@MOLECULE 86278152 56 55 1 SMALL USER_CHARGES @ATOM 1 N1 10.0957 -1.4334 -3.5920 N.3 1 noname -0.3304 2 C1 4.1540 -1.1241 -1.6914 C.3 1 noname -0.0533 3 C2 3.3414 -0.2854 -0.7104 C.3 1 noname -0.0530 4 C3 5.6144 -0.6521 -1.6703 C.3 1 noname -0.0532 5 C4 -1.5250 3.8763 -3.7116 C.3 1 noname -0.0533 6 C5 -1.0735 3.6020 -2.2810 C.3 1 noname -0.0530 7 C6 1.8945 -0.7854 -0.7315 C.3 1 noname -0.0498 8 C7 6.4300 -1.5024 -2.6529 C.3 1 noname -0.0521 9 C8 -1.1712 5.3227 -4.0843 C.3 1 noname -0.0533 10 C9 -1.4539 2.1629 -1.9227 C.3 1 noname -0.0498 11 C10 1.1167 0.0326 0.3048 C.3 1 noname -0.0350 12 C11 -1.6335 5.5964 -5.5218 C.3 1 noname -0.0535 13 C12 -1.0440 1.9351 -0.4639 C.3 1 noname -0.0350 14 C13 7.8957 -1.0449 -2.6443 C.3 1 noname -0.0409 15 C14 -1.2892 7.0426 -5.9148 C.3 1 noname -0.0561 16 C15 -0.3044 -0.3172 0.2574 C.2 1 noname -0.0885 17 C16 -1.2768 0.5390 -0.0885 C.2 1 noname -0.0885 18 C17 8.7143 -1.8871 -3.6202 C.3 1 noname -0.0076 19 C18 -1.7404 7.3427 -7.3467 C.3 1 noname -0.0654 20 H1 3.7337 -1.0068 -2.6962 H 1 noname 0.0266 21 H2 4.0913 -2.1745 -1.3916 H 1 noname 0.0266 22 H3 3.3915 0.7715 -1.0059 H 1 noname 0.0267 23 H4 3.7437 -0.3855 0.3031 H 1 noname 0.0267 24 H5 5.6511 0.4047 -1.9598 H 1 noname 0.0266 25 H6 6.0081 -0.7626 -0.6532 H 1 noname 0.0266 26 H7 -2.6065 3.7230 -3.7744 H 1 noname 0.0266 27 H8 -1.0188 3.1778 -4.3869 H 1 noname 0.0266 28 H9 -1.5661 4.2898 -1.5858 H 1 noname 0.0267 29 H10 0.0131 3.7462 -2.2077 H 1 noname 0.0267 30 H11 1.4527 -0.6266 -1.7274 H 1 noname 0.0270 31 H12 1.8234 -1.8260 -0.4381 H 1 noname 0.0270 32 H13 -1.6743 6.0019 -3.3862 H 1 noname 0.0266 33 H14 -0.0862 5.4565 -4.0009 H 1 noname 0.0266 34 H15 6.0060 -1.3864 -3.6570 H 1 noname 0.0267 35 H16 6.3628 -2.5539 -2.3503 H 1 noname 0.0267 36 H17 -2.5235 2.0015 -1.9846 H 1 noname 0.0270 37 H18 -0.9115 1.4551 -2.5685 H 1 noname 0.0270 38 H19 1.3767 1.0459 0.0785 H 1 noname 0.0309 39 H20 1.4592 -0.0887 1.3421 H 1 noname 0.0309 40 H21 -2.7173 5.4373 -5.5773 H 1 noname 0.0266 41 H22 -1.1274 4.8916 -6.1927 H 1 noname 0.0266 42 H23 -1.5621 2.5716 0.2672 H 1 noname 0.0309 43 H24 -0.0345 2.2885 -0.4236 H 1 noname 0.0309 44 H25 7.9506 0.0041 -2.9351 H 1 noname 0.0279 45 H26 8.3284 -1.1411 -1.6485 H 1 noname 0.0279 46 H27 -1.7790 7.7323 -5.2274 H 1 noname 0.0264 47 H28 -0.2099 7.1801 -5.8496 H 1 noname 0.0264 48 H29 -0.5598 -1.2528 0.4893 H 1 noname 0.0572 49 H30 -2.2168 0.2062 -0.1002 H 1 noname 0.0572 50 H31 8.3135 -1.7689 -4.6269 H 1 noname 0.0425 51 H32 8.6646 -2.9365 -3.3296 H 1 noname 0.0425 52 H33 -1.4852 8.3717 -7.5999 H 1 noname 0.0230 53 H34 -2.8191 7.2064 -7.4238 H 1 noname 0.0230 54 H35 -1.2382 6.6637 -8.0358 H 1 noname 0.0230 55 H36 10.6512 -1.9922 -4.2429 H 1 noname 0.1184 56 H37 10.1369 -0.4498 -3.8664 H 1 noname 0.1184 @BOND 1 1 18 1 2 1 55 1 3 1 56 1 4 2 3 1 5 2 4 1 6 2 20 1 7 2 21 1 8 3 7 1 9 3 22 1 10 3 23 1 11 4 8 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 9 1 16 5 26 1 17 5 27 1 18 6 10 1 19 6 28 1 20 6 29 1 21 7 11 1 22 7 30 1 23 7 31 1 24 8 14 1 25 8 34 1 26 8 35 1 27 9 12 1 28 9 32 1 29 9 33 1 30 10 13 1 31 10 36 1 32 10 37 1 33 11 16 1 34 11 38 1 35 11 39 1 36 12 15 1 37 12 40 1 38 12 41 1 39 13 17 1 40 13 42 1 41 13 43 1 42 14 18 1 43 14 44 1 44 14 45 1 45 15 19 1 46 15 46 1 47 15 47 1 48 16 17 2 49 16 48 1 50 17 49 1 51 18 50 1 52 18 51 1 53 19 52 1 54 19 53 1 55 19 54 1 @SUBSTRUCTURE 1 noname 1