@MOLECULE 72696794 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8450 2.9420 -2.3224 O.3 1 noname -0.3813 2 N1 -2.6867 1.0863 3.0542 N.2 1 noname -0.2293 3 N2 -4.1430 0.0698 1.8713 N.2 1 noname -0.2302 4 N3 -6.0400 0.9549 2.8224 N.3 1 noname -0.1269 5 N4 -3.5093 -3.4607 7.5868 N.2 1 noname -0.2462 6 C1 -1.8500 0.3879 0.7393 C.3 1 noname 0.0245 7 C2 -2.7638 0.1503 2.0145 C.3 1 noname 0.1837 8 C3 -2.5168 0.0122 -0.6424 C.3 1 noname -0.0403 9 C4 -1.1495 1.7985 0.8011 C.3 1 noname -0.0403 10 C5 -0.7102 -0.6547 0.8198 C.3 1 noname 0.0166 11 C6 -2.1786 -1.0707 2.5586 C.2 1 noname -0.0308 12 C7 -1.7884 2.8394 -0.1511 C.3 1 noname -0.0260 13 C8 -1.9289 0.7778 -1.8692 C.3 1 noname -0.0260 14 C9 -1.0022 -1.4938 1.9340 C.2 1 noname -0.0329 15 C10 -1.7823 2.3157 -1.6205 C.3 1 noname 0.0573 16 C11 -2.5849 -1.7094 3.7522 C.2 1 noname -0.0256 17 C12 -0.1377 -2.5187 2.3707 C.2 1 noname -0.0538 18 C13 -3.8393 1.4561 3.4498 C.2 1 noname 0.0407 19 C14 -4.7413 0.8248 2.7103 C.2 1 noname -0.0353 20 C15 -1.7395 -2.7128 4.3254 C.2 1 noname -0.0415 21 C16 -0.5438 -3.1088 3.5983 C.2 1 noname -0.0430 22 C17 -4.1120 2.3851 4.5022 C.3 1 noname -0.0194 23 C18 -2.6578 4.3495 -2.3070 C.3 1 noname 0.0359 24 C19 -2.0701 -3.2697 5.6290 C.2 1 noname -0.0019 25 C20 -1.2382 -4.2455 6.2804 C.2 1 noname -0.0121 26 C21 -3.2494 -2.8879 6.3695 C.2 1 noname -0.0005 27 C22 -1.4813 -4.8519 7.5318 C.2 1 noname 0.0139 28 C23 -2.6836 -4.3966 8.1532 C.2 1 noname 0.0121 29 C24 -0.6953 -5.7300 8.0614 C.1 1 noname -0.0411 30 C25 0.0310 -6.5416 8.5508 C.1 1 noname -0.0818 31 C26 0.8596 -7.4672 9.1091 C.3 1 noname -0.0023 32 H1 -3.5914 0.1863 -0.5864 H 1 noname 0.0275 33 H2 -2.4304 -1.0616 -0.8080 H 1 noname 0.0275 34 H3 -1.1798 2.1747 1.8237 H 1 noname 0.0275 35 H4 -0.1262 1.6509 0.4558 H 1 noname 0.0275 36 H5 -0.6993 -1.2521 -0.0919 H 1 noname 0.0323 37 H6 0.2781 -0.2187 0.9649 H 1 noname 0.0323 38 H7 -2.5622 0.6093 -2.7402 H 1 noname 0.0293 39 H8 -0.9213 0.3911 -2.0221 H 1 noname 0.0293 40 H9 -2.8144 3.0353 0.1606 H 1 noname 0.0293 41 H10 -1.2612 3.7917 -0.0940 H 1 noname 0.0293 42 H11 -0.8438 2.6495 -2.0669 H 1 noname 0.0602 43 H12 -3.4673 -1.4593 4.1986 H 1 noname 0.0633 44 H13 0.6951 -2.8075 1.8573 H 1 noname 0.0625 45 H14 0.0354 -3.8509 3.9910 H 1 noname 0.0629 46 H15 -3.6901 2.0113 5.4351 H 1 noname 0.0296 47 H16 -5.1900 2.5030 4.6125 H 1 noname 0.0296 48 H17 -3.6638 3.3490 4.2612 H 1 noname 0.0296 49 H18 -3.4739 4.8305 -2.8461 H 1 noname 0.0529 50 H19 -2.6451 4.7031 -1.2760 H 1 noname 0.0529 51 H20 -1.7106 4.5953 -2.7871 H 1 noname 0.0529 52 H21 -6.4793 0.3885 2.1689 H 1 noname 0.1258 53 H22 -6.3153 0.6927 3.7148 H 1 noname 0.1258 54 H23 -0.3894 -4.5271 5.7900 H 1 noname 0.0643 55 H24 -3.8890 -2.1919 5.9864 H 1 noname 0.0845 56 H25 -2.9399 -4.7859 9.0605 H 1 noname 0.0852 57 H26 0.2650 -8.2495 9.5809 H 1 noname 0.0365 58 H27 1.4884 -7.9061 8.3345 H 1 noname 0.0365 59 H28 1.4884 -6.9869 9.8587 H 1 noname 0.0365 @BOND 1 1 15 1 2 1 23 1 3 7 2 1 4 2 18 2 5 3 7 1 6 3 19 2 7 4 19 1 8 4 52 1 9 4 53 1 10 5 26 1 11 5 28 2 12 6 7 1 13 6 8 1 14 6 9 1 15 6 10 1 16 7 11 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 12 1 21 9 34 1 22 9 35 1 23 10 14 1 24 10 36 1 25 10 37 1 26 11 14 2 27 11 16 1 28 12 15 1 29 12 40 1 30 12 41 1 31 13 15 1 32 13 38 1 33 13 39 1 34 14 17 1 35 15 42 1 36 16 20 2 37 16 43 1 38 17 21 2 39 17 44 1 40 18 19 1 41 18 22 1 42 20 21 1 43 20 24 1 44 21 45 1 45 22 46 1 46 22 47 1 47 22 48 1 48 23 49 1 49 23 50 1 50 23 51 1 51 24 25 1 52 24 26 2 53 25 27 2 54 25 54 1 55 26 55 1 56 27 28 1 57 27 29 1 58 28 56 1 59 29 30 3 60 30 31 1 61 31 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1