@MOLECULE 57464007 60 60 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2428 -2.2899 0.0267 O.3 1 noname -0.3746 2 O2 -3.4205 -5.0555 -0.1112 O.3 1 noname -0.2770 3 O3 0.4661 -3.1218 -1.7796 O.2 1 noname -0.2867 4 O4 -3.7588 -4.0491 2.1623 O.2 1 noname -0.2851 5 O5 0.2053 -5.9097 -2.0033 O.2 1 noname -0.2887 6 C1 -0.8093 -2.5852 0.1731 C.3 1 noname 0.0647 7 C2 -2.2305 -3.1413 0.5873 C.3 1 noname 0.1791 8 C3 0.4118 -2.9264 1.0808 C.3 1 noname -0.0392 9 C4 -0.5162 -3.3807 -1.0360 C.2 1 noname 0.1418 10 C5 -2.3284 -4.3219 -0.2267 C.2 1 noname 0.0394 11 C6 1.4714 -1.8230 1.3167 C.3 1 noname -0.0501 12 C7 -1.2964 -4.5169 -1.0728 C.2 1 noname 0.1210 13 C8 -2.6664 -3.4466 2.0238 C.2 1 noname 0.1608 14 C9 2.2230 -2.1126 2.6633 C.3 1 noname -0.0471 15 C10 -2.0533 -3.0659 3.3331 C.3 1 noname 0.0098 16 C11 -1.7565 -1.5342 3.4749 C.3 1 noname -0.0439 17 C12 -0.9990 -5.6423 -1.8429 C.2 1 noname 0.1395 18 C13 -1.0757 -1.1971 4.8499 C.3 1 noname -0.0467 19 C14 -1.9995 -6.5117 -2.5270 C.3 1 noname 0.0133 20 C15 3.2630 -1.0154 2.9653 C.3 1 noname -0.0628 21 C16 2.8639 -3.5352 2.7013 C.3 1 noname -0.0628 22 C17 -2.3819 -5.9587 -3.9407 C.3 1 noname -0.0398 23 C18 -0.6985 0.2827 4.9996 C.3 1 noname -0.0627 24 C19 -1.8695 -1.5391 6.1222 C.3 1 noname -0.0627 25 C20 -3.6009 -6.6537 -4.5877 C.3 1 noname -0.0623 26 C21 -1.2613 -5.9435 -5.0010 C.3 1 noname -0.0623 27 H1 -0.8723 -1.5047 -0.0564 H 1 noname 0.0425 28 H2 0.8968 -3.8752 0.8203 H 1 noname 0.0275 29 H3 0.0214 -3.1330 2.0320 H 1 noname 0.0275 30 H4 2.1734 -1.8173 0.4760 H 1 noname 0.0269 31 H5 0.9908 -0.8334 1.3570 H 1 noname 0.0269 32 H6 1.5150 -2.0640 3.4874 H 1 noname 0.0297 33 H7 -1.1889 -3.7014 3.5657 H 1 noname 0.0347 34 H8 -2.7595 -3.3394 4.1186 H 1 noname 0.0347 35 H9 -3.1317 -1.4409 0.4906 H 1 noname 0.2120 36 H10 -2.6909 -0.9787 3.3373 H 1 noname 0.0273 37 H11 -1.1206 -1.1777 2.6540 H 1 noname 0.0273 38 H12 -0.1563 -1.7670 4.9340 H 1 noname 0.0297 39 H13 -2.9196 -6.5862 -1.9628 H 1 noname 0.0353 40 H14 -1.6004 -7.5307 -2.5757 H 1 noname 0.0353 41 H15 3.7392 -1.2151 3.9299 H 1 noname 0.0233 42 H16 3.3602 -3.7157 3.6543 H 1 noname 0.0233 43 H17 2.1297 -4.3403 2.6141 H 1 noname 0.0233 44 H18 3.5705 -3.6162 1.8720 H 1 noname 0.0233 45 H19 2.7840 -0.0311 3.0123 H 1 noname 0.0233 46 H20 4.0157 -1.0181 2.1759 H 1 noname 0.0233 47 H21 -3.1824 -5.9571 -0.3356 H 1 noname 0.2179 48 H22 -2.7067 -4.9303 -3.7826 H 1 noname 0.0301 49 H23 -0.2334 0.4425 5.9724 H 1 noname 0.0233 50 H24 -1.5960 0.8962 4.9208 H 1 noname 0.0233 51 H25 0.0019 0.5607 4.2120 H 1 noname 0.0233 52 H26 -1.2884 -1.2566 7.0000 H 1 noname 0.0233 53 H27 -2.8128 -0.9928 6.1197 H 1 noname 0.0233 54 H28 -2.0700 -2.6101 6.1484 H 1 noname 0.0233 55 H29 -3.7965 -6.2098 -5.5638 H 1 noname 0.0233 56 H30 -4.4743 -6.5248 -3.9484 H 1 noname 0.0233 57 H31 -3.3919 -7.7168 -4.7073 H 1 noname 0.0233 58 H32 -1.6506 -5.5393 -5.9354 H 1 noname 0.0233 59 H33 -0.9034 -6.9598 -5.1659 H 1 noname 0.0233 60 H34 -0.4381 -5.3208 -4.6507 H 1 noname 0.0233 @BOND 1 7 1 1 2 1 35 1 3 2 10 1 4 2 47 1 5 3 9 2 6 4 13 2 7 5 17 2 8 6 7 1 9 6 8 1 10 6 9 1 11 6 27 1 12 7 10 1 13 7 13 1 14 8 11 1 15 8 28 1 16 8 29 1 17 9 12 1 18 10 12 2 19 11 14 1 20 11 30 1 21 11 31 1 22 12 17 1 23 13 15 1 24 14 20 1 25 14 21 1 26 14 32 1 27 15 16 1 28 15 33 1 29 15 34 1 30 16 18 1 31 16 36 1 32 16 37 1 33 17 19 1 34 18 23 1 35 18 24 1 36 18 38 1 37 19 22 1 38 19 39 1 39 19 40 1 40 20 41 1 41 20 45 1 42 20 46 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 25 1 47 22 26 1 48 22 48 1 49 23 49 1 50 23 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 24 54 1 55 25 55 1 56 25 56 1 57 25 57 1 58 26 58 1 59 26 59 1 60 26 60 1 @SUBSTRUCTURE 1 noname 1