.1278 @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 5 8 1 8 6 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 1 22 18 21 2 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 2 28 24 26 1 29 24 27 2 30 25 27 1 31 26 28 2 32 27 29 1 33 28 30 1 34 28 29 1 35 4 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 6 35 1 40 6 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 13 43 1 48 19 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 30 49 1 54 30 50 1 @SUBSTRUCTURE 1 noname 1