@MOLECULE 90478376 56 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.1408 -1.3823 -0.2570 O.2 1 noname -0.2898 2 O2 0.5779 -1.0224 -2.5241 O.3 1 noname -0.2138 3 O3 2.4313 -0.9306 3.7900 O.2 1 noname -0.2902 4 O4 1.3925 -1.7655 -4.4880 O.2 1 noname -0.2493 5 O5 -0.5697 -4.4100 0.2625 O.3 1 noname -0.2184 6 O6 0.3619 -2.3600 0.2154 O.2 1 noname -0.2553 7 N1 2.8841 -2.6272 -1.6068 N.3 1 noname -0.0653 8 N2 2.3894 -2.0356 1.8785 N.3 1 noname -0.0662 9 N3 5.0234 -3.3636 3.0439 N.3 1 noname -0.3203 10 N4 8.2985 2.2736 2.7293 N.3 1 noname -0.3304 11 C1 3.8855 -2.2202 -3.6862 C.3 1 noname -0.0190 12 C2 2.9744 -1.7040 -2.6688 C.3 1 noname 0.1025 13 C3 5.2712 -2.4279 -3.0718 C.3 1 noname -0.0515 14 C4 2.8268 -2.9856 0.8819 C.3 1 noname 0.0970 15 C5 3.9835 -1.2185 -4.8385 C.3 1 noname -0.0605 16 C6 4.2118 -2.3484 3.7156 C.3 1 noname 0.0789 17 C7 5.1138 -1.2092 4.1946 C.3 1 noname -0.0294 18 C8 3.2426 -2.2583 -0.3608 C.2 1 noname 0.0499 19 C9 5.8242 -0.5817 2.9936 C.3 1 noname -0.0501 20 C10 2.9983 -1.7835 3.0797 C.2 1 noname 0.0491 21 C11 1.7914 -4.1347 0.7865 C.3 1 noname 0.0577 22 C12 1.5887 -1.4964 -3.2832 C.2 1 noname 0.1441 23 C13 6.2260 -2.9688 -4.1379 C.3 1 noname -0.0650 24 C14 6.7262 0.5575 3.4726 C.3 1 noname -0.0408 25 C15 7.4365 1.1851 2.2715 C.3 1 noname -0.0076 26 C16 0.4917 -3.5884 0.4068 C.2 1 noname 0.1358 27 H1 3.5087 -3.1712 -4.0625 H 1 noname 0.0321 28 H2 3.3513 -0.7530 -2.2924 H 1 noname 0.0581 29 H3 5.2014 -3.1415 -2.2508 H 1 noname 0.0267 30 H4 5.6481 -1.4769 -2.6954 H 1 noname 0.0267 31 H5 3.7389 -3.5030 1.1454 H 1 noname 0.0571 32 H6 2.5641 -3.5277 -1.7729 H 1 noname 0.1319 33 H7 3.8688 -2.7682 4.6612 H 1 noname 0.0559 34 H8 4.6637 -1.6039 -5.5981 H 1 noname 0.0234 35 H9 2.9963 -1.0705 -5.2762 H 1 noname 0.0234 36 H10 4.3603 -0.2675 -4.4622 H 1 noname 0.0234 37 H11 4.5092 -0.4528 4.6951 H 1 noname 0.0287 38 H12 5.8551 -1.6010 4.8911 H 1 noname 0.0287 39 H13 5.0829 -0.1898 2.2971 H 1 noname 0.0268 40 H14 6.4288 -1.3380 2.4932 H 1 noname 0.0268 41 H15 1.5902 -1.5091 1.6802 H 1 noname 0.1319 42 H16 1.7086 -4.6304 1.7538 H 1 noname 0.0394 43 H17 2.1161 -4.8550 0.0357 H 1 noname 0.0394 44 H18 7.2132 -3.1168 -3.7002 H 1 noname 0.0230 45 H19 5.8492 -3.9199 -4.5143 H 1 noname 0.0230 46 H20 6.2958 -2.2552 -4.9589 H 1 noname 0.0230 47 H21 6.1215 1.3139 3.9730 H 1 noname 0.0279 48 H22 7.4675 0.1657 4.1691 H 1 noname 0.0279 49 H23 6.6953 1.5769 1.5750 H 1 noname 0.0425 50 H24 8.0412 0.4287 1.7711 H 1 noname 0.0425 51 H25 4.4209 -4.1246 2.7240 H 1 noname 0.1191 52 H26 5.4979 -2.9444 2.2416 H 1 noname 0.1191 53 H27 -0.3464 -1.2810 -2.7220 H 1 noname 0.2213 54 H28 8.7729 2.6928 1.9270 H 1 noname 0.1184 55 H29 7.7315 2.9828 3.1985 H 1 noname 0.1184 56 H30 -1.2797 -4.1859 -0.3748 H 1 noname 0.2213 @BOND 1 1 18 2 2 2 22 1 3 2 53 1 4 3 20 2 5 4 22 2 6 5 26 1 7 5 56 1 8 6 26 2 9 12 7 1 10 7 18 1 11 7 32 1 12 14 8 1 13 8 20 1 14 8 41 1 15 16 9 1 16 9 51 1 17 9 52 1 18 10 25 1 19 10 54 1 20 10 55 1 21 11 12 1 22 11 13 1 23 11 15 1 24 11 27 1 25 12 22 1 26 12 28 1 27 13 23 1 28 13 29 1 29 13 30 1 30 14 18 1 31 14 21 1 32 14 31 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 16 33 1 39 17 19 1 40 17 37 1 41 17 38 1 42 19 24 1 43 19 39 1 44 19 40 1 45 21 26 1 46 21 42 1 47 21 43 1 48 23 44 1 49 23 45 1 50 23 46 1 51 24 25 1 52 24 47 1 53 24 48 1 54 25 49 1 55 25 50 1 @SUBSTRUCTURE 1 noname 1