@MOLECULE 77014447 98 102 1 SMALL USER_CHARGES @ATOM 1 O1 0.0914 3.1391 -3.0670 O.3 1 noname -0.3870 2 O2 0.2733 2.4522 -5.6981 O.3 1 noname -0.2050 3 O3 2.4790 -3.8296 3.0720 O.3 1 noname -0.3975 4 O4 0.6308 3.2190 -7.7854 O.2 1 noname -0.2540 5 C1 0.2484 0.3708 -1.3554 C.3 1 noname -0.0231 6 C2 0.4633 -1.1950 -1.6271 C.3 1 noname -0.0296 7 C3 1.3074 -1.9043 -0.4578 C.3 1 noname -0.0218 8 C4 1.5035 1.1022 -3.2262 C.3 1 noname -0.0095 9 C5 1.5573 1.1345 -1.6916 C.3 1 noname -0.0415 10 C6 -0.7706 1.0527 -2.3141 C.3 1 noname -0.0156 11 C7 0.0872 1.7437 -3.3952 C.3 1 noname 0.0921 12 C8 -0.2465 0.7198 0.0671 C.3 1 noname -0.0466 13 C9 0.8922 -1.4884 -3.1250 C.3 1 noname -0.0490 14 C10 0.6058 -1.5300 0.9386 C.3 1 noname 0.0293 15 C11 1.7854 -0.3668 -3.7446 C.3 1 noname -0.0473 16 C12 0.5547 0.0079 1.1714 C.3 1 noname -0.0452 17 C13 1.2984 -3.4772 -0.5857 C.3 1 noname -0.0409 18 C14 2.8461 -1.5283 -0.5302 C.3 1 noname -0.0588 19 C15 1.2513 -2.2569 2.0965 C.2 1 noname -0.0043 20 C16 -0.5289 1.6947 -4.8042 C.3 1 noname 0.0855 21 C17 1.8969 -4.2572 0.6327 C.3 1 noname 0.0505 22 C18 1.8948 -3.4836 1.9119 C.2 1 noname 0.0265 23 C19 1.4715 -1.8952 3.4293 C.2 1 noname -0.0007 24 C20 2.2459 -2.8879 4.0195 C.2 1 noname 0.0206 25 C21 -0.0753 2.5522 -6.9985 C.2 1 noname 0.1407 26 C22 -1.2772 1.8817 -7.4857 C.3 1 noname 0.0337 27 C23 -0.8955 0.8809 -8.5783 C.3 1 noname -0.0439 28 C24 -2.1551 0.1782 -9.0888 C.3 1 noname -0.0528 29 C25 -1.7734 -0.8226 -10.1814 C.3 1 noname -0.0533 30 C26 -3.0329 -1.5253 -10.6919 C.3 1 noname -0.0533 31 C27 -2.6512 -2.5260 -11.7845 C.3 1 noname -0.0533 32 C28 -3.9107 -3.2288 -12.2950 C.3 1 noname -0.0533 33 C29 -3.5291 -4.2295 -13.3876 C.3 1 noname -0.0533 34 C30 -4.7886 -4.9322 -13.8982 C.3 1 noname -0.0533 35 C31 -4.4069 -5.9330 -14.9907 C.3 1 noname -0.0533 36 C32 -5.6664 -6.6357 -15.5013 C.3 1 noname -0.0533 37 C33 -5.2847 -7.6364 -16.5939 C.3 1 noname -0.0533 38 C34 -6.5443 -8.3392 -17.1044 C.3 1 noname -0.0535 39 C35 -6.1626 -9.3399 -18.1970 C.3 1 noname -0.0561 40 C36 -7.4221 -10.0426 -18.7075 C.3 1 noname -0.0654 41 H1 -0.5281 -1.6576 -1.5626 H 1 noname 0.0314 42 H2 2.2814 1.7560 -3.6208 H 1 noname 0.0333 43 H3 1.4753 2.1653 -1.3468 H 1 noname 0.0276 44 H4 2.4556 0.6847 -1.2688 H 1 noname 0.0276 45 H5 -1.3973 0.2918 -2.7791 H 1 noname 0.0302 46 H6 -1.3796 1.8056 -1.8137 H 1 noname 0.0302 47 H7 -1.3012 0.4603 0.1587 H 1 noname 0.0272 48 H8 -0.2150 1.7987 0.2194 H 1 noname 0.0272 49 H9 0.0012 -1.6236 -3.7382 H 1 noname 0.0270 50 H10 1.4085 -2.4467 -3.1816 H 1 noname 0.0270 51 H11 -0.4595 -1.8617 0.9010 H 1 noname 0.0358 52 H12 1.6985 -0.3917 -4.8309 H 1 noname 0.0270 53 H13 2.8220 -0.5767 -3.4812 H 1 noname 0.0270 54 H14 0.1000 0.2137 2.1404 H 1 noname 0.0273 55 H15 1.5845 0.3650 1.1741 H 1 noname 0.0273 56 H16 0.2810 -3.8207 -0.7727 H 1 noname 0.0276 57 H17 1.8365 -3.7632 -1.4895 H 1 noname 0.0276 58 H18 3.3807 -2.0283 0.2775 H 1 noname 0.0236 59 H19 2.9616 -0.4491 -0.4289 H 1 noname 0.0236 60 H20 3.2538 -1.8489 -1.4888 H 1 noname 0.0236 61 H21 -1.5350 2.1129 -4.7756 H 1 noname 0.0603 62 H22 -0.5749 0.6603 -5.1448 H 1 noname 0.0603 63 H23 1.3500 -5.1898 0.7712 H 1 noname 0.0337 64 H24 2.9333 -4.5383 0.4459 H 1 noname 0.0337 65 H25 0.7152 3.6115 -3.6570 H 1 noname 0.2109 66 H26 1.1253 -1.0522 3.8875 H 1 noname 0.0647 67 H27 2.5766 -2.9047 4.9843 H 1 noname 0.0900 68 H28 -1.9654 2.6213 -7.8948 H 1 noname 0.0372 69 H29 -1.7583 1.3543 -6.6619 H 1 noname 0.0372 70 H30 -0.4145 1.4083 -9.4020 H 1 noname 0.0272 71 H31 -0.2074 0.1412 -8.1691 H 1 noname 0.0272 72 H32 -2.8433 0.9179 -9.4979 H 1 noname 0.0267 73 H33 -2.6361 -0.3492 -8.2650 H 1 noname 0.0267 74 H34 -1.2923 -0.2952 -11.0051 H 1 noname 0.0266 75 H35 -1.0852 -1.5622 -9.7722 H 1 noname 0.0266 76 H36 -3.7211 -0.7856 -11.1011 H 1 noname 0.0266 77 H37 -3.5140 -2.0526 -9.8682 H 1 noname 0.0266 78 H38 -2.1702 -1.9987 -12.6083 H 1 noname 0.0266 79 H39 -1.9630 -3.2657 -11.3754 H 1 noname 0.0266 80 H40 -4.5989 -2.4891 -12.7042 H 1 noname 0.0266 81 H41 -4.3918 -3.7561 -11.4713 H 1 noname 0.0266 82 H42 -3.0480 -3.7022 -14.2114 H 1 noname 0.0266 83 H43 -2.8409 -4.9692 -12.9785 H 1 noname 0.0266 84 H44 -5.4768 -4.1926 -14.3073 H 1 noname 0.0266 85 H45 -5.2696 -5.4596 -13.0744 H 1 noname 0.0266 86 H46 -3.9258 -5.4056 -15.8145 H 1 noname 0.0266 87 H47 -3.7187 -6.6726 -14.5816 H 1 noname 0.0266 88 H48 -6.3546 -5.8960 -15.9104 H 1 noname 0.0266 89 H49 -6.1475 -7.1630 -14.6775 H 1 noname 0.0266 90 H50 -4.8037 -7.1091 -17.4176 H 1 noname 0.0266 91 H51 -4.5965 -8.3761 -16.1847 H 1 noname 0.0266 92 H52 -7.2324 -7.5995 -17.5135 H 1 noname 0.0266 93 H53 -7.0253 -8.8665 -16.2806 H 1 noname 0.0266 94 H54 -5.6815 -8.8126 -19.0207 H 1 noname 0.0264 95 H55 -5.4744 -10.0796 -17.7878 H 1 noname 0.0264 96 H56 -7.1502 -10.7556 -19.4859 H 1 noname 0.0230 97 H57 -8.1103 -9.3030 -19.1167 H 1 noname 0.0230 98 H58 -7.9031 -10.5700 -17.8838 H 1 noname 0.0230 @BOND 1 11 1 1 2 1 65 1 3 2 20 1 4 2 25 1 5 3 22 1 6 3 24 1 7 4 25 2 8 5 6 1 9 5 9 1 10 5 10 1 11 5 12 1 12 6 7 1 13 6 13 1 14 6 41 1 15 7 14 1 16 7 17 1 17 7 18 1 18 8 9 1 19 8 11 1 20 8 15 1 21 8 42 1 22 9 43 1 23 9 44 1 24 10 11 1 25 10 45 1 26 10 46 1 27 11 20 1 28 12 16 1 29 12 47 1 30 12 48 1 31 13 15 1 32 13 49 1 33 13 50 1 34 14 16 1 35 14 19 1 36 14 51 1 37 15 52 1 38 15 53 1 39 16 54 1 40 16 55 1 41 17 21 1 42 17 56 1 43 17 57 1 44 18 58 1 45 18 59 1 46 18 60 1 47 19 22 2 48 19 23 1 49 20 61 1 50 20 62 1 51 21 22 1 52 21 63 1 53 21 64 1 54 23 24 2 55 23 66 1 56 24 67 1 57 25 26 1 58 26 27 1 59 26 68 1 60 26 69 1 61 27 28 1 62 27 70 1 63 27 71 1 64 28 29 1 65 28 72 1 66 28 73 1 67 29 30 1 68 29 74 1 69 29 75 1 70 30 31 1 71 30 76 1 72 30 77 1 73 31 32 1 74 31 78 1 75 31 79 1 76 32 33 1 77 32 80 1 78 32 81 1 79 33 34 1 80 33 82 1 81 33 83 1 82 34 35 1 83 34 84 1 84 34 85 1 85 35 36 1 86 35 86 1 87 35 87 1 88 36 37 1 89 36 88 1 90 36 89 1 91 37 38 1 92 37 90 1 93 37 91 1 94 38 39 1 95 38 92 1 96 38 93 1 97 39 40 1 98 39 94 1 99 39 95 1 100 40 96 1 101 40 97 1 102 40 98 1 @SUBSTRUCTURE 1 noname 1