@MOLECULE 70412641 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7181 -2.6646 0.1671 O.3 1 noname -0.3793 2 N1 0.7058 -4.1334 -0.3898 N.3 1 noname -0.2967 3 N2 1.1995 -0.8365 1.6551 N.3 1 noname -0.1314 4 C1 0.5025 -3.3523 0.8981 C.3 1 noname 0.0462 5 C2 2.0677 -4.3677 -0.9059 C.3 1 noname -0.0013 6 C3 0.2257 -5.5311 -0.4706 C.3 1 noname -0.0013 7 C4 1.8110 -5.1500 -2.2016 C.3 1 noname -0.0392 8 C5 0.5868 -6.0031 -1.8760 C.3 1 noname -0.0392 9 C6 1.0846 -1.8934 0.6723 C.3 1 noname 0.0213 10 C7 -1.0242 -3.3032 1.2287 C.3 1 noname 0.0635 11 C8 0.2331 -0.8730 2.7395 C.3 1 noname 0.0282 12 C9 2.0571 0.2524 1.4308 C.2 1 noname -0.0343 13 C10 -3.1052 -2.6200 0.4675 C.3 1 noname 0.0491 14 C11 -3.8529 -1.9318 -0.6763 C.3 1 noname -0.0235 15 C12 0.2510 -0.0787 3.9618 C.2 1 noname -0.0485 16 C13 3.4644 0.1603 1.7599 C.2 1 noname -0.0677 17 C14 1.5103 1.5183 0.9883 C.2 1 noname -0.0677 18 C15 -5.3475 -1.8838 -0.3527 C.3 1 noname -0.0606 19 C16 -3.3222 -0.5071 -0.8483 C.3 1 noname -0.0606 20 C17 -1.0313 0.3411 4.4471 C.2 1 noname -0.0530 21 C18 1.4735 0.2245 4.6449 C.2 1 noname -0.0530 22 C19 4.2748 1.3478 1.7294 C.2 1 noname -0.0649 23 C20 2.3062 2.7126 0.9611 C.2 1 noname -0.0649 24 C21 3.6720 2.5887 1.3521 C.2 1 noname -0.0916 25 C22 -1.0789 1.1567 5.6272 C.2 1 noname -0.0594 26 C23 1.4260 1.0465 5.8161 C.2 1 noname -0.0594 27 C24 0.1493 1.5025 6.2771 C.2 1 noname -0.0613 28 H1 0.9975 -3.8380 1.7534 H 1 noname 0.0504 29 H2 2.5350 -3.4123 -1.1448 H 1 noname 0.0430 30 H3 2.6349 -4.9571 -0.1855 H 1 noname 0.0430 31 H4 -0.8571 -5.5510 -0.3477 H 1 noname 0.0430 32 H5 0.7420 -6.1256 0.2831 H 1 noname 0.0430 33 H6 1.5658 -4.4540 -3.0038 H 1 noname 0.0280 34 H7 2.6698 -5.7401 -2.5214 H 1 noname 0.0280 35 H8 -0.2226 -5.7540 -2.5621 H 1 noname 0.0280 36 H9 0.7913 -7.0737 -1.8601 H 1 noname 0.0280 37 H10 0.6886 -1.4840 -0.2570 H 1 noname 0.0452 38 H11 2.1302 -2.0506 0.4075 H 1 noname 0.0452 39 H12 -1.4022 -4.3182 1.3512 H 1 noname 0.0583 40 H13 -1.1782 -2.7443 2.1517 H 1 noname 0.0583 41 H14 -0.7758 -0.8823 2.3269 H 1 noname 0.0485 42 H15 0.3797 -1.8990 3.0770 H 1 noname 0.0485 43 H16 -3.4833 -3.6349 0.5900 H 1 noname 0.0569 44 H17 -3.2593 -2.0610 1.3905 H 1 noname 0.0569 45 H18 -3.6988 -2.4908 -1.5993 H 1 noname 0.0320 46 H19 3.8768 -0.7382 2.0108 H 1 noname 0.0639 47 H20 0.5363 1.5623 0.6887 H 1 noname 0.0639 48 H21 -5.8801 -1.3935 -1.1675 H 1 noname 0.0234 49 H22 -5.7255 -2.8988 -0.2302 H 1 noname 0.0234 50 H23 -5.5016 -1.3248 0.5703 H 1 noname 0.0234 51 H24 -3.8549 -0.0169 -1.6632 H 1 noname 0.0234 52 H25 -3.4763 0.0518 0.0747 H 1 noname 0.0234 53 H26 -2.2575 -0.5414 -1.0789 H 1 noname 0.0234 54 H27 -1.8879 0.0671 3.9659 H 1 noname 0.0626 55 H28 2.3628 -0.1393 4.3025 H 1 noname 0.0626 56 H29 5.2643 1.3058 1.9731 H 1 noname 0.0623 57 H30 1.9127 3.6091 0.6751 H 1 noname 0.0623 58 H31 4.2494 3.4295 1.3634 H 1 noname 0.0622 59 H32 -1.9717 1.4841 5.9963 H 1 noname 0.0622 60 H33 2.2812 1.3013 6.3103 H 1 noname 0.0622 61 H34 0.1132 2.0991 7.1037 H 1 noname 0.0622 @BOND 1 1 10 1 2 1 13 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 9 1 7 3 11 1 8 3 12 1 9 4 9 1 10 4 10 1 11 4 28 1 12 5 7 1 13 5 29 1 14 5 30 1 15 6 8 1 16 6 31 1 17 6 32 1 18 7 8 1 19 7 33 1 20 7 34 1 21 8 35 1 22 8 36 1 23 9 37 1 24 9 38 1 25 10 39 1 26 10 40 1 27 11 15 1 28 11 41 1 29 11 42 1 30 12 16 2 31 12 17 1 32 13 14 1 33 13 43 1 34 13 44 1 35 14 18 1 36 14 19 1 37 14 45 1 38 15 20 2 39 15 21 1 40 16 22 1 41 16 46 1 42 17 23 2 43 17 47 1 44 18 48 1 45 18 49 1 46 18 50 1 47 19 51 1 48 19 52 1 49 19 53 1 50 20 25 1 51 20 54 1 52 21 26 2 53 21 55 1 54 22 24 2 55 22 56 1 56 23 24 1 57 23 57 1 58 24 58 1 59 25 27 2 60 25 59 1 61 26 27 1 62 26 60 1 63 27 61 1 @SUBSTRUCTURE 1 noname 1