@MOLECULE 50306632 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5433 8.3927 0.1406 O.2 1 noname -0.2749 2 C1 -2.2964 8.7506 1.3126 C.2 1 noname 0.0375 3 N1 -2.4548 10.0326 1.6691 N.3 1 noname -0.1344 4 N2 -1.8733 7.8523 2.2124 N.3 1 noname -0.0607 5 C2 -2.1901 10.4162 2.9254 C.2 1 noname -0.0033 6 C3 -1.1205 6.7360 1.7938 C.3 1 noname -0.0076 7 C4 -1.7342 11.7467 3.1494 C.2 1 noname -0.0222 8 C5 -2.3771 9.4743 3.9799 C.2 1 noname -0.0222 9 C6 -1.4502 12.1524 4.4923 C.2 1 noname -0.0118 10 C7 -2.0916 9.8864 5.3187 C.2 1 noname -0.0118 11 C8 -1.6291 11.2163 5.5769 C.2 1 noname -0.0184 12 C9 -1.3565 11.6063 6.9217 C.2 1 noname 0.0746 13 N3 -1.5913 10.7682 7.9884 N.2 1 noname -0.2583 14 N4 -0.8778 12.8506 7.2017 N.2 1 noname -0.2427 15 C10 -1.3959 11.0844 9.3102 C.2 1 noname 0.0577 16 C11 -0.6287 13.2332 8.4735 C.2 1 noname 0.1132 17 N5 -1.7960 10.2343 10.3116 N.3 1 noname -0.0864 18 C12 -0.8594 12.3779 9.5412 C.2 1 noname -0.0166 19 N6 -0.2022 14.3862 8.9680 N.3 1 noname 0.0477 20 C13 -3.0307 9.4774 10.0634 C.3 1 noname 0.0310 21 C14 -1.0518 10.1587 11.5848 C.3 1 noname 0.0310 22 C15 -0.5233 13.0890 10.6970 C.2 1 noname 0.0335 23 N7 -0.1423 14.2894 10.2573 N.2 1 noname -0.2884 24 C16 0.1663 15.5088 8.1805 C.3 1 noname -0.0055 25 C17 -3.6873 8.9709 11.3871 C.3 1 noname 0.0713 26 C18 -1.9662 9.6799 12.7606 C.3 1 noname 0.0713 27 C19 -1.1111 16.3112 7.6872 C.3 1 noname -0.0273 28 C20 1.3300 16.3004 8.8890 C.3 1 noname -0.0273 29 O2 -3.3638 9.9122 12.4395 O.3 1 noname -0.3721 30 C21 -3.0259 7.6729 11.8904 C.3 1 noname -0.0229 31 C22 -1.9211 8.1497 12.8592 C.3 1 noname -0.0229 32 C23 -0.9495 17.8611 7.7461 C.3 1 noname 0.0032 33 C24 0.7470 17.4336 9.7578 C.3 1 noname 0.0032 34 C25 -0.2131 18.4030 9.0065 C.3 1 noname 0.1674 35 O3 -1.1638 18.9300 9.9202 O.3 1 noname -0.3530 36 O4 0.5552 19.5010 8.5370 O.3 1 noname -0.3530 37 C26 -1.8809 19.9870 9.2999 C.3 1 noname 0.0390 38 C27 1.2736 20.0736 9.6198 C.3 1 noname 0.0390 39 H1 -2.7737 10.7097 0.9909 H 1 noname 0.1384 40 H2 -2.1153 8.0123 3.1798 H 1 noname 0.1320 41 H3 -0.7560 6.1954 2.6673 H 1 noname 0.0397 42 H4 -1.7497 6.0772 1.1953 H 1 noname 0.0397 43 H5 -0.2739 7.0723 1.1953 H 1 noname 0.0397 44 H6 -1.6060 12.4363 2.3150 H 1 noname 0.0639 45 H7 -2.7295 8.4649 3.7679 H 1 noname 0.0639 46 H8 -1.1005 13.1661 4.6874 H 1 noname 0.0630 47 H9 -2.2266 9.1861 6.1430 H 1 noname 0.0630 48 H10 -3.7175 10.1950 9.6146 H 1 noname 0.0462 49 H11 -2.7160 8.5986 9.5005 H 1 noname 0.0462 50 H12 -0.2941 9.3907 11.4288 H 1 noname 0.0462 51 H13 -0.7519 11.1837 11.8028 H 1 noname 0.0462 52 H14 -0.5526 12.7695 11.7387 H 1 noname 0.0865 53 H15 0.6013 15.0835 7.2760 H 1 noname 0.0527 54 H16 -4.7622 8.8729 11.2350 H 1 noname 0.0616 55 H17 -1.6817 10.2118 13.6686 H 1 noname 0.0616 56 H18 -1.2298 16.0716 6.6305 H 1 noname 0.0288 57 H19 -1.9080 16.0752 8.3924 H 1 noname 0.0288 58 H20 1.8151 15.6073 9.5763 H 1 noname 0.0288 59 H21 1.9103 16.7851 8.1039 H 1 noname 0.0288 60 H22 -3.7674 7.1258 12.4727 H 1 noname 0.0294 61 H23 -2.5406 7.1951 11.0394 H 1 noname 0.0294 62 H24 -0.9609 7.8190 12.4632 H 1 noname 0.0294 63 H25 -2.2181 7.8726 13.8707 H 1 noname 0.0294 64 H26 -0.3115 18.1211 6.9014 H 1 noname 0.0322 65 H27 -1.9625 18.2588 7.8068 H 1 noname 0.0322 66 H28 0.1372 16.9366 10.5122 H 1 noname 0.0322 67 H29 1.6027 18.0375 10.0598 H 1 noname 0.0322 68 H30 -2.3164 20.6290 10.0657 H 1 noname 0.0530 69 H31 -1.2019 20.5714 8.6790 H 1 noname 0.0530 70 H32 -2.6749 19.5722 8.6790 H 1 noname 0.0530 71 H33 1.6865 19.2796 10.2421 H 1 noname 0.0530 72 H34 2.0845 20.6903 9.2322 H 1 noname 0.0530 73 H35 0.6013 20.6903 10.2162 H 1 noname 0.0530 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 32 34 1 39 33 34 1 40 34 35 1 41 34 36 1 42 35 37 1 43 36 38 1 44 3 39 1 45 4 40 1 46 6 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 20 48 1 54 20 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 24 53 1 59 25 54 1 60 26 55 1 61 27 56 1 62 27 57 1 63 28 58 1 64 28 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 37 68 1 74 37 69 1 75 37 70 1 76 38 71 1 77 38 72 1 78 38 73 1 @SUBSTRUCTURE 1 noname 1