@MOLECULE 174430 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.3909 5.1912 -4.0293 O.2 1 noname -0.2976 2 C1 1.0006 4.1465 -3.4647 C.2 1 noname 0.0084 3 N1 1.4446 2.9532 -3.8824 N.3 1 noname -0.0882 4 C2 0.1060 4.2226 -2.4036 C.2 1 noname -0.0030 5 C3 -0.3539 3.0443 -1.7433 C.2 1 noname 0.0079 6 C4 -0.3822 5.4845 -1.9398 C.2 1 noname -0.0094 7 C5 -1.2836 3.1276 -0.6436 C.2 1 noname -0.0146 8 C6 -1.2938 5.6199 -0.8469 C.2 1 noname -0.0379 9 C7 -1.7482 1.9015 -0.0552 C.2 1 noname 0.0304 10 C8 -1.7381 4.4287 -0.1966 C.2 1 noname -0.0181 11 N2 -0.9422 0.7754 -0.0823 N.2 1 noname -0.2025 12 C9 -3.0473 1.7836 0.5199 C.2 1 noname -0.0085 13 C10 -1.3031 -0.4444 0.3993 C.2 1 noname 0.0515 14 C11 -3.4604 0.5632 1.0502 C.2 1 noname -0.0133 15 N3 -0.5059 -1.5468 0.2913 N.2 1 noname -0.2301 16 C12 -2.5820 -0.5438 0.9968 C.2 1 noname -0.0102 17 C13 -0.8837 -2.7713 0.7816 C.2 1 noname 0.0953 18 C14 -2.9396 -1.8121 1.4881 C.2 1 noname 0.0567 19 N4 -2.0947 -2.8468 1.3758 N.2 1 noname -0.2367 20 N5 -0.2199 -3.9673 0.6886 N.3 1 noname -0.0542 21 N6 -4.1592 -2.1446 1.9769 N.3 1 noname -0.0852 22 C15 0.3713 -4.3483 -0.5794 C.3 1 noname 0.0404 23 C16 -0.2963 -4.9448 1.7800 C.3 1 noname 0.0064 24 C17 -4.4676 -1.9728 3.3830 C.3 1 noname 0.0365 25 C18 -5.0595 -2.8225 1.0746 C.3 1 noname 0.0284 26 C19 0.0613 -5.8071 -1.0449 C.3 1 noname -0.0348 27 C20 1.8908 -4.1306 -0.6040 C.3 1 noname 0.0592 28 C21 -1.1151 -6.1912 1.3485 C.3 1 noname -0.0398 29 C22 -5.3372 -3.1416 3.9618 C.3 1 noname 0.0625 30 C23 -5.1988 -0.6442 3.5861 C.3 1 noname -0.0469 31 C24 -5.4041 -4.2255 1.6381 C.3 1 noname 0.0599 32 C25 -0.8198 -6.6902 -0.0992 C.3 1 noname -0.0505 33 O2 2.1759 -2.7575 -0.3816 O.3 1 noname -0.3946 34 O3 -5.3738 -4.3265 3.0921 O.3 1 noname -0.3783 35 H1 0.7922 2.1985 -4.0398 H 1 noname 0.1274 36 H2 2.4318 2.8086 -4.0398 H 1 noname 0.1274 37 H3 0.0076 2.0732 -2.0815 H 1 noname 0.0637 38 H4 -0.0423 6.3887 -2.4447 H 1 noname 0.0630 39 H5 -1.6392 6.6006 -0.5198 H 1 noname 0.0623 40 H6 -2.4268 4.5129 0.6441 H 1 noname 0.0629 41 H7 -3.7298 2.6327 0.5545 H 1 noname 0.0645 42 H8 -4.4506 0.4764 1.4976 H 1 noname 0.0632 43 H9 -0.1415 -3.6349 -1.2245 H 1 noname 0.0496 44 H10 0.7298 -5.2702 1.9512 H 1 noname 0.0435 45 H11 -0.8508 -4.4485 2.5764 H 1 noname 0.0435 46 H12 -3.4861 -1.9636 3.8570 H 1 noname 0.0492 47 H13 -5.9726 -2.2273 1.0730 H 1 noname 0.0459 48 H14 -4.4970 -2.9601 0.1512 H 1 noname 0.0459 49 H15 -0.5252 -5.6945 -1.9568 H 1 noname 0.0283 50 H16 1.0302 -6.3054 -1.0781 H 1 noname 0.0283 51 H17 2.3223 -4.6577 0.2469 H 1 noname 0.0580 52 H18 2.2467 -4.3407 -1.6127 H 1 noname 0.0580 53 H19 -0.7947 -6.9958 2.0104 H 1 noname 0.0280 54 H20 -2.1569 -5.8707 1.3448 H 1 noname 0.0280 55 H21 -4.8494 -3.4832 4.8748 H 1 noname 0.0582 56 H22 -6.3682 -2.7895 3.9938 H 1 noname 0.0582 57 H23 -5.3066 -0.4482 4.6529 H 1 noname 0.0247 58 H24 -4.6256 0.1601 3.1250 H 1 noname 0.0247 59 H25 -6.1850 -0.6981 3.1250 H 1 noname 0.0247 60 H26 -6.4428 -4.4246 1.3744 H 1 noname 0.0580 61 H27 -4.6175 -4.9016 1.3032 H 1 noname 0.0580 62 H28 -1.7964 -6.7249 -0.5821 H 1 noname 0.0267 63 H29 -0.2467 -7.6071 0.0379 H 1 noname 0.0267 64 H30 2.2114 -2.5869 0.5625 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 28 32 1 37 29 34 1 38 31 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 10 40 1 45 12 41 1 46 14 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1