@MOLECULE 174734 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.7627 3.8840 -5.4926 O.2 1 noname -0.2585 2 C1 4.8265 3.7406 -4.6769 C.2 1 noname 0.0880 3 O2 3.5699 4.0925 -5.0228 O.3 1 noname -0.2099 4 C2 5.0792 3.2188 -3.4135 C.2 1 noname 0.0103 5 C3 3.3577 5.1465 -5.9505 C.3 1 noname 0.0457 6 C4 4.0267 3.0462 -2.4664 C.2 1 noname 0.0339 7 C5 6.4015 2.8393 -3.0253 C.2 1 noname 0.0123 8 C6 4.3034 2.4968 -1.1560 C.2 1 noname 0.0007 9 C7 6.7037 2.3079 -1.7320 C.2 1 noname -0.0292 10 C8 3.2711 2.3021 -0.1967 C.2 1 noname 0.0831 11 C9 5.6413 2.1417 -0.7973 C.2 1 noname 0.0052 12 N1 3.4440 1.8211 1.0719 N.2 1 noname -0.2167 13 N2 2.0183 2.6306 -0.5465 N.2 1 noname -0.2236 14 C10 2.4292 1.7240 1.9728 C.2 1 noname 0.0564 15 C11 0.9630 2.5919 0.2900 C.2 1 noname 0.0617 16 N3 2.6644 1.2183 3.2228 N.2 1 noname -0.2040 17 C12 1.1202 2.1644 1.6207 C.2 1 noname 0.0086 18 N4 -0.1480 3.0690 -0.2439 N.3 1 noname -0.0854 19 C13 1.6966 1.1402 4.1915 C.2 1 noname 0.0301 20 C14 0.1069 2.1301 2.6234 C.2 1 noname -0.0086 21 C15 -1.0807 2.1804 -0.8785 C.3 1 noname 0.0365 22 C16 -0.1761 4.4936 -0.3693 C.3 1 noname 0.0284 23 C17 1.9962 0.5978 5.4357 C.2 1 noname -0.0382 24 C18 0.3857 1.6167 3.9169 C.2 1 noname -0.0094 25 C19 -1.7780 2.8581 -2.1143 C.3 1 noname 0.0625 26 C20 -2.1437 1.7492 0.1339 C.3 1 noname -0.0469 27 C21 -0.1695 4.8042 -1.8993 C.3 1 noname 0.0599 28 C22 2.9708 -0.3869 5.5482 C.2 1 noname -0.0113 29 C23 1.3210 1.0399 6.5674 C.2 1 noname -0.0221 30 O3 -1.0530 3.9676 -2.7186 O.3 1 noname -0.3783 31 C24 3.2703 -0.9293 6.7924 C.2 1 noname -0.0052 32 C25 1.6205 0.4974 7.8116 C.2 1 noname -0.0188 33 C26 2.5952 -0.4872 7.9241 C.2 1 noname 0.0214 34 C27 4.2941 -1.9636 6.9106 C.3 1 noname 0.0708 35 O4 2.8861 -1.0141 9.1326 O.3 1 noname -0.2736 36 O5 3.7149 -3.1437 7.4475 O.3 1 noname -0.3914 37 C28 3.9195 -0.2555 9.7433 C.3 1 noname 0.0423 38 H1 3.1709 6.0743 -5.4097 H 1 noname 0.0536 39 H2 4.2422 5.2628 -6.5768 H 1 noname 0.0536 40 H3 2.4972 4.9114 -6.5768 H 1 noname 0.0536 41 H4 3.0125 3.3338 -2.7437 H 1 noname 0.0638 42 H5 7.2119 2.9601 -3.7442 H 1 noname 0.0631 43 H6 7.7243 2.0348 -1.4639 H 1 noname 0.0623 44 H7 5.8526 1.7420 0.1945 H 1 noname 0.0630 45 H8 -0.8931 2.5008 2.3983 H 1 noname 0.0632 46 H9 -0.4642 1.3352 -1.1845 H 1 noname 0.0492 47 H10 -1.1304 4.8129 0.0496 H 1 noname 0.0459 48 H11 0.7570 4.8515 0.0656 H 1 noname 0.0459 49 H12 -0.3897 1.5891 4.6825 H 1 noname 0.0645 50 H13 -1.8182 2.1099 -2.9059 H 1 noname 0.0582 51 H14 -2.6977 3.3149 -1.7488 H 1 noname 0.0582 52 H15 -1.7661 1.9024 1.1448 H 1 noname 0.0247 53 H16 -3.0458 2.3437 -0.0110 H 1 noname 0.0247 54 H17 -2.3767 0.6942 -0.0110 H 1 noname 0.0247 55 H18 -0.5704 5.8110 -2.0160 H 1 noname 0.0580 56 H19 0.8317 4.5708 -2.2617 H 1 noname 0.0580 57 H20 3.5002 -0.7336 4.6607 H 1 noname 0.0634 58 H21 0.5567 1.8120 6.4792 H 1 noname 0.0630 59 H22 1.0911 0.8441 8.6991 H 1 noname 0.0650 60 H23 4.6185 -2.2142 5.9006 H 1 noname 0.0615 61 H24 5.0202 -1.6172 7.6461 H 1 noname 0.0615 62 H25 3.7352 -3.1024 8.4064 H 1 noname 0.2105 63 H26 3.8276 -0.3229 10.8274 H 1 noname 0.0535 64 H27 4.8887 -0.6480 9.4357 H 1 noname 0.0535 65 H28 3.8354 0.7869 9.4357 H 1 noname 0.0535 @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 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 18 1 19 15 17 1 20 16 19 1 21 17 20 2 22 21 18 1 23 18 22 1 24 19 23 1 25 19 24 2 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 2 31 23 29 1 32 25 30 1 33 27 30 1 34 28 31 1 35 29 32 2 36 31 33 2 37 31 34 1 38 32 33 1 39 33 35 1 40 34 36 1 41 35 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 7 42 1 47 9 43 1 48 11 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 32 59 1 64 34 60 1 65 34 61 1 66 36 62 1 67 37 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1