@MOLECULE 174584 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 4.9746 3.4460 -1.0577 O.3 1 noname -0.3783 2 C1 3.9258 3.7597 -0.0944 C.3 1 noname 0.0625 3 C2 4.5982 2.6820 -2.2574 C.3 1 noname 0.0600 4 C3 3.1766 2.4654 0.3522 C.3 1 noname 0.0380 5 C4 3.4851 1.6151 -2.0127 C.3 1 noname 0.0299 6 N1 3.4615 1.3548 -0.5919 N.3 1 noname -0.0525 7 C5 3.5313 2.2965 1.8500 C.3 1 noname -0.0468 8 C6 3.7504 0.0720 -0.2259 C.2 1 noname 0.0989 9 N2 4.8388 -0.5989 -0.7169 N.2 1 noname -0.2204 10 N3 2.9573 -0.5393 0.6799 N.2 1 noname -0.2261 11 C7 5.1709 -1.8265 -0.2584 C.2 1 noname 0.0749 12 C8 3.1994 -1.7767 1.1616 C.2 1 noname 0.0855 13 N4 6.2943 -2.4934 -0.6945 N.2 1 noname -0.1869 14 C9 4.3633 -2.4644 0.7294 C.2 1 noname 0.0245 15 N5 2.2233 -2.2977 1.9896 N.3 1 noname -0.0754 16 C10 6.6887 -3.7261 -0.2539 C.2 1 noname 0.0639 17 N6 4.7625 -3.7010 1.1549 N.2 1 noname -0.2116 18 C11 2.3220 -2.3036 3.4504 C.3 1 noname 0.0366 19 C12 0.9852 -2.7452 1.3628 C.3 1 noname 0.0285 20 C13 7.8393 -4.3315 -0.7456 C.2 1 noname -0.0284 21 C14 5.8858 -4.3633 0.7189 C.2 1 noname 0.0449 22 C15 0.9997 -1.8838 4.1635 C.3 1 noname 0.0625 23 C16 3.4552 -1.3738 3.8888 C.3 1 noname -0.0469 24 C17 -0.2246 -1.9193 1.8938 C.3 1 noname 0.0599 25 C18 8.9080 -3.5509 -1.1706 C.2 1 noname -0.0302 26 C19 7.9211 -5.7175 -0.8125 C.2 1 noname -0.0302 27 O2 -0.0641 -1.4194 3.2730 O.3 1 noname -0.3783 28 C20 10.0585 -4.1563 -1.6624 C.2 1 noname -0.0522 29 C21 9.0716 -6.3229 -1.3042 C.2 1 noname -0.0522 30 C22 10.1404 -5.5423 -1.7292 C.2 1 noname -0.0482 31 H1 4.4462 4.1582 0.7766 H 1 noname 0.0582 32 H2 3.2151 4.3831 -0.6370 H 1 noname 0.0582 33 H3 4.1808 3.4251 -2.9368 H 1 noname 0.0580 34 H4 5.5024 2.1390 -2.5325 H 1 noname 0.0580 35 H5 2.0899 2.4539 0.2685 H 1 noname 0.0493 36 H6 2.5193 2.0591 -2.2541 H 1 noname 0.0459 37 H7 3.7890 0.6812 -2.4855 H 1 noname 0.0459 38 H8 3.5887 1.2353 2.0923 H 1 noname 0.0247 39 H9 4.4935 2.7676 2.0509 H 1 noname 0.0247 40 H10 2.7614 2.7676 2.4611 H 1 noname 0.0247 41 H11 2.5427 -3.3442 3.6879 H 1 noname 0.0492 42 H12 1.1004 -2.5204 0.3024 H 1 noname 0.0459 43 H13 0.8520 -3.7764 1.6899 H 1 noname 0.0459 44 H14 6.1281 -5.3455 1.1247 H 1 noname 0.0862 45 H15 0.5912 -2.7828 4.6248 H 1 noname 0.0582 46 H16 1.2350 -1.0147 4.7778 H 1 noname 0.0582 47 H17 3.4967 -1.3398 4.9775 H 1 noname 0.0247 48 H18 4.4026 -1.7477 3.5007 H 1 noname 0.0247 49 H19 3.2737 -0.3716 3.5007 H 1 noname 0.0247 50 H20 -0.2849 -1.0204 1.2802 H 1 noname 0.0580 51 H21 -1.0728 -2.6020 1.9452 H 1 noname 0.0580 52 H22 8.8438 -2.4641 -1.1182 H 1 noname 0.0629 53 H23 7.0830 -6.3296 -0.4792 H 1 noname 0.0629 54 H24 10.8966 -3.5442 -1.9956 H 1 noname 0.0622 55 H25 9.1358 -7.4097 -1.3566 H 1 noname 0.0622 56 H26 11.0426 -6.0170 -2.1148 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 2 31 1 36 2 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 7 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 29 55 1 60 30 56 1 @SUBSTRUCTURE 1 noname 1