@MOLECULE 72941692 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.1054 -4.1009 -0.9095 O.2 1 noname -0.2883 2 O2 1.7329 0.8337 -0.8762 O.3 1 noname -0.2138 3 O3 3.0547 0.6192 -2.7457 O.2 1 noname -0.2493 4 O4 6.7950 -4.3617 -1.2738 O.3 1 noname -0.2024 5 O5 7.4161 -2.5379 0.0007 O.2 1 noname -0.2478 6 N1 2.2587 -2.3917 -2.1494 N.3 1 noname -0.0531 7 N2 4.9810 -1.3816 -1.0622 N.3 1 noname -0.2949 8 C1 1.5132 -2.3114 -4.3581 C.3 1 noname -0.0232 9 C2 1.8352 -3.2867 -3.2040 C.3 1 noname 0.0209 10 C3 0.8224 -1.1404 -3.6498 C.3 1 noname -0.0231 11 C4 1.5134 -1.1312 -2.2448 C.3 1 noname 0.1034 12 C5 0.7258 -3.0150 -5.4917 C.3 1 noname -0.0488 13 C6 2.7636 -4.4203 -3.7787 C.3 1 noname -0.0367 14 C7 1.5338 -4.2140 -6.0556 C.3 1 noname -0.0529 15 C8 2.0578 -5.1638 -4.9427 C.3 1 noname -0.0518 16 C9 3.0624 -2.8786 -1.1004 C.2 1 noname 0.0551 17 C10 2.1650 0.1568 -1.9885 C.2 1 noname 0.1441 18 C11 4.0170 -2.1566 -0.2051 C.3 1 noname 0.0794 19 C12 3.3643 -1.2965 0.8928 C.3 1 noname -0.0412 20 C13 5.9730 -2.1628 -1.8665 C.3 1 noname 0.0945 21 C14 6.8683 -1.2501 -2.7480 C.3 1 noname -0.0284 22 C15 6.8114 -3.0231 -0.9987 C.2 1 noname 0.1489 23 C16 6.1657 -0.5183 -3.9129 C.3 1 noname -0.0541 24 C17 7.1594 0.2955 -4.7535 C.3 1 noname -0.0653 25 C18 7.2125 -5.4604 -0.4670 C.3 1 noname 0.0536 26 C19 6.0536 -6.4641 -0.4570 C.3 1 noname -0.0409 27 H1 2.4580 -1.9333 -4.7729 H 1 noname 0.0319 28 H2 0.9135 -3.7672 -2.8389 H 1 noname 0.0475 29 H3 -0.2612 -1.3038 -3.5581 H 1 noname 0.0291 30 H4 0.9744 -0.2307 -4.2460 H 1 noname 0.0291 31 H5 0.7080 -1.2309 -1.5042 H 1 noname 0.0580 32 H6 -0.2311 -3.3726 -5.1060 H 1 noname 0.0270 33 H7 0.5348 -2.2933 -6.2851 H 1 noname 0.0270 34 H8 2.9843 -5.1748 -3.0251 H 1 noname 0.0283 35 H9 3.7145 -4.0053 -4.1233 H 1 noname 0.0283 36 H10 0.8916 -4.7836 -6.7329 H 1 noname 0.0267 37 H11 2.3831 -3.8433 -6.6369 H 1 noname 0.0267 38 H12 1.2093 -5.7219 -4.5370 H 1 noname 0.0267 39 H13 2.7530 -5.8825 -5.3818 H 1 noname 0.0267 40 H14 4.6036 -2.8792 0.4054 H 1 noname 0.0559 41 H15 5.5036 -0.7339 -0.4683 H 1 noname 0.1237 42 H16 2.5299 -1.7654 1.4382 H 1 noname 0.0251 43 H17 3.1159 -0.3119 0.5457 H 1 noname 0.0251 44 H18 4.1545 -1.1176 1.6219 H 1 noname 0.0251 45 H19 2.2070 1.6249 -0.5328 H 1 noname 0.2213 46 H20 5.4417 -2.8295 -2.5564 H 1 noname 0.0574 47 H21 7.3783 -0.5224 -2.1167 H 1 noname 0.0288 48 H22 7.6368 -1.8665 -3.2144 H 1 noname 0.0288 49 H23 5.3979 0.1450 -3.5148 H 1 noname 0.0264 50 H24 5.6769 -1.2582 -4.5468 H 1 noname 0.0264 51 H25 6.6268 0.7953 -5.5626 H 1 noname 0.0230 52 H26 7.6440 1.0407 -4.1227 H 1 noname 0.0230 53 H27 7.9129 -0.3716 -5.1721 H 1 noname 0.0230 54 H28 7.4018 -5.1138 0.5490 H 1 noname 0.0570 55 H29 8.0858 -5.9440 -0.9045 H 1 noname 0.0570 56 H30 6.3258 -7.3273 0.1505 H 1 noname 0.0254 57 H31 5.1661 -5.9902 -0.0379 H 1 noname 0.0254 58 H32 5.8452 -6.7885 -1.4765 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 27 1 18 9 13 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 18 1 37 18 19 1 38 18 40 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 22 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 26 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1