@MOLECULE 50315454 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.5974 -1.6243 -0.4858 O.2 1 noname -0.2792 2 C1 1.1863 -0.4439 -0.4756 C.2 1 noname 0.1082 3 C2 0.1760 0.2073 0.3360 C.2 1 noname 0.0287 4 C3 1.5667 0.6989 -1.2662 C.2 1 noname 0.0598 5 C4 -0.5704 -0.3130 1.4313 C.2 1 noname 0.0574 6 C5 -0.0066 1.5241 -0.1342 C.2 1 noname 0.0608 7 O2 0.8223 1.8145 -1.1512 O.3 1 noname -0.1810 8 C6 2.6599 0.6430 -2.0452 C.2 1 noname 0.0246 9 O3 -0.3762 -1.5666 1.8932 O.3 1 noname -0.2747 10 C7 -1.5361 0.5635 2.0152 C.2 1 noname 0.0003 11 C8 -0.9726 2.4042 0.4318 C.2 1 noname 0.0030 12 C9 3.2818 1.6674 -2.7179 C.2 1 noname -0.0361 13 C10 -1.7386 1.8921 1.5209 C.2 1 noname 0.0353 14 C11 4.3485 1.5760 -3.6190 C.2 1 noname -0.0214 15 C12 3.1013 3.0366 -2.4803 C.2 1 noname -0.0905 16 O4 -2.6739 2.6764 2.0976 O.3 1 noname -0.2805 17 C13 4.8077 2.8978 -3.8749 C.2 1 noname -0.0976 18 C14 4.9836 0.4342 -4.1768 C.2 1 noname -0.0033 19 N1 4.0243 3.7437 -3.1560 N.3 1 noname -0.0638 20 C15 2.0653 3.6101 -1.6262 C.3 1 noname 0.0108 21 C16 5.9310 3.1427 -4.7236 C.2 1 noname -0.0334 22 C17 6.1103 0.6736 -5.0139 C.2 1 noname 0.0096 23 C18 4.1343 5.1509 -3.0183 C.3 1 noname -0.0602 24 C19 6.5765 2.0000 -5.2861 C.2 1 noname -0.0157 25 O5 6.7555 -0.3765 -5.5649 O.3 1 noname -0.2765 26 C20 3.0949 5.7892 -3.9369 C.3 1 noname -0.0241 27 C21 7.7879 -0.8091 -4.6912 C.3 1 noname 0.0423 28 C22 3.3335 7.2827 -4.1517 C.3 1 noname -0.0002 29 N2 2.5556 7.7488 -5.3322 N.3 1 noname -0.3006 30 C23 2.3888 9.2449 -5.1897 C.3 1 noname 0.0111 31 C24 3.0636 7.2174 -6.6799 C.3 1 noname 0.0111 32 C25 2.4580 10.0705 -6.4983 C.3 1 noname 0.0108 33 C26 4.0051 8.2067 -7.4189 C.3 1 noname 0.0108 34 N3 3.4506 9.5804 -7.5197 N.3 1 noname -0.3037 35 C27 4.5466 10.5412 -7.6342 C.3 1 noname -0.0132 36 H1 3.0941 -0.3520 -2.1431 H 1 noname 0.0658 37 H2 -0.3775 -1.5577 2.8531 H 1 noname 0.2182 38 H3 -2.1320 0.2106 2.8569 H 1 noname 0.0677 39 H4 -1.1179 3.4155 0.0520 H 1 noname 0.0678 40 H5 -2.5993 2.6139 3.0527 H 1 noname 0.2181 41 H6 4.6245 -0.5745 -3.9728 H 1 noname 0.0657 42 H7 2.3335 3.4617 -0.5802 H 1 noname 0.0293 43 H8 1.9756 4.6771 -1.8304 H 1 noname 0.0293 44 H9 1.1135 3.1198 -1.8304 H 1 noname 0.0293 45 H10 6.2793 4.1543 -4.9322 H 1 noname 0.0643 46 H11 3.8627 5.3724 -1.9862 H 1 noname 0.0473 47 H12 5.1259 5.4109 -3.3888 H 1 noname 0.0473 48 H13 7.4406 2.1429 -5.9349 H 1 noname 0.0650 49 H14 3.2249 5.3195 -4.9119 H 1 noname 0.0296 50 H15 2.1411 5.7078 -3.4156 H 1 noname 0.0296 51 H16 7.4690 -0.6754 -3.6575 H 1 noname 0.0535 52 H17 7.9998 -1.8628 -4.8728 H 1 noname 0.0535 53 H18 8.6876 -0.2211 -4.8728 H 1 noname 0.0535 54 H19 2.9193 7.8026 -3.2879 H 1 noname 0.0431 55 H20 4.3851 7.4071 -4.4099 H 1 noname 0.0431 56 H21 1.3762 9.3773 -4.8087 H 1 noname 0.0443 57 H22 3.2423 9.5647 -4.5918 H 1 noname 0.0443 58 H23 3.6692 6.3427 -6.4429 H 1 noname 0.0443 59 H24 2.1792 7.1140 -7.3086 H 1 noname 0.0443 60 H25 1.4847 9.9594 -6.9764 H 1 noname 0.0443 61 H26 2.8147 11.0598 -6.2119 H 1 noname 0.0443 62 H27 4.9010 8.3062 -6.8061 H 1 noname 0.0443 63 H28 4.0849 7.8563 -8.4480 H 1 noname 0.0443 64 H29 4.8795 10.8331 -6.6382 H 1 noname 0.0394 65 H30 5.3753 10.0842 -8.1750 H 1 noname 0.0394 66 H31 4.2020 11.4227 -8.1750 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 16 40 1 45 18 41 1 46 20 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @SUBSTRUCTURE 1 noname 1