@MOLECULE 142747 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.7223 -3.0119 -7.0780 O.2 1 noname -0.2881 2 C1 4.9804 -1.8870 -6.5979 C.2 1 noname 0.0528 3 N1 4.2689 -1.4212 -5.5623 N.3 1 noname -0.0618 4 C2 6.0571 -1.0806 -7.1655 C.3 1 noname 0.0905 5 C3 4.0709 0.0605 -5.4115 C.3 1 noname 0.0191 6 C4 3.6859 -2.3886 -4.5766 C.3 1 noname 0.0191 7 N2 6.0156 0.3768 -7.2740 N.3 1 noname -0.3178 8 C5 6.7034 -1.8379 -8.3273 C.3 1 noname -0.0243 9 C6 7.3931 -1.7979 -6.9621 C.3 1 noname -0.0243 10 C7 3.7508 0.5561 -3.9631 C.3 1 noname 0.0179 11 C8 2.7947 -1.7365 -3.4813 C.3 1 noname 0.0179 12 N3 3.4228 -0.5119 -3.0385 N.3 1 noname -0.0855 13 C9 3.8848 -0.5136 -1.7628 C.2 1 noname 0.0723 14 N4 5.0117 -1.2521 -1.5826 N.2 1 noname -0.2053 15 C10 3.2344 0.0792 -0.6443 C.2 1 noname 0.0292 16 C11 5.5495 -1.4951 -0.3816 C.2 1 noname 0.0669 17 N5 3.7968 -0.1544 0.5831 N.2 1 noname -0.2210 18 N6 6.6467 -2.2703 -0.2593 N.2 1 noname -0.1964 19 C12 4.9207 -0.9184 0.7607 C.2 1 noname 0.0165 20 C13 7.1978 -2.5141 0.9698 C.2 1 noname 0.0331 21 C14 5.4779 -1.1493 2.0311 C.2 1 noname 0.0064 22 C15 8.3463 -3.3393 1.0408 C.2 1 noname -0.0094 23 C16 6.6177 -1.9541 2.1409 C.2 1 noname -0.0007 24 C17 8.5237 -4.3832 0.0618 C.2 1 noname 0.0242 25 C18 9.3182 -3.1221 2.0911 C.2 1 noname -0.0125 26 C19 9.6851 -5.1720 0.1952 C.2 1 noname 0.0476 27 C20 10.4746 -3.9327 2.2120 C.2 1 noname 0.0064 28 N7 10.1259 -6.1949 -0.5387 N.2 1 noname -0.2002 29 C21 10.6141 -4.9453 1.2338 C.2 1 noname 0.0336 30 C22 11.2845 -6.6089 0.0002 C.2 1 noname 0.1319 31 O2 11.6001 -5.8585 1.0836 O.3 1 noname -0.3533 32 N8 12.0251 -7.6227 -0.4682 N.3 1 noname -0.0643 33 H1 5.0345 0.4957 -5.6766 H 1 noname 0.0449 34 H2 3.1887 0.2831 -6.0118 H 1 noname 0.0449 35 H3 3.0300 -3.0296 -5.1656 H 1 noname 0.0449 36 H4 4.5452 -2.8160 -4.0598 H 1 noname 0.0449 37 H5 6.8756 0.9051 -7.3114 H 1 noname 0.1194 38 H6 5.1269 0.8553 -7.3114 H 1 noname 0.1194 39 H7 6.2347 -2.7858 -8.5917 H 1 noname 0.0291 40 H8 7.1542 -1.2179 -9.1022 H 1 noname 0.0291 41 H9 8.2695 -1.1532 -6.8948 H 1 noname 0.0291 42 H10 7.3500 -2.7211 -6.3843 H 1 noname 0.0291 43 H11 4.6654 0.9915 -3.5606 H 1 noname 0.0448 44 H12 2.8413 1.1543 -4.0195 H 1 noname 0.0448 45 H13 1.8548 -1.4349 -3.9436 H 1 noname 0.0448 46 H14 2.7882 -2.3949 -2.6126 H 1 noname 0.0448 47 H15 2.3362 0.6913 -0.7251 H 1 noname 0.0873 48 H16 5.0305 -0.7088 2.9220 H 1 noname 0.0647 49 H17 7.0476 -2.1420 3.1248 H 1 noname 0.0646 50 H18 7.8118 -4.5677 -0.7427 H 1 noname 0.0653 51 H19 9.1744 -2.3207 2.8158 H 1 noname 0.0630 52 H20 11.2083 -3.7868 3.0048 H 1 noname 0.0651 53 H21 11.5979 -8.5207 -0.6448 H 1 noname 0.1278 54 H22 13.0105 -7.4888 -0.6448 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 8 9 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 1 25 20 23 2 26 21 23 1 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 1 32 26 29 2 33 27 29 1 34 28 30 2 35 29 31 1 36 30 32 1 37 30 31 1 38 5 33 1 39 5 34 1 40 6 35 1 41 6 36 1 42 7 37 1 43 7 38 1 44 8 39 1 45 8 40 1 46 9 41 1 47 9 42 1 48 10 43 1 49 10 44 1 50 11 45 1 51 11 46 1 52 15 47 1 53 21 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 27 52 1 58 32 53 1 59 32 54 1 @SUBSTRUCTURE 1 noname 1