@MOLECULE DB02173 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 2.7424 3.2051 2.2430 O.2 1 noname -0.2558 2 C1 2.0079 3.9657 1.5762 C.2 1 noname 0.1349 3 O2 2.5451 5.0098 0.9101 O.3 1 noname -0.2188 4 C2 0.5691 3.7248 1.5177 C.3 1 noname 0.0376 5 C3 0.1497 3.4917 0.0649 C.3 1 noname -0.0161 6 C4 -1.2891 3.2508 0.0064 C.2 1 noname 0.0062 7 C5 -1.9289 2.0080 0.0985 C.2 1 noname 0.0138 8 C6 -2.2849 4.2151 -0.1517 C.2 1 noname 0.0035 9 N1 -3.2593 2.2025 0.0388 N.2 1 noname -0.2346 10 C7 -1.2233 0.7888 0.2496 C.2 1 noname -0.0026 11 C8 -3.4911 3.5170 -0.1457 C.2 1 noname 0.0018 12 C9 -2.1014 5.6565 -0.2938 C.3 1 noname 0.0135 13 C10 -1.6720 -0.4986 0.6082 C.2 1 noname -0.0781 14 C11 -4.7578 4.1013 -0.3024 C.2 1 noname -0.0528 15 N2 -2.9419 -0.8362 0.8710 N.3 1 noname -0.0792 16 C12 -0.8368 -1.5766 0.9187 C.2 1 noname -0.0251 17 C13 -5.9271 3.3680 -0.0342 C.2 1 noname -0.1927 18 C14 -2.9422 -2.0704 1.4249 C.2 1 noname -0.0990 19 C15 -1.6459 -2.5874 1.4397 C.2 1 noname -0.0295 20 C16 0.6102 -1.6338 0.7327 C.3 1 noname -0.0261 21 N3 -5.9387 2.1109 0.4585 N.3 1 noname -0.1934 22 C17 -7.2351 3.8280 -0.1349 C.2 1 noname -0.1770 23 C18 -4.0439 -2.7276 1.9991 C.2 1 noname -0.0086 24 C19 -1.2252 -3.9066 1.9023 C.3 1 noname 0.0095 25 C20 1.3072 -1.1230 1.9953 C.3 1 noname -0.0107 26 C21 -7.1886 1.7295 0.7113 C.2 1 noname -0.1927 27 C22 -8.0258 2.7769 0.3335 C.2 1 noname -0.1783 28 C23 -7.6845 5.1281 -0.6243 C.3 1 noname -0.0437 29 C24 -5.3014 -2.1218 2.0490 C.2 1 noname 0.0095 30 C25 2.7542 -1.1802 1.8093 C.2 1 noname -0.0707 31 C26 -7.5924 0.5229 1.3070 C.2 1 noname -0.0536 32 N4 -5.5578 -0.8806 1.5877 N.2 1 noname -0.2364 33 C27 -6.4546 -2.6815 2.5751 C.2 1 noname -0.0010 34 O3 3.4354 -0.1346 1.8810 O.2 1 noname -0.4815 35 O4 3.3565 -2.3624 1.5599 O.3 1 noname -0.4815 36 C28 -6.8692 -0.6215 1.7314 C.2 1 noname -0.0001 37 C29 -7.4549 -1.7303 2.3590 C.2 1 noname -0.0016 38 C30 -8.8623 -1.8667 2.7226 C.3 1 noname 0.0119 39 H1 2.8768 5.6544 1.5395 H 1 noname 0.2213 40 H2 0.3983 2.7964 2.0627 H 1 noname 0.0376 41 H3 0.0967 4.6482 1.8526 H 1 noname 0.0376 42 H4 0.3206 4.4200 -0.4801 H 1 noname 0.0322 43 H5 0.6221 2.5682 -0.2700 H 1 noname 0.0322 44 H6 -0.1523 0.8521 0.0570 H 1 noname 0.0665 45 H7 -2.0431 6.1145 0.6936 H 1 noname 0.0280 46 H8 -1.1792 5.8532 -0.8406 H 1 noname 0.0280 47 H9 -2.9449 6.0780 -0.8406 H 1 noname 0.0280 48 H10 -4.8342 5.1362 -0.6360 H 1 noname 0.0597 49 H11 -3.7529 -0.2636 0.6851 H 1 noname 0.1528 50 H12 0.8570 -2.6900 0.6248 H 1 noname 0.0313 51 H13 0.8366 -0.9361 -0.0735 H 1 noname 0.0313 52 H14 -3.9204 -3.7278 2.4143 H 1 noname 0.0665 53 H15 -1.2194 -3.9247 2.9922 H 1 noname 0.0280 54 H16 -1.9189 -4.6605 1.5301 H 1 noname 0.0280 55 H17 -0.2231 -4.1197 1.5301 H 1 noname 0.0280 56 H18 1.0604 -0.0668 2.1031 H 1 noname 0.0255 57 H19 1.0808 -1.8207 2.8015 H 1 noname 0.0255 58 H20 -9.1141 2.7745 0.3940 H 1 noname 0.0370 59 H21 -7.9089 5.7772 0.2221 H 1 noname 0.0219 60 H22 -6.8989 5.5796 -1.2302 H 1 noname 0.0219 61 H23 -8.5812 4.9981 -1.2302 H 1 noname 0.0219 62 H24 -8.6684 0.4634 1.4705 H 1 noname 0.0597 63 H25 -6.5532 -3.6559 3.0537 H 1 noname 0.0648 64 H26 -8.9577 -1.8760 3.8084 H 1 noname 0.0280 65 H27 -9.4258 -1.0272 2.3155 H 1 noname 0.0280 66 H28 -9.2540 -2.7988 2.3155 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 11 2 13 10 13 1 14 11 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 18 19 2 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 2 31 25 30 1 32 26 31 2 33 26 27 1 34 29 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 31 36 1 39 32 36 2 40 33 37 2 41 36 37 1 42 37 38 1 43 3 39 1 44 4 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 10 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 14 48 1 53 15 49 1 54 20 50 1 55 20 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 28 61 1 66 31 62 1 67 33 63 1 68 38 64 1 69 38 65 1 70 38 66 1 @SUBSTRUCTURE 1 noname 1