@MOLECULE 111687 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7763 -1.2613 -1.3600 O.3 1 noname -0.3894 2 C1 -1.6214 -2.6690 -1.4643 C.3 1 noname 0.0701 3 C2 -1.0297 -2.9892 -0.0654 C.3 1 noname -0.0123 4 C3 -0.6583 -2.8604 -2.7063 C.3 1 noname -0.0105 5 C4 -3.0664 -3.2794 -1.5591 C.3 1 noname -0.0105 6 C5 0.0794 -1.9610 0.3711 C.3 1 noname -0.0477 7 C6 -0.7083 -4.5155 0.1381 C.3 1 noname -0.0477 8 C7 -1.0992 -3.9177 -3.7704 C.3 1 noname 0.0073 9 C8 -3.1545 -4.5133 -2.4986 C.3 1 noname 0.0073 10 C9 1.2358 -2.5626 1.2270 C.3 1 noname -0.0529 11 C10 0.7884 -4.8521 -0.0806 C.3 1 noname -0.0529 12 N1 -2.5250 -4.1354 -3.7332 N.3 1 noname -0.0899 13 C11 1.7702 -3.9460 0.7286 C.3 1 noname -0.0533 14 C12 -3.3375 -3.8826 -4.7920 C.2 1 noname 0.0559 15 N2 -4.0306 -2.6979 -4.7783 N.2 1 noname -0.2414 16 C13 -3.5327 -4.8467 -5.8222 C.2 1 noname 0.0211 17 C14 -4.9631 -2.3933 -5.7213 C.2 1 noname 0.0406 18 C15 -2.8721 -5.9699 -5.8756 C.1 1 noname -0.0116 19 C16 -4.5127 -4.5137 -6.7863 C.2 1 noname 0.0305 20 N3 -5.1802 -3.3230 -6.6966 N.2 1 noname -0.2628 21 C17 -2.2544 -6.9869 -5.9107 C.1 1 noname -0.0264 22 C18 -4.8112 -5.4391 -7.8754 C.3 1 noname 0.0410 23 C19 -1.5910 -8.0768 -5.9477 C.2 1 noname -0.0258 24 C20 -0.5101 -8.2777 -5.0417 C.2 1 noname 0.0130 25 C21 -1.9418 -9.0862 -6.9007 C.2 1 noname -0.0243 26 N4 0.1731 -9.4709 -5.1229 N.2 1 noname -0.2633 27 C22 -1.2145 -10.3147 -6.9614 C.2 1 noname -0.0315 28 C23 -0.1425 -10.4698 -6.0358 C.2 1 noname 0.0173 29 N5 0.5755 -11.6012 -6.0459 N.3 1 noname -0.1209 30 H1 -1.8039 -1.0102 -0.4338 H 1 noname 0.2108 31 H2 -1.8283 -2.8199 0.6569 H 1 noname 0.0332 32 H3 -0.6693 -1.9067 -3.2340 H 1 noname 0.0309 33 H4 0.2751 -3.2452 -2.2954 H 1 noname 0.0309 34 H5 -3.3050 -3.6499 -0.5621 H 1 noname 0.0309 35 H6 -3.6898 -2.5128 -2.0193 H 1 noname 0.0309 36 H7 0.5490 -1.6220 -0.5523 H 1 noname 0.0270 37 H8 -0.4207 -1.2448 1.0230 H 1 noname 0.0270 38 H9 -0.9106 -4.7338 1.1866 H 1 noname 0.0270 39 H10 -1.2488 -5.0490 -0.6438 H 1 noname 0.0270 40 H11 -0.9051 -3.4982 -4.7575 H 1 noname 0.0436 41 H12 -0.6617 -4.8758 -3.4897 H 1 noname 0.0436 42 H13 -2.5438 -5.3135 -2.0805 H 1 noname 0.0436 43 H14 -4.2024 -4.6952 -2.7369 H 1 noname 0.0436 44 H15 2.0698 -1.8688 1.1207 H 1 noname 0.0267 45 H16 0.8048 -2.7500 2.2105 H 1 noname 0.0267 46 H17 0.9225 -5.8612 0.3091 H 1 noname 0.0267 47 H18 0.9859 -4.6432 -1.1320 H 1 noname 0.0267 48 H19 2.5714 -3.7049 0.0300 H 1 noname 0.0266 49 H20 1.9893 -4.5084 1.6362 H 1 noname 0.0266 50 H21 -5.5097 -1.4506 -5.6967 H 1 noname 0.1062 51 H22 -4.7133 -6.4643 -7.5182 H 1 noname 0.0296 52 H23 -5.8299 -5.2720 -8.2252 H 1 noname 0.0296 53 H24 -4.1133 -5.2720 -8.6958 H 1 noname 0.0296 54 H25 -0.2121 -7.5344 -4.3022 H 1 noname 0.0853 55 H26 -2.7715 -8.9177 -7.5873 H 1 noname 0.0637 56 H27 -1.4654 -11.0957 -7.6792 H 1 noname 0.0656 57 H28 0.1075 -12.4962 -6.0497 H 1 noname 0.1257 58 H29 1.5846 -11.5589 -6.0497 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 10 13 1 14 11 13 1 15 12 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 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 1 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 13 49 1 53 17 50 1 54 22 51 1 55 22 52 1 56 22 53 1 57 24 54 1 58 25 55 1 59 27 56 1 60 29 57 1 61 29 58 1 @SUBSTRUCTURE 1 noname 1