@MOLECULE 174725 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.8492 3.3828 -1.0746 O.3 1 noname -0.3783 2 C1 4.2715 3.3971 0.2612 C.3 1 noname 0.0625 3 C2 4.0837 2.7350 -2.1396 C.3 1 noname 0.0600 4 C3 3.9183 1.9513 0.7303 C.3 1 noname 0.0380 5 C4 3.3255 1.4429 -1.7058 C.3 1 noname 0.0299 6 N1 3.8685 1.0422 -0.4214 N.3 1 noname -0.0528 7 C5 2.6279 2.0104 1.5692 C.3 1 noname -0.0468 8 C6 4.5166 -0.1614 -0.3543 C.2 1 noname 0.0954 9 N2 5.3518 -0.5849 -1.3552 N.2 1 noname -0.2300 10 N3 4.3125 -0.9738 0.7056 N.2 1 noname -0.2366 11 C7 6.0007 -1.7766 -1.2886 C.2 1 noname 0.0514 12 C8 4.8713 -2.2114 0.8418 C.2 1 noname 0.0567 13 N4 6.8624 -2.1519 -2.2927 N.2 1 noname -0.2040 14 C9 5.7795 -2.6439 -0.1626 C.2 1 noname -0.0113 15 N5 4.3848 -2.9588 1.8926 N.3 1 noname -0.0852 16 C10 7.5414 -3.3452 -2.2786 C.2 1 noname 0.0301 17 C11 6.4742 -3.8983 -0.1558 C.2 1 noname -0.0134 18 C12 5.0984 -3.1421 3.1429 C.3 1 noname 0.0365 19 C13 3.0633 -3.5431 1.7155 C.3 1 noname 0.0284 20 C14 8.4077 -3.6635 -3.3179 C.2 1 noname -0.0382 21 C15 7.3596 -4.2529 -1.2050 C.2 1 noname -0.0099 22 C16 4.1760 -3.0023 4.3860 C.3 1 noname 0.0625 23 C17 6.2361 -2.1232 3.2348 C.3 1 noname -0.0469 24 C18 2.1104 -3.0312 2.8452 C.3 1 noname 0.0599 25 C19 9.0737 -2.6531 -4.0018 C.2 1 noname -0.0113 26 C20 8.6082 -4.9923 -3.6734 C.2 1 noname -0.0221 27 O2 2.7691 -2.6732 4.1136 O.3 1 noname -0.3783 28 C21 9.9400 -2.9714 -5.0411 C.2 1 noname -0.0052 29 C22 9.4745 -5.3106 -4.7127 C.2 1 noname -0.0188 30 C23 10.1404 -4.3002 -5.3966 C.2 1 noname 0.0214 31 C24 10.6395 -1.9101 -5.7594 C.3 1 noname 0.0708 32 O3 10.9819 -4.6093 -6.4060 O.3 1 noname -0.2736 33 O4 10.2843 -1.9549 -7.1336 O.3 1 noname -0.3914 34 C25 12.2913 -4.7975 -5.8899 C.3 1 noname 0.0423 35 H1 5.0622 3.7724 0.9108 H 1 noname 0.0582 36 H2 3.3378 3.9510 0.1631 H 1 noname 0.0582 37 H3 3.3262 3.4694 -2.4134 H 1 noname 0.0580 38 H4 4.8362 2.4311 -2.8672 H 1 noname 0.0580 39 H5 4.6906 1.4850 1.3421 H 1 noname 0.0493 40 H6 2.2815 1.6994 -1.5259 H 1 noname 0.0459 41 H7 3.5781 0.6441 -2.4031 H 1 noname 0.0459 42 H8 2.8826 1.9987 2.6289 H 1 noname 0.0247 43 H9 2.0847 2.9262 1.3361 H 1 noname 0.0247 44 H10 2.0032 1.1481 1.3361 H 1 noname 0.0247 45 H11 6.3259 -4.5986 0.6661 H 1 noname 0.0632 46 H12 5.4771 -4.1621 3.0785 H 1 noname 0.0492 47 H13 2.6977 -3.1546 0.7649 H 1 noname 0.0459 48 H14 3.1986 -4.6163 1.8498 H 1 noname 0.0459 49 H15 7.8902 -5.2049 -1.1867 H 1 noname 0.0645 50 H16 4.1352 -3.9866 4.8523 H 1 noname 0.0582 51 H17 4.5465 -2.1466 4.9506 H 1 noname 0.0582 52 H18 6.4602 -1.9225 4.2825 H 1 noname 0.0247 53 H19 7.1230 -2.5237 2.7438 H 1 noname 0.0247 54 H20 5.9356 -1.1977 2.7438 H 1 noname 0.0247 55 H21 1.6810 -2.0940 2.4911 H 1 noname 0.0580 56 H22 1.4588 -3.8650 3.1063 H 1 noname 0.0580 57 H23 8.9165 -1.6111 -3.7231 H 1 noname 0.0634 58 H24 8.0860 -5.7847 -3.1372 H 1 noname 0.0630 59 H25 9.6317 -6.3526 -4.9915 H 1 noname 0.0650 60 H26 10.2652 -0.9602 -5.3776 H 1 noname 0.0615 61 H27 11.7049 -2.1350 -5.7114 H 1 noname 0.0615 62 H28 10.2114 -2.8697 -7.4156 H 1 noname 0.2105 63 H29 12.2566 -4.7925 -4.8005 H 1 noname 0.0535 64 H30 12.6846 -5.7531 -6.2366 H 1 noname 0.0535 65 H31 12.9378 -3.9912 -6.2366 H 1 noname 0.0535 @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 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 2 35 1 40 2 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 29 59 1 64 31 60 1 65 31 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1