@MOLECULE 115920 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.4645 4.6053 -2.8802 O.2 1 noname -0.2935 2 C1 5.2876 4.6026 -1.6428 C.2 1 noname 0.0233 3 N1 4.3325 5.4375 -0.9215 N.3 1 noname -0.0748 4 C2 6.0038 3.7632 -0.6851 C.2 1 noname 0.0244 5 C3 3.4985 6.0529 -1.9181 C.3 1 noname 0.0158 6 C4 6.2516 2.4356 -1.1258 C.2 1 noname 0.0461 7 C5 6.4189 4.2766 0.5913 C.2 1 noname -0.0024 8 C6 2.6559 7.0971 -1.1767 C.3 1 noname 0.0114 9 O2 5.8331 1.9975 -2.3322 O.3 1 noname -0.2683 10 C7 6.9594 1.5974 -0.2343 C.2 1 noname 0.0105 11 C8 7.1122 3.3984 1.4625 C.2 1 noname -0.0299 12 N2 2.0219 8.0720 -2.0640 N.3 1 noname -0.2974 13 C9 4.5298 1.4471 -2.2099 C.3 1 noname 0.0423 14 C10 7.4071 2.0441 1.0607 C.2 1 noname -0.0059 15 C11 0.8985 8.7599 -1.3566 C.3 1 noname 0.0219 16 C12 3.0206 8.8867 -2.8370 C.3 1 noname 0.0219 17 C13 8.1542 1.1595 1.9564 C.2 1 noname 0.0476 18 C14 0.7169 10.2680 -1.7472 C.3 1 noname 0.0595 19 C15 3.1992 10.3328 -2.2965 C.3 1 noname 0.0595 20 N3 8.5287 1.6726 3.1845 N.2 1 noname -0.2225 21 C16 8.5457 -0.2074 1.6796 C.2 1 noname 0.0404 22 O3 1.9405 11.0210 -2.0416 O.3 1 noname -0.3786 23 C17 9.2278 0.9799 4.1281 C.2 1 noname 0.0454 24 C18 8.2885 -0.8572 0.5810 C.1 1 noname -0.0101 25 C19 9.2695 -0.9150 2.6658 C.2 1 noname 0.0369 26 N4 9.5820 -0.3034 3.8434 N.2 1 noname -0.2312 27 C20 7.9917 -1.3401 -0.4726 C.1 1 noname -0.0269 28 C21 9.6809 -2.2949 2.4245 C.3 1 noname 0.0467 29 C22 7.6313 -1.7749 -1.6368 C.2 1 noname -0.0258 30 C23 9.0614 -3.2050 3.4871 C.3 1 noname -0.0597 31 C24 8.4763 -1.5722 -2.7668 C.2 1 noname 0.0129 32 C25 6.3866 -2.4578 -1.7976 C.2 1 noname -0.0243 33 N5 8.0494 -2.0815 -3.9733 N.2 1 noname -0.2633 34 C26 5.9678 -2.9746 -3.0571 C.2 1 noname -0.0315 35 C27 6.8601 -2.7610 -4.1472 C.2 1 noname 0.0173 36 N6 6.5396 -3.2276 -5.3618 N.3 1 noname -0.1209 37 H1 4.2619 5.5651 0.0780 H 1 noname 0.1313 38 H2 4.1680 6.5718 -2.6041 H 1 noname 0.0446 39 H3 2.8344 5.2728 -2.2903 H 1 noname 0.0446 40 H4 6.2135 5.3044 0.8906 H 1 noname 0.0631 41 H5 1.8295 6.5611 -0.7099 H 1 noname 0.0444 42 H6 3.3438 7.6790 -0.5634 H 1 noname 0.0444 43 H7 7.1661 0.5764 -0.5549 H 1 noname 0.0657 44 H8 7.4187 3.7647 2.4423 H 1 noname 0.0629 45 H9 4.2778 1.3407 -1.1548 H 1 noname 0.0535 46 H10 3.8093 2.1090 -2.6906 H 1 noname 0.0535 47 H11 4.5018 0.4692 -2.6906 H 1 noname 0.0535 48 H12 -0.0001 8.2406 -1.6898 H 1 noname 0.0454 49 H13 1.1797 8.7417 -0.3036 H 1 noname 0.0454 50 H14 3.9756 8.3817 -2.6918 H 1 noname 0.0454 51 H15 2.6001 8.9801 -3.8383 H 1 noname 0.0454 52 H16 0.1690 10.2816 -2.6895 H 1 noname 0.0579 53 H17 0.3063 10.7693 -0.8708 H 1 noname 0.0579 54 H18 3.6726 10.2528 -1.3179 H 1 noname 0.0579 55 H19 3.6755 10.9134 -3.0865 H 1 noname 0.0579 56 H20 9.4953 1.4379 5.0803 H 1 noname 0.1061 57 H21 9.2506 -2.5721 1.4622 H 1 noname 0.0329 58 H22 10.7617 -2.3143 2.5641 H 1 noname 0.0329 59 H23 9.3158 -2.8312 4.4788 H 1 noname 0.0234 60 H24 7.9778 -3.2152 3.3696 H 1 noname 0.0234 61 H25 9.4491 -4.2169 3.3696 H 1 noname 0.0234 62 H26 9.4261 -1.0405 -2.7096 H 1 noname 0.0853 63 H27 5.7364 -2.5886 -0.9326 H 1 noname 0.0637 64 H28 5.0215 -3.5016 -3.1793 H 1 noname 0.0656 65 H29 5.5731 -3.4034 -5.5964 H 1 noname 0.1257 66 H30 7.2646 -3.4034 -6.0427 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 11 14 1 15 12 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 17 21 1 22 18 22 1 23 19 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 23 26 2 28 24 27 3 29 25 28 1 30 25 26 1 31 27 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 3 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 10 43 1 47 11 44 1 48 13 45 1 49 13 46 1 50 13 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 23 56 1 60 28 57 1 61 28 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 34 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1