@MOLECULE 174376 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.0555 3.4139 -1.0242 O.3 1 noname -0.3783 2 C1 4.0248 3.7421 -0.0456 C.3 1 noname 0.0625 3 C2 4.6469 2.6732 -2.2272 C.3 1 noname 0.0600 4 C3 3.2469 2.4614 0.3934 C.3 1 noname 0.0380 5 C4 3.5112 1.6307 -1.9826 C.3 1 noname 0.0299 6 N1 3.4931 1.3536 -0.5641 N.3 1 noname -0.0528 7 C5 3.6111 2.2627 1.8843 C.3 1 noname -0.0468 8 C6 3.7525 0.0596 -0.2136 C.2 1 noname 0.0954 9 N2 4.8165 -0.6336 -0.7245 N.2 1 noname -0.2299 10 N3 2.9574 -0.5449 0.6962 N.2 1 noname -0.2366 11 C7 5.1317 -1.8757 -0.2880 C.2 1 noname 0.0514 12 C8 3.1723 -1.7932 1.1631 C.2 1 noname 0.0567 13 N4 6.2453 -2.5212 -0.7792 N.2 1 noname -0.2035 14 C9 4.3188 -2.5105 0.7086 C.2 1 noname -0.0110 15 N5 2.1802 -2.2778 1.9989 N.3 1 noname -0.0852 16 C10 6.6271 -3.7693 -0.3612 C.2 1 noname 0.0302 17 C11 4.7041 -3.8082 1.1417 C.2 1 noname -0.0134 18 C12 2.3017 -2.2887 3.4586 C.3 1 noname 0.0365 19 C13 0.9249 -2.6902 1.3794 C.3 1 noname 0.0284 20 C14 7.7621 -4.3670 -0.8965 C.2 1 noname -0.0297 21 C15 5.8606 -4.4491 0.6192 C.2 1 noname -0.0094 22 C16 0.9919 -1.8691 4.1924 C.3 1 noname 0.0625 23 C17 3.4430 -1.3619 3.8823 C.3 1 noname -0.0469 24 C18 -0.2503 -1.8344 1.9262 C.3 1 noname 0.0599 25 C19 8.8228 -3.5803 -1.3305 C.2 1 noname 0.0169 26 C20 7.8365 -5.7513 -0.9979 C.2 1 noname -0.0148 27 O2 -0.0621 -1.3625 3.3128 O.3 1 noname -0.3783 28 C21 9.9578 -4.1780 -1.8658 C.2 1 noname 0.0283 29 C22 8.9716 -6.3489 -1.5332 C.2 1 noname -0.0103 30 C23 10.9437 -3.4468 -2.2692 C.1 1 noname 0.0729 31 C24 10.0322 -5.5623 -1.9672 C.2 1 noname 0.0487 32 N6 11.8197 -2.7971 -2.6276 N.1 1 noname -0.1810 33 O3 11.1346 -6.1427 -2.4871 O.3 1 noname -0.2653 34 C25 12.0656 -6.4064 -1.4479 C.3 1 noname 0.0506 35 C26 13.3149 -7.0643 -2.0371 C.3 1 noname -0.0410 36 H1 4.5643 4.1162 0.8245 H 1 noname 0.0582 37 H2 3.3248 4.3902 -0.5729 H 1 noname 0.0582 38 H3 4.2401 3.4342 -2.8932 H 1 noname 0.0580 39 H4 5.5346 2.1119 -2.5188 H 1 noname 0.0580 40 H5 2.1596 2.4815 0.3195 H 1 noname 0.0493 41 H6 2.5544 2.1005 -2.2102 H 1 noname 0.0459 42 H7 3.7885 0.6954 -2.4689 H 1 noname 0.0459 43 H8 3.6653 1.1969 2.1062 H 1 noname 0.0247 44 H9 4.5768 2.7256 2.0873 H 1 noname 0.0247 45 H10 2.8477 2.7256 2.5097 H 1 noname 0.0247 46 H11 4.1005 -4.3224 1.8896 H 1 noname 0.0632 47 H12 2.5244 -3.3302 3.6905 H 1 noname 0.0492 48 H13 1.0348 -2.4631 0.3190 H 1 noname 0.0459 49 H14 0.7643 -3.7186 1.7028 H 1 noname 0.0459 50 H15 6.1535 -5.4411 0.9631 H 1 noname 0.0645 51 H16 0.5697 -2.7740 4.6293 H 1 noname 0.0582 52 H17 1.2437 -1.0220 4.8306 H 1 noname 0.0582 53 H18 3.4931 -1.3212 4.9703 H 1 noname 0.0247 54 H19 4.3855 -1.7430 3.4891 H 1 noname 0.0247 55 H20 3.2634 -0.3612 3.4891 H 1 noname 0.0247 56 H21 -0.2824 -0.9255 1.3253 H 1 noname 0.0580 57 H22 -1.1206 -2.4891 1.9712 H 1 noname 0.0580 58 H23 8.7644 -2.4948 -1.2510 H 1 noname 0.0644 59 H24 7.0048 -6.3681 -0.6576 H 1 noname 0.0630 60 H25 9.0299 -7.4344 -1.6127 H 1 noname 0.0650 61 H26 12.3505 -5.4293 -1.0579 H 1 noname 0.0568 62 H27 11.5771 -7.1317 -0.7971 H 1 noname 0.0568 63 H28 13.9618 -7.4049 -1.2287 H 1 noname 0.0254 64 H29 13.0219 -7.9158 -2.6512 H 1 noname 0.0254 65 H30 13.8512 -6.3408 -2.6512 H 1 noname 0.0254 @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 1 34 28 31 2 35 29 31 1 36 30 32 3 37 31 33 1 38 33 34 1 39 34 35 1 40 2 36 1 41 2 37 1 42 3 38 1 43 3 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 26 59 1 64 29 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1