@MOLECULE 73425497 79 85 1 SMALL USER_CHARGES @ATOM 1 O1 0.7478 0.4906 -3.2861 O.3 1 noname -0.2013 2 O2 6.8258 -0.6885 0.3780 O.3 1 noname -0.1397 3 O3 3.6747 2.4680 1.9998 O.3 1 noname -0.1397 4 O4 6.0635 1.1513 2.2599 O.3 1 noname -0.1315 5 O5 4.2579 -1.4530 -2.9130 O.2 1 noname -0.2911 6 O6 -0.1993 -1.8765 -7.3793 O.3 1 noname -0.1481 7 O7 7.0263 -0.8705 -1.8579 O.2 1 noname -0.2544 8 O8 1.4990 2.0148 1.6343 O.2 1 noname -0.2544 9 O9 6.8760 -0.9489 2.2198 O.2 1 noname -0.2542 10 O10 -2.0220 -1.3903 -6.1489 O.2 1 noname -0.2546 11 C1 2.7868 0.0975 -2.0556 C.2 1 noname 0.0512 12 C2 3.6119 0.3629 -0.9689 C.2 1 noname -0.0146 13 C3 2.3439 -1.1311 -4.1493 C.2 1 noname 0.0138 14 C4 3.1692 -0.8511 -3.0353 C.2 1 noname 0.0887 15 C5 1.0853 -0.4217 -4.2645 C.2 1 noname 0.0545 16 C6 3.2252 1.2962 -0.0141 C.2 1 noname 0.0148 17 C7 4.8238 -0.3051 -0.8369 C.2 1 noname 0.0148 18 C8 5.6489 -0.0397 0.2498 C.2 1 noname 0.0630 19 C9 4.0503 1.5615 1.0726 C.2 1 noname 0.0630 20 C10 1.5528 0.7695 -2.2014 C.2 1 noname 0.0185 21 C11 5.2621 0.8936 1.2045 C.2 1 noname 0.0913 22 C12 2.7425 -2.0802 -5.1350 C.2 1 noname 0.0042 23 C13 0.2145 -0.6558 -5.3615 C.2 1 noname 0.0289 24 C14 0.6131 -1.6199 -6.3321 C.2 1 noname 0.0338 25 C15 1.8486 -2.3187 -6.2227 C.2 1 noname -0.0133 26 C16 7.4958 -1.0949 -0.7213 C.2 1 noname 0.1034 27 C17 2.3645 2.6685 2.2558 C.2 1 noname 0.1034 28 C18 6.8706 0.1847 2.7465 C.2 1 noname 0.1048 29 C19 8.7076 -1.7628 -0.5894 C.2 1 noname -0.0029 30 C20 1.9777 3.6018 3.2105 C.2 1 noname -0.0029 31 C21 7.6957 0.4501 3.8332 C.2 1 noname -0.0028 32 C22 -1.5363 -1.7474 -7.2439 C.2 1 noname 0.1018 33 C23 -2.3728 -2.0116 -8.3221 C.2 1 noname -0.0029 34 C24 9.3974 -2.1813 -1.7213 C.2 1 noname -0.0047 35 C25 9.2296 -2.0123 0.6745 C.2 1 noname -0.0047 36 C26 0.6286 3.8082 3.4741 C.2 1 noname -0.0047 37 C27 2.9401 4.3286 3.9017 C.2 1 noname -0.0047 38 C28 8.5268 -0.5452 4.3342 C.2 1 noname -0.0047 39 C29 7.6898 1.7106 4.4189 C.2 1 noname -0.0047 40 C30 -3.7494 -1.8787 -8.1827 C.2 1 noname -0.0048 41 C31 -1.8327 -2.4087 -9.5398 C.2 1 noname -0.0048 42 C32 10.6092 -2.8493 -1.5893 C.2 1 noname -0.0425 43 C33 10.4415 -2.6803 0.8065 C.2 1 noname -0.0425 44 C34 0.2419 4.7415 4.4288 C.2 1 noname -0.0425 45 C35 2.5533 5.2619 4.8564 C.2 1 noname -0.0425 46 C36 9.3519 -0.2798 5.4209 C.2 1 noname -0.0425 47 C37 8.5149 1.9760 5.5056 C.2 1 noname -0.0425 48 C38 11.1312 -3.0987 -0.3254 C.2 1 noname -0.0343 49 C39 1.2043 5.4684 5.1200 C.2 1 noname -0.0343 50 C40 9.3459 0.9807 6.0066 C.2 1 noname -0.0342 51 C41 -4.5859 -2.1429 -9.2609 C.2 1 noname -0.0425 52 C42 -2.6692 -2.6729 -10.6180 C.2 1 noname -0.0425 53 C43 -4.0458 -2.5400 -10.4786 C.2 1 noname -0.0344 54 H1 2.3359 1.7863 -0.1110 H 1 noname 0.0657 55 H2 5.1075 -0.9899 -1.5375 H 1 noname 0.0657 56 H3 1.2585 1.4573 -1.5080 H 1 noname 0.0908 57 H4 3.6339 -2.5712 -5.0661 H 1 noname 0.0632 58 H5 -0.6670 -0.1506 -5.4518 H 1 noname 0.0678 59 H6 2.1003 -3.0035 -6.9355 H 1 noname 0.0650 60 H7 9.0143 -1.9982 -2.6487 H 1 noname 0.0631 61 H8 8.7234 -1.7052 1.5051 H 1 noname 0.0631 62 H9 -0.0775 3.2748 2.9669 H 1 noname 0.0631 63 H10 3.9300 4.1771 3.7082 H 1 noname 0.0631 64 H11 8.5311 -1.4702 3.9044 H 1 noname 0.0631 65 H12 7.0799 2.4409 4.0513 H 1 noname 0.0631 66 H13 -4.1457 -1.5873 -7.2891 H 1 noname 0.0631 67 H14 -0.8226 -2.5062 -9.6421 H 1 noname 0.0631 68 H15 11.1154 -3.1563 -2.4199 H 1 noname 0.0622 69 H16 10.8245 -2.8633 1.7339 H 1 noname 0.0622 70 H17 -0.7481 4.8930 4.6222 H 1 noname 0.0622 71 H18 3.2595 5.7953 5.3636 H 1 noname 0.0622 72 H19 9.9617 -1.0101 5.7885 H 1 noname 0.0622 73 H20 8.5105 2.9010 5.9354 H 1 noname 0.0622 74 H21 12.0205 -3.5889 -0.2286 H 1 noname 0.0622 75 H22 0.9205 6.1532 5.8206 H 1 noname 0.0622 76 H23 9.9514 1.1755 6.8040 H 1 noname 0.0622 77 H24 -5.5960 -2.0454 -9.1586 H 1 noname 0.0622 78 H25 -2.2729 -2.9643 -11.5116 H 1 noname 0.0622 79 H26 -4.6596 -2.7339 -11.2698 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 20 1 3 2 18 1 4 2 26 1 5 3 19 1 6 3 27 1 7 4 21 1 8 4 28 1 9 5 14 2 10 6 24 1 11 6 32 1 12 7 26 2 13 8 27 2 14 9 28 2 15 10 32 2 16 11 12 1 17 11 14 1 18 11 20 2 19 12 16 2 20 12 17 1 21 13 14 1 22 13 15 2 23 13 22 1 24 15 23 1 25 16 19 1 26 16 54 1 27 17 18 2 28 17 55 1 29 18 21 1 30 19 21 2 31 20 56 1 32 22 25 2 33 22 57 1 34 23 24 2 35 23 58 1 36 24 25 1 37 25 59 1 38 26 29 1 39 27 30 1 40 28 31 1 41 29 34 2 42 29 35 1 43 30 36 2 44 30 37 1 45 31 38 2 46 31 39 1 47 32 33 1 48 33 40 2 49 33 41 1 50 34 42 1 51 34 60 1 52 35 43 2 53 35 61 1 54 36 44 1 55 36 62 1 56 37 45 2 57 37 63 1 58 38 46 1 59 38 64 1 60 39 47 2 61 39 65 1 62 40 51 1 63 40 66 1 64 41 52 2 65 41 67 1 66 42 48 2 67 42 68 1 68 43 48 1 69 43 69 1 70 44 49 2 71 44 70 1 72 45 49 1 73 45 71 1 74 46 50 2 75 46 72 1 76 47 50 1 77 47 73 1 78 48 74 1 79 49 75 1 80 50 76 1 81 51 53 2 82 51 77 1 83 52 53 1 84 52 78 1 85 53 79 1 @SUBSTRUCTURE 1 noname 1