@MOLECULE 172312 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 4.4807 0.1170 5.8360 O.2 1 noname -0.2922 2 C1 4.7292 0.2825 4.6222 C.2 1 noname 0.0258 3 N1 5.8362 1.1474 4.1977 N.3 1 noname -0.0640 4 C2 3.9143 -0.3885 3.5901 C.2 1 noname 0.0172 5 C3 6.7908 1.4923 5.2716 C.3 1 noname 0.0190 6 C4 5.7598 2.1414 3.0879 C.3 1 noname 0.0190 7 C5 4.4488 -0.8325 2.3376 C.2 1 noname 0.0427 8 C6 2.5427 -0.5073 3.9503 C.2 1 noname -0.0058 9 C7 8.1590 1.1880 4.6142 C.3 1 noname 0.0118 10 C8 7.1028 1.9277 2.3286 C.3 1 noname 0.0118 11 O2 5.7719 -0.7795 2.0746 O.3 1 noname -0.2686 12 C9 3.5181 -1.3324 1.3832 C.2 1 noname -0.0021 13 C10 1.6416 -1.0105 2.9774 C.2 1 noname -0.0431 14 N2 8.2987 1.7756 3.2315 N.3 1 noname -0.2983 15 C11 6.3847 -1.9936 2.4830 C.3 1 noname 0.0423 16 C12 2.0835 -1.3987 1.6661 C.2 1 noname -0.0157 17 C13 9.3667 1.0824 2.5130 C.3 1 noname 0.0041 18 C14 1.0875 -1.8170 0.6591 C.2 1 noname -0.0053 19 C15 10.6841 1.2486 3.2732 C.3 1 noname -0.0498 20 C16 9.0256 -0.4050 2.4031 C.3 1 noname -0.0498 21 C17 -0.2332 -2.3738 0.9266 C.2 1 noname 0.0141 22 C18 1.4850 -1.6400 -0.7081 C.2 1 noname -0.0208 23 C19 -0.8231 -2.5715 2.0923 C.1 1 noname -0.0194 24 C20 -1.0485 -2.7872 -0.1534 C.2 1 noname 0.0216 25 C21 0.6366 -2.0586 -1.7589 C.2 1 noname -0.0093 26 C22 -1.4060 -2.7627 3.1318 C.1 1 noname -0.0287 27 N3 -0.5716 -2.6159 -1.4229 N.2 1 noname -0.2587 28 C23 -2.3619 -3.3799 0.0815 C.3 1 noname 0.0440 29 C24 -2.0319 -2.9693 4.2921 C.2 1 noname -0.0258 30 C25 -2.3964 -4.7923 -0.5057 C.3 1 noname -0.0597 31 C26 -1.4612 -2.4741 5.5062 C.2 1 noname 0.0129 32 C27 -3.2724 -3.6860 4.3611 C.2 1 noname -0.0244 33 N4 -2.1490 -2.7196 6.6820 N.2 1 noname -0.2633 34 C28 -3.9647 -3.9279 5.5848 C.2 1 noname -0.0315 35 C29 -3.3418 -3.4076 6.7543 C.2 1 noname 0.0172 36 N5 -3.9250 -3.5897 7.9469 N.3 1 noname -0.1209 37 H1 6.7142 2.5653 5.4474 H 1 noname 0.0449 38 H2 6.6296 0.7928 6.0918 H 1 noname 0.0449 39 H3 4.9381 1.8424 2.4371 H 1 noname 0.0449 40 H4 5.7656 3.1344 3.5373 H 1 noname 0.0449 41 H5 2.1926 -0.2213 4.9422 H 1 noname 0.0631 42 H6 8.9119 1.6907 5.2213 H 1 noname 0.0444 43 H7 8.2021 0.1076 4.4769 H 1 noname 0.0444 44 H8 7.0150 0.9737 1.8087 H 1 noname 0.0444 45 H9 7.2866 2.8414 1.7635 H 1 noname 0.0444 46 H10 3.9091 -1.6690 0.4230 H 1 noname 0.0656 47 H11 0.5882 -1.1006 3.2429 H 1 noname 0.0629 48 H12 6.4083 -2.0404 3.5717 H 1 noname 0.0535 49 H13 5.8135 -2.8372 2.0953 H 1 noname 0.0535 50 H14 7.4026 -2.0352 2.0953 H 1 noname 0.0535 51 H15 9.4332 1.5362 1.5242 H 1 noname 0.0461 52 H16 10.4903 1.2242 4.3456 H 1 noname 0.0246 53 H17 11.3616 0.4371 3.0079 H 1 noname 0.0246 54 H18 11.1388 2.2031 3.0079 H 1 noname 0.0246 55 H19 8.9280 -0.8302 3.4019 H 1 noname 0.0246 56 H20 8.0854 -0.5232 1.8644 H 1 noname 0.0246 57 H21 9.8203 -0.9212 1.8644 H 1 noname 0.0246 58 H22 2.4435 -1.1817 -0.9515 H 1 noname 0.0645 59 H23 0.9090 -1.9536 -2.8091 H 1 noname 0.0839 60 H24 -2.4607 -3.4707 1.1633 H 1 noname 0.0329 61 H25 -3.0702 -2.7720 -0.4813 H 1 noname 0.0329 62 H26 -2.4143 -5.5221 0.3038 H 1 noname 0.0234 63 H27 -3.2895 -4.9088 -1.1197 H 1 noname 0.0234 64 H28 -1.5101 -4.9523 -1.1197 H 1 noname 0.0234 65 H29 -0.5222 -1.9213 5.5349 H 1 noname 0.0853 66 H30 -3.7105 -4.0657 3.4381 H 1 noname 0.0637 67 H31 -4.9072 -4.4740 5.6237 H 1 noname 0.0656 68 H32 -3.3591 -3.6583 8.7806 H 1 noname 0.1257 69 H33 -4.9306 -3.6583 8.0120 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 23 26 3 28 24 27 2 29 24 28 1 30 25 27 1 31 26 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 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 12 46 1 50 13 47 1 51 15 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 19 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 20 57 1 61 22 58 1 62 25 59 1 63 28 60 1 64 28 61 1 65 30 62 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 34 67 1 71 36 68 1 72 36 69 1 @SUBSTRUCTURE 1 noname 1