@MOLECULE 71311610 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7804 -1.7433 -0.6934 O.3 1 noname -0.2540 2 O2 3.6224 -2.8732 -1.5908 O.3 1 noname -0.3870 3 O3 -0.0146 -3.9328 -3.0381 O.2 1 noname -0.2882 4 O4 -2.1944 0.3764 0.7286 O.3 1 noname -0.2426 5 O5 -3.3938 -0.3848 2.5534 O.3 1 noname -0.3328 6 O6 0.1587 0.1458 3.1197 O.3 1 noname -0.3849 7 O7 -0.9930 1.6363 5.3006 O.3 1 noname -0.3873 8 O8 -3.8342 0.6706 5.7130 O.3 1 noname -0.3869 9 O9 -5.0905 1.6368 1.3157 O.3 1 noname -0.2098 10 O10 -3.8199 2.9214 2.6603 O.2 1 noname -0.2442 11 N1 4.2207 -0.9227 0.6383 N.3 1 noname -0.2934 12 C1 1.6774 -1.7950 -0.5060 C.3 1 noname 0.0636 13 C2 2.9162 -1.6370 -1.4820 C.3 1 noname 0.0938 14 C3 3.8547 -0.5653 -0.7723 C.3 1 noname 0.0438 15 C4 0.3854 -2.5300 -1.0417 C.3 1 noname 0.1351 16 C5 2.0853 -2.2967 0.9284 C.3 1 noname -0.0247 17 C6 1.0896 -0.4677 -0.3499 C.2 1 noname -0.0102 18 C7 2.5345 -1.3415 -2.9720 C.3 1 noname -0.0146 19 C8 3.1937 0.8491 -0.6164 C.3 1 noname 0.0188 20 C9 3.5737 -2.0874 1.3036 C.3 1 noname 0.0000 21 C10 1.7594 0.7913 -0.2978 C.2 1 noname -0.0475 22 C11 1.1141 -1.7794 -3.4356 C.3 1 noname 0.0117 23 C12 0.4424 -2.8707 -2.5631 C.2 1 noname 0.1546 24 C13 -0.2981 -0.5355 -0.3438 C.2 1 noname 0.0364 25 C14 5.6735 -1.0434 0.7492 C.3 1 noname 0.0165 26 C15 1.0092 1.9829 -0.0724 C.2 1 noname -0.0604 27 C16 -1.0058 0.5950 0.1179 C.2 1 noname 0.0241 28 C17 -0.3993 1.8744 0.1622 C.2 1 noname -0.0187 29 C18 6.2833 0.2019 0.3995 C.2 1 noname -0.0860 30 C19 -2.0389 -0.1274 2.0885 C.3 1 noname 0.1929 31 C20 -1.1432 0.7105 3.0684 C.3 1 noname 0.1338 32 C21 7.0385 0.8447 1.2857 C.2 1 noname -0.0934 33 C22 -1.7453 0.7457 4.4899 C.3 1 noname 0.1139 34 C23 -3.2346 1.1549 4.5204 C.3 1 noname 0.1186 35 C24 -4.0551 0.6721 3.2963 C.3 1 noname 0.1743 36 C25 -4.3151 1.8017 2.4085 C.2 1 noname 0.1515 37 H1 4.7806 -0.4447 -1.3325 H 1 noname 0.0501 38 H2 0.2169 -3.4826 -0.5356 H 1 noname 0.0702 39 H3 1.4517 -1.8176 1.6747 H 1 noname 0.0291 40 H4 1.9116 -3.3710 0.9902 H 1 noname 0.0291 41 H5 2.6732 -0.2804 -3.1791 H 1 noname 0.0301 42 H6 3.2699 -1.8816 -3.5683 H 1 noname 0.0301 43 H7 3.3397 1.4213 -1.5326 H 1 noname 0.0333 44 H8 3.7162 1.4545 0.1242 H 1 noname 0.0333 45 H9 3.6648 -1.9849 2.3849 H 1 noname 0.0431 46 H10 4.1249 -2.9674 0.9724 H 1 noname 0.0431 47 H11 0.4641 -0.9061 -3.4893 H 1 noname 0.0348 48 H12 1.1461 -2.1168 -4.4716 H 1 noname 0.0348 49 H13 3.0221 -3.5622 -1.9449 H 1 noname 0.2109 50 H14 5.9394 -1.3030 1.7739 H 1 noname 0.0474 51 H15 6.0260 -1.8228 0.0737 H 1 noname 0.0474 52 H16 1.4668 2.8945 -0.0781 H 1 noname 0.0626 53 H17 -0.9573 2.7055 0.3581 H 1 noname 0.0651 54 H18 6.1433 0.5857 -0.5023 H 1 noname 0.0583 55 H19 -1.5541 -1.1029 2.0961 H 1 noname 0.0956 56 H20 -1.1008 1.7400 2.7130 H 1 noname 0.0682 57 H21 7.1785 0.4610 2.1875 H 1 noname 0.0535 58 H22 7.4606 1.7068 1.0436 H 1 noname 0.0535 59 H23 -1.6957 -0.2622 4.9018 H 1 noname 0.0658 60 H24 -3.2798 2.2439 4.5036 H 1 noname 0.0662 61 H25 -5.0407 0.3390 3.6214 H 1 noname 0.0743 62 H26 0.7178 0.6688 3.7314 H 1 noname 0.2108 63 H27 -1.3751 1.6587 6.2028 H 1 noname 0.2106 64 H28 -3.3742 1.0538 6.4889 H 1 noname 0.2107 65 H29 -4.9361 2.1849 0.5181 H 1 noname 0.2214 @BOND 1 1 15 1 2 1 24 1 3 13 2 1 4 2 49 1 5 3 23 2 6 4 27 1 7 30 4 1 8 5 30 1 9 5 35 1 10 31 6 1 11 6 62 1 12 33 7 1 13 7 63 1 14 34 8 1 15 8 64 1 16 9 36 1 17 9 65 1 18 10 36 2 19 11 14 1 20 11 20 1 21 11 25 1 22 12 13 1 23 12 15 1 24 12 16 1 25 12 17 1 26 13 14 1 27 13 18 1 28 14 19 1 29 14 37 1 30 15 23 1 31 15 38 1 32 16 20 1 33 16 39 1 34 16 40 1 35 17 21 2 36 17 24 1 37 18 22 1 38 18 41 1 39 18 42 1 40 19 21 1 41 19 43 1 42 19 44 1 43 20 45 1 44 20 46 1 45 21 26 1 46 22 23 1 47 22 47 1 48 22 48 1 49 24 27 2 50 25 29 1 51 25 50 1 52 25 51 1 53 26 28 2 54 26 52 1 55 27 28 1 56 28 53 1 57 29 32 2 58 29 54 1 59 30 31 1 60 30 55 1 61 31 33 1 62 31 56 1 63 32 57 1 64 32 58 1 65 33 34 1 66 33 59 1 67 34 35 1 68 34 60 1 69 35 36 1 70 35 61 1 @SUBSTRUCTURE 1 noname 1