@MOLECULE 92135791 73 72 1 SMALL USER_CHARGES @ATOM 1 O1 10.0788 -8.6172 -1.1578 O.3 1 noname 0.0000 2 O2 4.7934 -9.8243 2.7241 O.3 1 noname 0.0000 3 O3 5.3278 -8.3791 -3.7589 O.3 1 noname 0.0000 4 O4 5.7144 -9.8048 -2.1658 O.2 1 noname 0.0000 5 N1 6.4380 -7.8281 -0.1373 N.3 1 noname 0.0000 6 C1 6.7162 -6.5259 0.5991 C.3 1 noname 0.0000 7 C2 7.7895 -8.5447 -0.2626 C.3 1 noname 0.0000 8 C3 5.4182 -8.6783 0.6360 C.3 1 noname 0.0000 9 C4 5.8475 -7.5109 -1.5152 C.3 1 noname 0.0000 10 C5 5.4741 -5.6617 0.8592 C.3 1 noname 0.0000 11 C6 5.8543 -4.4430 1.6781 C.3 1 noname 0.0000 12 C7 8.9290 -7.8080 -1.0374 C.3 1 noname 0.0000 13 C8 5.8045 -9.0725 2.0906 C.3 1 noname 0.0000 14 C9 4.5335 -3.6735 1.7730 C.3 1 noname 0.0000 15 C10 5.6355 -8.6137 -2.4745 C.2 1 noname 0.0000 16 C11 4.7734 -2.3839 2.5912 C.3 1 noname 0.0000 17 C12 3.5161 -1.4843 2.7817 C.3 1 noname 0.0000 18 C13 3.9340 -0.2724 3.6047 C.3 1 noname 0.0000 19 C14 2.6905 0.5583 3.7596 C.3 1 noname 0.0000 20 C15 2.9349 1.7513 4.5223 C.2 1 noname 0.0000 21 C16 1.9675 2.6445 4.7898 C.2 1 noname 0.0000 22 C17 0.5983 2.5294 4.3353 C.3 1 noname 0.0000 23 C18 0.1623 3.5644 3.4232 C.2 1 noname 0.0000 24 C19 -1.0467 3.5539 2.8538 C.2 1 noname 0.0000 25 C20 -2.0869 2.5205 3.0688 C.3 1 noname 0.0000 26 C21 -2.2648 1.7055 1.8752 C.2 1 noname 0.0000 27 C22 -1.9743 0.4035 1.6907 C.2 1 noname 0.0000 28 C23 -1.3639 -0.5612 2.6101 C.3 1 noname 0.0000 29 C24 -2.3693 -1.6446 3.0840 C.3 1 noname 0.0000 30 H1 7.2101 -6.6899 1.5647 H 1 noname 0.0000 31 H2 7.3845 -5.8603 0.0404 H 1 noname 0.0000 32 H3 7.6543 -9.5227 -0.7386 H 1 noname 0.0000 33 H4 8.2418 -8.7289 0.7228 H 1 noname 0.0000 34 H5 4.4426 -8.1817 0.7028 H 1 noname 0.0000 35 H6 5.2054 -9.6185 0.1169 H 1 noname 0.0000 36 H7 4.8627 -7.0333 -1.4509 H 1 noname 0.0000 37 H8 6.4751 -6.8011 -2.0419 H 1 noname 0.0000 38 H9 4.6949 -6.1803 1.4168 H 1 noname 0.0000 39 H10 5.0678 -5.3120 -0.0890 H 1 noname 0.0000 40 H11 6.2086 -4.7155 2.6793 H 1 noname 0.0000 41 H12 6.6072 -3.8261 1.1753 H 1 noname 0.0000 42 H13 8.6422 -7.5300 -2.0421 H 1 noname 0.0000 43 H14 9.2639 -6.9169 -0.5205 H 1 noname 0.0000 44 H15 6.0087 -8.2308 2.7423 H 1 noname 0.0000 45 H16 6.6757 -9.7056 2.0752 H 1 noname 0.0000 46 H17 3.7538 -4.2573 2.2797 H 1 noname 0.0000 47 H18 4.1577 -3.3811 0.7832 H 1 noname 0.0000 48 H19 5.1558 -2.6718 3.5772 H 1 noname 0.0000 49 H20 5.5537 -1.8001 2.0894 H 1 noname 0.0000 50 H21 2.7469 -2.0799 3.2849 H 1 noname 0.0000 51 H22 3.1476 -1.2027 1.7895 H 1 noname 0.0000 52 H23 10.7079 -8.0224 -1.6230 H 1 noname 0.0000 53 H24 5.2133 -10.0557 3.5820 H 1 noname 0.0000 54 H25 4.3057 -0.5963 4.5848 H 1 noname 0.0000 55 H26 4.7097 0.2917 3.0724 H 1 noname 0.0000 56 H27 1.9245 -0.0646 4.2505 H 1 noname 0.0000 57 H28 2.3300 0.8193 2.7527 H 1 noname 0.0000 58 H29 3.8409 1.9309 4.8851 H 1 noname 0.0000 59 H30 2.2111 3.4271 5.3462 H 1 noname 0.0000 60 H31 -0.0336 2.4624 5.2306 H 1 noname 0.0000 61 H32 0.4395 1.6166 3.7722 H 1 noname 0.0000 62 H33 0.8098 4.2804 3.1617 H 1 noname 0.0000 63 H34 -1.2334 4.2873 2.2006 H 1 noname 0.0000 64 H35 -3.0261 3.0369 3.3254 H 1 noname 0.0000 65 H36 -1.8917 1.8493 3.9210 H 1 noname 0.0000 66 H37 -2.6598 2.1701 1.0809 H 1 noname 0.0000 67 H38 -2.1519 0.0348 0.7745 H 1 noname 0.0000 68 H39 -0.9423 -0.1152 3.5081 H 1 noname 0.0000 69 H40 -0.6101 -1.1207 2.0561 H 1 noname 0.0000 70 H41 -1.8673 -2.3340 3.7628 H 1 noname 0.0000 71 H42 -3.2013 -1.1667 3.6012 H 1 noname 0.0000 72 H43 -2.7453 -2.1938 2.2208 H 1 noname 0.0000 73 H44 5.1646 -9.1645 -4.3378 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 52 1 3 2 13 1 4 2 53 1 5 3 15 1 6 3 73 1 7 4 15 2 8 5 6 1 9 5 7 1 10 5 8 1 11 5 9 1 12 6 10 1 13 6 30 1 14 6 31 1 15 7 12 1 16 7 32 1 17 7 33 1 18 8 13 1 19 8 34 1 20 8 35 1 21 9 15 1 22 9 36 1 23 9 37 1 24 10 11 1 25 10 38 1 26 10 39 1 27 11 14 1 28 11 40 1 29 11 41 1 30 12 42 1 31 12 43 1 32 13 44 1 33 13 45 1 34 14 16 1 35 14 46 1 36 14 47 1 37 16 17 1 38 16 48 1 39 16 49 1 40 17 18 1 41 17 50 1 42 17 51 1 43 18 19 1 44 18 54 1 45 18 55 1 46 19 20 1 47 19 56 1 48 19 57 1 49 20 21 2 50 20 58 1 51 21 22 1 52 21 59 1 53 22 23 1 54 22 60 1 55 22 61 1 56 23 24 2 57 23 62 1 58 24 25 1 59 24 63 1 60 25 26 1 61 25 64 1 62 25 65 1 63 26 27 2 64 26 66 1 65 27 28 1 66 27 67 1 67 28 29 1 68 28 68 1 69 28 69 1 70 29 70 1 71 29 71 1 72 29 72 1 @SUBSTRUCTURE 1 noname 1