@MOLECULE 119081372 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2395 0.3831 3.7501 O.3 1 noname -0.3810 2 O2 -4.1241 2.2736 -0.8663 O.3 1 noname -0.3926 3 O3 -8.6135 1.0441 3.2580 O.2 1 noname -0.2780 4 O4 -6.6229 3.0050 4.5623 O.3 1 noname -0.3883 5 N1 1.3791 -2.2926 1.5134 N.3 1 noname -0.0219 6 N2 1.8106 -1.6830 2.5797 N.2 1 noname -0.2992 7 N3 3.7845 -5.3250 2.2443 N.3 1 noname -0.3165 8 C1 -5.9793 0.5845 1.4406 C.3 1 noname 0.0094 9 C2 -5.1962 -0.7357 1.0754 C.3 1 noname -0.0291 10 C3 -4.1508 -0.5827 -0.0819 C.3 1 noname -0.0315 11 C4 -3.0963 0.4908 0.5033 C.3 1 noname -0.0026 12 C5 -6.3812 0.1516 2.9114 C.3 1 noname 0.1333 13 C6 -5.1207 1.9000 1.3288 C.3 1 noname -0.0178 14 C7 -6.1734 -1.8753 1.4184 C.3 1 noname -0.0437 15 C8 -1.5612 0.3391 0.0787 C.3 1 noname -0.0015 16 C9 -6.7143 -1.4032 2.7984 C.3 1 noname -0.0071 17 C10 -3.8125 1.8841 0.4690 C.3 1 noname 0.0587 18 C11 -3.5364 -1.9270 -0.5482 C.3 1 noname -0.0460 19 C12 -7.1587 0.9085 0.4601 C.3 1 noname -0.0561 20 C13 -1.3499 -1.0317 -0.4991 C.2 1 noname -0.0492 21 C14 -2.2789 -1.6735 -1.4022 C.3 1 noname -0.0308 22 C15 -0.6021 0.6932 1.3008 C.3 1 noname 0.0306 23 C16 -7.4384 0.9836 3.6799 C.2 1 noname 0.1743 24 C17 -1.0671 1.3686 -0.9644 C.3 1 noname -0.0552 25 C18 -6.1142 -2.3639 3.8505 C.3 1 noname -0.0593 26 C19 -0.3913 -1.8776 -0.1168 C.2 1 noname -0.0366 27 C20 0.3091 -0.4003 1.6840 C.2 1 noname 0.0048 28 C21 0.4305 -1.5583 0.9385 C.2 1 noname -0.0736 29 C22 -7.0622 1.6968 4.8970 C.3 1 noname 0.1047 30 C23 1.1801 -0.5028 2.7613 C.2 1 noname 0.0212 31 C24 1.7486 -3.5638 1.0501 C.3 1 noname -0.0206 32 C25 1.3473 -4.5618 2.1683 C.3 1 noname -0.0198 33 C26 3.1933 -3.5641 0.4654 C.3 1 noname -0.0198 34 C27 3.9458 -4.8704 0.8339 C.3 1 noname -0.0030 35 C28 2.5841 -4.9124 3.0213 C.3 1 noname -0.0030 36 H1 -4.4937 -1.0508 1.8545 H 1 noname 0.0312 37 H2 -4.6463 -0.1870 -0.9766 H 1 noname 0.0310 38 H3 -3.0192 0.3253 1.5857 H 1 noname 0.0341 39 H4 -5.7577 2.7234 1.0058 H 1 noname 0.0300 40 H5 -4.7711 2.0792 2.3455 H 1 noname 0.0300 41 H6 -6.9874 -1.8864 0.6935 H 1 noname 0.0273 42 H7 -5.7088 -2.8611 1.4419 H 1 noname 0.0273 43 H8 -3.1422 2.6507 0.8682 H 1 noname 0.0603 44 H9 -7.7863 -1.5923 2.8124 H 1 noname 0.0334 45 H10 -4.2705 -2.4772 -1.1368 H 1 noname 0.0273 46 H11 -3.2225 -2.4699 0.3433 H 1 noname 0.0273 47 H12 -7.6500 1.8294 0.7744 H 1 noname 0.0237 48 H13 -7.8782 0.0898 0.4741 H 1 noname 0.0237 49 H14 -6.7681 1.0317 -0.5500 H 1 noname 0.0237 50 H15 -2.5240 -0.9916 -2.2164 H 1 noname 0.0313 51 H16 -1.8962 -2.6432 -1.7208 H 1 noname 0.0313 52 H17 -1.2034 0.9837 2.1623 H 1 noname 0.0326 53 H18 -0.0290 1.5991 1.1035 H 1 noname 0.0326 54 H19 -0.0162 1.1842 -1.1873 H 1 noname 0.0239 55 H20 -1.6547 1.2715 -1.8773 H 1 noname 0.0239 56 H21 -1.1822 2.3757 -0.5636 H 1 noname 0.0239 57 H22 -6.4339 -3.3836 3.6356 H 1 noname 0.0234 58 H23 -6.4595 -2.0766 4.8437 H 1 noname 0.0234 59 H24 -5.0262 -2.3089 3.8141 H 1 noname 0.0234 60 H25 -4.4839 -0.1515 3.4281 H 1 noname 0.2115 61 H26 -4.5700 3.1463 -0.8565 H 1 noname 0.2104 62 H27 -0.2714 -2.7368 -0.5939 H 1 noname 0.0642 63 H28 -7.9240 1.7618 5.5612 H 1 noname 0.0647 64 H29 -6.2567 1.1602 5.3984 H 1 noname 0.0647 65 H30 1.3138 0.1650 3.5206 H 1 noname 0.0859 66 H31 1.1030 -3.7731 0.1972 H 1 noname 0.0527 67 H32 -6.3703 3.4838 5.3793 H 1 noname 0.2106 68 H33 0.5849 -4.1094 2.8025 H 1 noname 0.0299 69 H34 3.1464 -3.4655 -0.6191 H 1 noname 0.0299 70 H35 3.7307 -2.7396 0.9338 H 1 noname 0.0299 71 H36 1.0065 -5.4785 1.6870 H 1 noname 0.0299 72 H37 2.3244 -5.6965 3.7326 H 1 noname 0.0428 73 H38 2.8630 -3.9918 3.5339 H 1 noname 0.0428 74 H39 3.6403 -5.6688 0.1576 H 1 noname 0.0428 75 H40 5.0069 -4.7428 0.6198 H 1 noname 0.0428 76 H41 4.6282 -5.0973 2.7742 H 1 noname 0.1222 @BOND 1 12 1 1 2 1 60 1 3 17 2 1 4 2 61 1 5 3 23 2 6 4 29 1 7 4 67 1 8 5 6 1 9 5 28 1 10 5 31 1 11 6 30 2 12 7 34 1 13 7 35 1 14 7 76 1 15 8 9 1 16 8 12 1 17 8 13 1 18 8 19 1 19 9 10 1 20 9 14 1 21 9 36 1 22 10 11 1 23 10 18 1 24 10 37 1 25 11 15 1 26 11 17 1 27 11 38 1 28 12 16 1 29 12 23 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 16 1 34 14 41 1 35 14 42 1 36 15 20 1 37 15 22 1 38 15 24 1 39 16 25 1 40 16 44 1 41 17 43 1 42 18 21 1 43 18 45 1 44 18 46 1 45 19 47 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 26 2 50 21 50 1 51 21 51 1 52 22 27 1 53 22 52 1 54 22 53 1 55 23 29 1 56 24 54 1 57 24 55 1 58 24 56 1 59 25 57 1 60 25 58 1 61 25 59 1 62 26 28 1 63 26 62 1 64 27 28 2 65 27 30 1 66 29 63 1 67 29 64 1 68 30 65 1 69 31 32 1 70 31 33 1 71 31 66 1 72 32 35 1 73 32 68 1 74 32 71 1 75 33 34 1 76 33 69 1 77 33 70 1 78 34 74 1 79 34 75 1 80 35 72 1 81 35 73 1 @SUBSTRUCTURE 1 noname 1