@MOLECULE 174359 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.0738 2.4617 -0.8605 O.3 1 noname -0.3727 2 C1 4.3394 2.9194 0.3261 C.3 1 noname 0.0684 3 C2 4.4292 2.2518 -2.1631 C.3 1 noname 0.0684 4 C3 2.8101 2.6105 0.3067 C.3 1 noname 0.0322 5 C4 4.5147 4.4366 0.4838 C.3 1 noname -0.0374 6 C5 2.8976 2.4880 -2.1802 C.3 1 noname 0.0322 7 C6 5.0890 3.1004 -3.2510 C.3 1 noname -0.0374 8 N1 2.4169 1.9765 -0.9310 N.3 1 noname -0.0544 9 C7 1.6755 0.8348 -0.9337 C.2 1 noname 0.0952 10 N2 2.0291 -0.2313 -1.7037 N.2 1 noname -0.2302 11 N3 0.5692 0.7228 -0.1722 N.2 1 noname -0.2368 12 C8 1.3431 -1.3910 -1.7139 C.2 1 noname 0.0514 13 C9 -0.2049 -0.4000 -0.1653 C.2 1 noname 0.0567 14 N4 1.8013 -2.4345 -2.4750 N.2 1 noname -0.2030 15 C10 0.1673 -1.5368 -0.9250 C.2 1 noname -0.0107 16 N5 -1.3560 -0.2770 0.5083 N.3 1 noname -0.0852 17 C11 1.1778 -3.6529 -2.5210 C.2 1 noname 0.0303 18 C12 -0.5070 -2.7928 -0.9798 C.2 1 noname -0.0133 19 C13 -1.4735 -0.7119 1.8723 C.3 1 noname 0.0365 20 C14 -2.3702 0.4919 -0.1425 C.3 1 noname 0.0284 21 C15 1.7042 -4.6766 -3.3002 C.2 1 noname -0.0263 22 C16 -0.0049 -3.8665 -1.7722 C.2 1 noname -0.0090 23 C17 -2.3927 0.2323 2.7417 C.3 1 noname 0.0625 24 C18 -0.0822 -0.7918 2.5038 C.3 1 noname -0.0469 25 C19 -2.6447 1.7722 0.7115 C.3 1 noname 0.0599 26 C20 3.0748 -4.7479 -3.5205 C.2 1 noname -0.0219 27 C21 0.8600 -5.6290 -3.8591 C.2 1 noname -0.0329 28 O2 -2.6420 1.5631 2.1660 O.3 1 noname -0.3783 29 C22 3.6011 -5.7715 -4.2997 C.2 1 noname -0.0348 30 C23 1.3863 -6.6527 -4.6383 C.2 1 noname -0.0496 31 C24 2.7569 -6.7239 -4.8585 C.2 1 noname -0.0396 32 C25 5.0407 -5.8464 -4.5310 C.3 1 noname 0.0683 33 O3 5.4781 -4.6616 -5.1802 O.3 1 noname -0.3915 34 H1 4.8115 2.3476 1.1249 H 1 noname 0.0613 35 H2 4.6156 1.1902 -2.3253 H 1 noname 0.0613 36 H3 2.6117 1.8674 1.0791 H 1 noname 0.0462 37 H4 2.2789 3.5622 0.3168 H 1 noname 0.0462 38 H5 4.5441 4.6908 1.5433 H 1 noname 0.0257 39 H6 5.4464 4.7459 0.0100 H 1 noname 0.0257 40 H7 3.6782 4.9502 0.0100 H 1 noname 0.0257 41 H8 2.7069 3.5611 -2.1663 H 1 noname 0.0462 42 H9 2.4544 1.8657 -2.9576 H 1 noname 0.0462 43 H10 5.5415 2.4471 -3.9970 H 1 noname 0.0257 44 H11 4.3370 3.7295 -3.7272 H 1 noname 0.0257 45 H12 5.8589 3.7295 -2.8041 H 1 noname 0.0257 46 H13 -1.4227 -2.9348 -0.4058 H 1 noname 0.0632 47 H14 -1.9220 -1.6999 1.7681 H 1 noname 0.0492 48 H15 -1.9366 0.7982 -1.0945 H 1 noname 0.0459 49 H16 -3.2635 -0.1323 -0.1261 H 1 noname 0.0459 50 H17 -0.5142 -4.8297 -1.8047 H 1 noname 0.0645 51 H18 -3.3786 -0.2310 2.7789 H 1 noname 0.0582 52 H19 -1.8522 0.4385 3.6655 H 1 noname 0.0582 53 H20 -0.1753 -0.7864 3.5898 H 1 noname 0.0247 54 H21 0.4089 -1.7114 2.1857 H 1 noname 0.0247 55 H22 0.5109 0.0656 2.1857 H 1 noname 0.0247 56 H23 -1.8116 2.4526 0.5351 H 1 noname 0.0580 57 H24 -3.6634 2.0880 0.4863 H 1 noname 0.0580 58 H25 3.7368 -4.0010 -3.0822 H 1 noname 0.0633 59 H26 -0.2148 -5.5731 -3.6863 H 1 noname 0.0629 60 H27 0.7243 -7.3995 -5.0765 H 1 noname 0.0622 61 H28 3.1697 -7.5267 -5.4696 H 1 noname 0.0626 62 H29 5.5251 -5.8567 -3.5546 H 1 noname 0.0614 63 H30 5.2133 -6.6617 -5.2337 H 1 noname 0.0614 64 H31 5.7199 -4.0064 -4.5215 H 1 noname 0.2105 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 32 33 1 38 2 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 27 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1