@MOLECULE 174360 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.0313 2.5174 -0.8929 O.3 1 noname -0.3727 2 C1 4.3061 2.9798 0.2976 C.3 1 noname 0.0684 3 C2 4.3750 2.2940 -2.1873 C.3 1 noname 0.0684 4 C3 2.7785 2.6620 0.2959 C.3 1 noname 0.0322 5 C4 4.4742 4.4991 0.4422 C.3 1 noname -0.0374 6 C5 2.8419 2.5213 -2.1908 C.3 1 noname 0.0322 7 C6 5.0190 3.1382 -3.2880 C.3 1 noname -0.0374 8 N1 2.3767 2.0165 -0.9331 N.3 1 noname -0.0544 9 C7 1.6419 0.8706 -0.9198 C.2 1 noname 0.0952 10 N2 1.9940 -0.1993 -1.6853 N.2 1 noname -0.2302 11 N3 0.5439 0.7579 -0.1465 N.2 1 noname -0.2368 12 C8 1.3146 -1.3629 -1.6801 C.2 1 noname 0.0514 13 C9 -0.2236 -0.3691 -0.1234 C.2 1 noname 0.0567 14 N4 1.7713 -2.4095 -2.4379 N.2 1 noname -0.2032 15 C10 0.1477 -1.5095 -0.8783 C.2 1 noname -0.0108 16 N5 -1.3686 -0.2476 0.5607 N.3 1 noname -0.0852 17 C11 1.1544 -3.6317 -2.4686 C.2 1 noname 0.0303 18 C12 -0.5199 -2.7697 -0.9170 C.2 1 noname -0.0133 19 C13 -1.4700 -0.6730 1.9290 C.3 1 noname 0.0365 20 C14 -2.3936 0.5105 -0.0856 C.3 1 noname 0.0284 21 C15 1.6789 -4.6582 -3.2453 C.2 1 noname -0.0288 22 C16 -0.0195 -3.8465 -1.7063 C.2 1 noname -0.0091 23 C17 -2.3858 0.2725 2.8005 C.3 1 noname 0.0625 24 C18 -0.0720 -0.7401 2.5471 C.3 1 noname -0.0469 25 C19 -2.6671 1.7956 0.7615 C.3 1 noname 0.0599 26 C20 3.0476 -4.7233 -3.4788 C.2 1 noname -0.0302 27 C21 0.8347 -5.6196 -3.7886 C.2 1 noname -0.0302 28 O2 -2.6486 1.5974 2.2174 O.3 1 noname -0.3783 29 C22 3.5721 -5.7498 -4.2555 C.2 1 noname -0.0410 30 C23 1.3592 -6.6461 -4.5654 C.2 1 noname -0.0410 31 C24 2.7279 -6.7112 -4.7988 C.2 1 noname -0.0335 32 C25 3.2788 -7.7893 -5.6147 C.3 1 noname 0.0683 33 O3 3.3061 -7.3862 -6.9760 O.3 1 noname -0.3915 34 H1 4.7895 2.4167 1.0959 H 1 noname 0.0613 35 H2 4.5659 1.2323 -2.3434 H 1 noname 0.0613 36 H3 2.5921 1.9236 1.0757 H 1 noname 0.0462 37 H4 2.2420 3.6107 0.3042 H 1 noname 0.0462 38 H5 4.5034 4.7624 1.4996 H 1 noname 0.0257 39 H6 5.4039 4.8088 -0.0351 H 1 noname 0.0257 40 H7 3.6348 5.0046 -0.0351 H 1 noname 0.0257 41 H8 2.6452 3.5933 -2.1831 H 1 noname 0.0462 42 H9 2.3946 1.8906 -2.9591 H 1 noname 0.0462 43 H10 5.4584 2.4818 -4.0391 H 1 noname 0.0257 44 H11 4.2606 3.7672 -3.7542 H 1 noname 0.0257 45 H12 5.7969 3.7672 -2.8553 H 1 noname 0.0257 46 H13 -1.4290 -2.9126 -0.3328 H 1 noname 0.0632 47 H14 -1.9137 -1.6643 1.8367 H 1 noname 0.0492 48 H15 -1.9714 0.8121 -1.0442 H 1 noname 0.0459 49 H16 -3.2832 -0.1187 -0.0557 H 1 noname 0.0459 50 H17 -0.5235 -4.8127 -1.7266 H 1 noname 0.0645 51 H18 -3.3687 -0.1961 2.8510 H 1 noname 0.0582 52 H19 -1.8374 0.4887 3.7173 H 1 noname 0.0582 53 H20 -0.1548 -0.7362 3.6340 H 1 noname 0.0247 54 H21 0.4246 -1.6550 2.2239 H 1 noname 0.0247 55 H22 0.5100 0.1229 2.2239 H 1 noname 0.0247 56 H23 -1.8397 2.4794 0.5717 H 1 noname 0.0580 57 H24 -3.6897 2.1039 0.5441 H 1 noname 0.0580 58 H25 3.7096 -3.9694 -3.0527 H 1 noname 0.0629 59 H26 -0.2386 -5.5685 -3.6055 H 1 noname 0.0629 60 H27 4.6454 -5.8008 -4.4386 H 1 noname 0.0626 61 H28 0.6972 -7.3999 -4.9914 H 1 noname 0.0626 62 H29 4.3180 -7.9233 -5.3145 H 1 noname 0.0614 63 H30 2.5827 -8.6262 -5.5574 H 1 noname 0.0614 64 H31 3.3174 -8.1632 -7.5397 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 30 31 1 36 31 32 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 29 60 1 65 30 61 1 66 32 62 1 67 32 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1