@MOLECULE 90479193 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0650 3.7250 -1.2296 O.2 1 noname -0.2979 2 O2 5.3179 4.5223 -0.1565 O.3 1 noname -0.2078 3 O3 6.0916 6.6318 -0.0028 O.2 1 noname -0.2522 4 O4 -0.0280 6.1175 -8.6235 O.3 1 noname -0.2087 5 O5 0.9136 7.5598 -7.1724 O.2 1 noname -0.2609 6 N1 -1.1372 7.5005 -11.8551 N.3 1 noname -0.3070 7 C1 2.4015 7.1691 -1.3008 C.3 1 noname -0.0247 8 C2 2.5271 6.0836 -0.1054 C.3 1 noname -0.0140 9 C3 1.1329 6.8695 -2.2351 C.3 1 noname -0.0251 10 C4 1.1465 5.3454 -2.6879 C.3 1 noname 0.0273 11 C5 3.8312 6.2977 0.8088 C.3 1 noname 0.0573 12 C6 2.2474 8.5565 -0.5771 C.3 1 noname -0.0472 13 C7 2.1812 4.5925 -0.5192 C.3 1 noname 0.0108 14 C8 0.8486 7.8696 -3.4223 C.3 1 noname -0.0454 15 C9 4.0280 7.7830 1.2450 C.3 1 noname -0.0381 16 C10 3.2334 8.9297 0.5676 C.3 1 noname -0.0517 17 C11 0.2125 4.9962 -3.8851 C.3 1 noname -0.0126 18 C12 0.9326 4.4453 -1.4494 C.2 1 noname 0.1356 19 C13 3.6591 7.2785 -2.2370 C.3 1 noname -0.0590 20 C14 1.1895 7.3290 -4.8313 C.3 1 noname -0.0309 21 C15 0.4796 5.9610 -5.1029 C.2 1 noname -0.0177 22 C16 3.8401 5.5465 2.1562 C.3 1 noname -0.0499 23 C17 5.1609 5.8188 0.1853 C.2 1 noname 0.1422 24 C18 -1.2478 5.1213 -3.4460 C.3 1 noname -0.0580 25 C19 0.1097 5.6199 -6.3340 C.2 1 noname 0.0552 26 C20 0.3475 6.4637 -7.3738 C.2 1 noname 0.0946 27 C21 6.1680 4.1711 -1.2383 C.3 1 noname 0.0453 28 C22 -0.3864 7.1219 -9.5611 C.3 1 noname 0.0694 29 C23 -0.7682 6.4664 -10.8898 C.3 1 noname 0.0218 30 C24 -1.5020 6.8741 -13.1248 C.3 1 noname -0.0135 31 C25 -0.0034 8.3997 -12.0633 C.3 1 noname -0.0135 32 H1 1.6720 6.2690 0.5729 H 1 noname 0.0324 33 H2 0.2328 7.0301 -1.6266 H 1 noname 0.0316 34 H3 2.1336 5.0896 -3.0903 H 1 noname 0.0391 35 H4 1.2221 8.6709 -0.2253 H 1 noname 0.0272 36 H5 2.3204 9.3330 -1.3386 H 1 noname 0.0272 37 H6 2.0389 3.9902 0.3780 H 1 noname 0.0350 38 H7 3.0373 4.2738 -1.1138 H 1 noname 0.0350 39 H8 -0.1963 8.1786 -3.3947 H 1 noname 0.0273 40 H9 1.3987 8.7948 -3.2506 H 1 noname 0.0273 41 H10 3.9261 7.8604 2.3274 H 1 noname 0.0277 42 H11 5.0848 8.0114 1.1064 H 1 noname 0.0277 43 H12 2.7057 9.5049 1.3284 H 1 noname 0.0267 44 H13 3.9947 9.5889 0.1505 H 1 noname 0.0267 45 H14 0.3363 3.9547 -4.1819 H 1 noname 0.0353 46 H15 3.4765 8.0309 -3.0043 H 1 noname 0.0236 47 H16 3.8445 6.3143 -2.7105 H 1 noname 0.0236 48 H17 4.5284 7.5661 -1.6456 H 1 noname 0.0236 49 H18 0.8800 8.0546 -5.5835 H 1 noname 0.0313 50 H19 2.2597 7.1684 -4.9617 H 1 noname 0.0313 51 H20 4.7664 5.7648 2.6877 H 1 noname 0.0241 52 H21 2.9910 5.8700 2.7581 H 1 noname 0.0241 53 H22 3.7694 4.4741 1.9747 H 1 noname 0.0241 54 H23 -1.9012 4.8770 -4.2835 H 1 noname 0.0237 55 H24 -1.4399 4.4334 -2.6226 H 1 noname 0.0237 56 H25 -1.4427 6.1427 -3.1191 H 1 noname 0.0237 57 H26 -0.3387 4.7518 -6.4936 H 1 noname 0.0686 58 H27 5.5893 3.6495 -2.0006 H 1 noname 0.0536 59 H28 6.6027 5.0742 -1.6668 H 1 noname 0.0536 60 H29 6.9645 3.5200 -0.8780 H 1 noname 0.0536 61 H30 -1.2349 7.6895 -9.1789 H 1 noname 0.0586 62 H31 0.4589 7.7923 -9.7163 H 1 noname 0.0586 63 H32 -1.6135 5.7959 -10.7346 H 1 noname 0.0454 64 H33 0.0803 5.8988 -11.2719 H 1 noname 0.0454 65 H34 -0.2786 9.1707 -12.7830 H 1 noname 0.0394 66 H35 0.2685 8.8667 -11.1167 H 1 noname 0.0394 67 H36 0.8451 7.8322 -12.4454 H 1 noname 0.0394 68 H37 -1.7771 7.6451 -13.8445 H 1 noname 0.0394 69 H38 -2.3473 6.2037 -12.9695 H 1 noname 0.0394 70 H39 -0.6535 6.3065 -13.5069 H 1 noname 0.0394 @BOND 1 1 18 2 2 2 23 1 3 2 27 1 4 3 23 2 5 4 26 1 6 4 28 1 7 5 26 2 8 6 29 1 9 6 30 1 10 6 31 1 11 7 8 1 12 7 9 1 13 7 12 1 14 7 19 1 15 8 11 1 16 8 13 1 17 8 32 1 18 9 10 1 19 9 14 1 20 9 33 1 21 10 17 1 22 10 18 1 23 10 34 1 24 11 15 1 25 11 22 1 26 11 23 1 27 12 16 1 28 12 35 1 29 12 36 1 30 13 18 1 31 13 37 1 32 13 38 1 33 14 20 1 34 14 39 1 35 14 40 1 36 15 16 1 37 15 41 1 38 15 42 1 39 16 43 1 40 16 44 1 41 17 21 1 42 17 24 1 43 17 45 1 44 19 46 1 45 19 47 1 46 19 48 1 47 20 21 1 48 20 49 1 49 20 50 1 50 21 25 2 51 22 51 1 52 22 52 1 53 22 53 1 54 24 54 1 55 24 55 1 56 24 56 1 57 25 26 1 58 25 57 1 59 27 58 1 60 27 59 1 61 27 60 1 62 28 29 1 63 28 61 1 64 28 62 1 65 29 63 1 66 29 64 1 67 30 68 1 68 30 69 1 69 30 70 1 70 31 65 1 71 31 66 1 72 31 67 1 @SUBSTRUCTURE 1 noname 1