@MOLECULE 50320103 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.8076 -1.4800 -1.4002 O.2 1 noname -0.2814 2 C1 1.1566 -0.4130 -1.3820 C.2 1 noname 0.1035 3 C2 -0.0714 -0.0593 -0.7222 C.2 1 noname 0.0281 4 C3 1.3956 0.8654 -2.0183 C.2 1 noname 0.0583 5 C4 -0.5416 1.1567 -1.2595 C.2 1 noname 0.0454 6 C5 -0.7483 -0.7685 0.3055 C.2 1 noname 0.0202 7 O2 0.3114 1.6397 -2.2020 O.3 1 noname -0.1845 8 C6 2.5967 1.3291 -2.4205 C.2 1 noname 0.0302 9 C7 -1.7649 1.7382 -0.8123 C.2 1 noname -0.0014 10 C8 -1.9660 -0.1866 0.7654 C.2 1 noname -0.0134 11 C9 3.8880 0.8218 -2.2871 C.2 1 noname -0.0118 12 C10 -2.4690 1.0372 0.2152 C.2 1 noname -0.0031 13 N1 -2.6572 -0.7993 1.7362 N.3 1 noname -0.1378 14 C11 4.9274 0.9061 -3.2442 C.2 1 noname -0.0747 15 C12 4.4592 0.1474 -1.1916 C.2 1 noname -0.0142 16 C13 -3.4019 -0.0785 2.5857 C.2 1 noname 0.0373 17 N2 6.0664 0.3918 -2.7374 N.3 1 noname -0.0509 18 C14 4.8814 1.2609 -4.6138 C.2 1 noname 0.0138 19 C15 5.8063 -0.1054 -1.5314 C.2 1 noname -0.0835 20 C16 3.9450 -0.2617 0.0738 C.2 1 noname -0.0024 21 O3 -4.0466 -0.6500 3.4913 O.2 1 noname -0.2749 22 N3 -3.4554 1.2549 2.4644 N.3 1 noname -0.0607 23 C17 5.9652 1.5208 -5.4577 C.2 1 noname 0.0294 24 C18 3.7749 1.2215 -5.4552 C.2 1 noname -0.0653 25 C19 6.7061 -0.8112 -0.6807 C.2 1 noname -0.0315 26 C20 4.8263 -0.9574 0.9529 C.2 1 noname 0.0096 27 C21 -4.2389 2.0133 3.3582 C.3 1 noname -0.0076 28 N4 5.4821 1.6535 -6.7008 N.2 1 noname -0.3377 29 C22 7.3654 1.6281 -5.0584 C.3 1 noname 0.0444 30 N5 4.1966 1.4745 -6.6922 N.3 1 noname -0.0470 31 C23 2.3975 0.9511 -5.0537 C.3 1 noname 0.0203 32 C24 6.1792 -1.2282 0.5759 C.2 1 noname -0.0156 33 O4 4.3771 -1.3664 2.1586 O.3 1 noname -0.2765 34 C25 3.3661 1.5389 -7.8298 C.3 1 noname -0.0402 35 C26 3.8367 -2.6745 2.0435 C.3 1 noname 0.0423 36 H1 -0.3580 -1.7001 0.7152 H 1 noname 0.0648 37 H2 2.5084 2.2804 -2.9452 H 1 noname 0.0659 38 H3 -2.1422 2.6699 -1.2339 H 1 noname 0.0651 39 H4 -3.4093 1.4444 0.5869 H 1 noname 0.0640 40 H5 -2.6169 -1.8043 1.8277 H 1 noname 0.1384 41 H6 6.9698 0.3808 -3.1888 H 1 noname 0.1528 42 H7 2.9145 -0.0502 0.3591 H 1 noname 0.0657 43 H8 -2.9196 1.6769 1.7194 H 1 noname 0.1320 44 H9 7.7352 -1.0194 -0.9735 H 1 noname 0.0643 45 H10 -3.9727 1.7556 4.3833 H 1 noname 0.0397 46 H11 -4.0560 3.0748 3.1911 H 1 noname 0.0397 47 H12 -5.2939 1.7957 3.1911 H 1 noname 0.0397 48 H13 7.4336 1.6334 -3.9705 H 1 noname 0.0296 49 H14 7.9220 0.7782 -5.4532 H 1 noname 0.0296 50 H15 7.7860 2.5529 -5.4532 H 1 noname 0.0296 51 H16 2.3320 0.9383 -3.9657 H 1 noname 0.0293 52 H17 1.7446 1.7300 -5.4478 H 1 noname 0.0293 53 H18 2.0875 -0.0167 -5.4478 H 1 noname 0.0293 54 H19 6.8275 -1.7679 1.2662 H 1 noname 0.0650 55 H20 3.1244 0.5289 -8.1609 H 1 noname 0.0453 56 H21 2.4471 2.0687 -7.5793 H 1 noname 0.0453 57 H22 3.8846 2.0687 -8.6288 H 1 noname 0.0453 58 H23 3.6666 -3.0861 3.0384 H 1 noname 0.0535 59 H24 2.8918 -2.6309 1.5019 H 1 noname 0.0535 60 H25 4.5369 -3.3105 1.5019 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 2 16 11 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 2 23 16 22 1 24 17 19 1 25 18 23 1 26 18 24 2 27 19 25 1 28 20 26 2 29 22 27 1 30 23 28 2 31 23 29 1 32 24 30 1 33 24 31 1 34 25 32 2 35 26 33 1 36 26 32 1 37 28 30 1 38 30 34 1 39 33 35 1 40 6 36 1 41 8 37 1 42 9 38 1 43 12 39 1 44 13 40 1 45 17 41 1 46 20 42 1 47 22 43 1 48 25 44 1 49 27 45 1 50 27 46 1 51 27 47 1 52 29 48 1 53 29 49 1 54 29 50 1 55 31 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 34 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1