@MOLECULE 142736 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 5.5798 -2.3031 -6.8444 O.2 1 noname -0.2883 2 C1 5.0176 -1.2210 -6.5695 C.2 1 noname 0.0525 3 N1 4.2614 -1.1199 -5.4678 N.3 1 noname -0.0620 4 C2 5.1848 -0.0674 -7.4486 C.3 1 noname 0.0846 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 -0.3182 8 C5 4.6628 -0.4107 -8.8453 C.3 1 noname -0.0388 9 C6 4.3986 1.1193 -6.8878 C.3 1 noname -0.0388 10 C7 3.2215 0.4109 -3.6482 C.3 1 noname 0.0179 11 C8 3.1163 -2.1038 -3.3885 C.3 1 noname 0.0179 12 N3 3.3290 -0.7851 -2.8352 N.3 1 noname -0.0855 13 C9 3.8481 -0.7478 -1.5822 C.2 1 noname 0.0723 14 N4 5.1657 -1.0756 -1.5183 N.2 1 noname -0.2053 15 C10 3.1126 -0.5146 -0.3863 C.2 1 noname 0.0292 16 C11 5.8315 -1.2319 -0.3681 C.2 1 noname 0.0669 17 N5 3.8000 -0.6561 0.7904 N.2 1 noname -0.2210 18 N6 7.1295 -1.5989 -0.3648 N.2 1 noname -0.1964 19 C12 5.1231 -1.0087 0.8491 C.2 1 noname 0.0165 20 C13 7.8099 -1.7540 0.8129 C.2 1 noname 0.0331 21 C14 5.8077 -1.1534 2.0689 C.2 1 noname 0.0064 22 C15 9.1695 -2.1457 0.7582 C.2 1 noname -0.0094 23 C16 7.1549 -1.5326 2.0553 C.2 1 noname -0.0007 24 C17 9.6192 -2.9740 -0.3333 C.2 1 noname 0.0242 25 C18 10.0807 -1.7104 1.7951 C.2 1 noname -0.0125 26 C19 10.9830 -3.3330 -0.3225 C.2 1 noname 0.0476 27 C20 11.4462 -2.0904 1.7913 C.2 1 noname 0.0064 28 N7 11.6896 -4.0752 -1.1763 N.2 1 noname -0.2002 29 C21 11.8499 -2.9023 0.7053 C.2 1 noname 0.0336 30 C22 12.9527 -4.1213 -0.7218 C.2 1 noname 0.1319 31 O2 13.0713 -3.4111 0.4263 O.3 1 noname -0.3533 32 N8 13.9558 -4.7780 -1.3203 N.3 1 noname -0.0643 33 H1 4.3365 0.9448 -5.3972 H 1 noname 0.0449 34 H2 2.6488 0.1532 -5.6960 H 1 noname 0.0449 35 H3 3.6569 -3.0813 -5.2096 H 1 noname 0.0449 36 H4 5.0841 -2.4710 -4.1348 H 1 noname 0.0449 37 H5 7.3009 -0.4469 -7.5584 H 1 noname 0.1194 38 H6 6.8824 1.2517 -7.5584 H 1 noname 0.1194 39 H7 4.6196 -1.4937 -8.9610 H 1 noname 0.0254 40 H8 3.6649 0.0085 -8.9734 H 1 noname 0.0254 41 H9 5.3322 0.0085 -9.5965 H 1 noname 0.0254 42 H10 4.4199 1.0871 -5.7985 H 1 noname 0.0254 43 H11 4.8498 2.0496 -7.2328 H 1 noname 0.0254 44 H12 3.3659 1.0666 -7.2328 H 1 noname 0.0254 45 H13 3.9636 1.0906 -3.2295 H 1 noname 0.0448 46 H14 2.1632 0.6693 -3.6111 H 1 noname 0.0448 47 H15 2.1013 -2.0962 -3.7859 H 1 noname 0.0448 48 H16 3.3862 -2.8024 -2.5965 H 1 noname 0.0448 49 H17 2.0586 -0.2370 -0.3722 H 1 noname 0.0873 50 H18 5.2989 -0.9735 3.0159 H 1 noname 0.0647 51 H19 7.6866 -1.6537 2.9992 H 1 noname 0.0646 52 H20 8.9580 -3.3134 -1.1306 H 1 noname 0.0653 53 H21 9.7265 -1.0747 2.6066 H 1 noname 0.0630 54 H22 12.1400 -1.7789 2.5721 H 1 noname 0.0651 55 H23 13.8548 -5.7573 -1.5458 H 1 noname 0.1278 56 H24 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 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 10 12 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 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 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 29 1 33 28 30 2 34 29 31 1 35 30 32 1 36 30 31 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 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 11 48 1 53 15 49 1 54 21 50 1 55 23 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1