@MOLECULE 69794675 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2785 -3.8730 -1.5004 O.3 1 noname -0.1998 2 O2 0.7472 3.9931 -5.3746 O.3 1 noname -0.2030 3 O3 -4.7289 -5.2494 -0.1940 O.2 1 noname -0.2530 4 O4 1.9336 2.4508 -4.2403 O.2 1 noname -0.2520 5 N1 -1.5263 2.3128 -4.7434 N.3 1 noname -0.0200 6 N2 -5.1590 -2.8736 -0.4759 N.3 1 noname -0.0343 7 N3 1.6336 2.3903 0.1259 N.3 1 noname -0.3090 8 C1 -4.5421 -1.9550 -1.4290 C.3 1 noname 0.0444 9 C2 -4.6312 -0.4619 -1.0768 C.3 1 noname -0.0096 10 C3 -1.7853 1.2573 -2.8160 C.2 1 noname -0.0161 11 C4 -0.4587 1.6623 -2.8660 C.2 1 noname 0.0163 12 C5 -3.8682 0.3399 -2.0628 C.2 1 noname -0.0459 13 C6 -2.4326 1.6683 -4.0005 C.2 1 noname -0.0582 14 C7 0.5824 1.4435 -1.8661 C.3 1 noname 0.0340 15 C8 -2.4865 0.5839 -1.8013 C.2 1 noname -0.0328 16 C9 -0.3453 2.3254 -4.0876 C.2 1 noname -0.0655 17 C10 -3.1103 -2.4862 -1.3354 C.3 1 noname 0.0739 18 C11 -4.5225 0.7471 -3.2717 C.2 1 noname -0.0454 19 C12 0.5911 2.6094 -0.8754 C.3 1 noname 0.0017 20 C13 -3.8051 1.4309 -4.2842 C.2 1 noname -0.0382 21 C14 -4.4163 -4.1374 -0.6716 C.2 1 noname 0.0488 22 C15 0.8194 2.9164 -4.5635 C.2 1 noname 0.0877 23 C16 1.6419 3.5044 1.0726 C.3 1 noname -0.0136 24 C17 2.9344 2.3035 -0.5358 C.3 1 noname -0.0136 25 C18 1.7850 4.9622 -5.3622 C.3 1 noname 0.0540 26 C19 1.4600 6.0703 -6.3659 C.3 1 noname -0.0409 27 H1 -5.0040 -2.1185 -2.4113 H 1 noname 0.0497 28 H2 -5.6752 -0.1487 -1.0837 H 1 noname 0.0333 29 H3 -4.1653 -0.3621 -0.0964 H 1 noname 0.0333 30 H4 0.3837 0.5143 -1.3320 H 1 noname 0.0330 31 H5 1.5522 1.3788 -2.3595 H 1 noname 0.0330 32 H6 -2.0373 0.2887 -0.9344 H 1 noname 0.0632 33 H7 -2.7120 -2.2843 -0.3411 H 1 noname 0.0590 34 H8 -2.4365 -2.0429 -2.0687 H 1 noname 0.0590 35 H9 -1.6906 2.7079 -5.6139 H 1 noname 0.1530 36 H10 -5.5130 0.5426 -3.4041 H 1 noname 0.0626 37 H11 -0.3787 2.6741 -0.3820 H 1 noname 0.0433 38 H12 0.7898 3.5386 -1.4095 H 1 noname 0.0433 39 H13 -4.2426 1.7317 -5.1552 H 1 noname 0.0642 40 H14 -5.8861 -2.6962 0.1413 H 1 noname 0.1338 41 H15 3.7116 2.1401 0.2107 H 1 noname 0.0394 42 H16 2.9282 1.4729 -1.2417 H 1 noname 0.0394 43 H17 3.1331 3.2326 -1.0699 H 1 noname 0.0394 44 H18 2.4191 3.3411 1.8191 H 1 noname 0.0394 45 H19 0.6721 3.5691 1.5660 H 1 noname 0.0394 46 H20 1.8406 4.4336 0.5385 H 1 noname 0.0394 47 H21 1.8705 5.3902 -4.3635 H 1 noname 0.0570 48 H22 2.7277 4.4886 -5.6365 H 1 noname 0.0570 49 H23 2.2566 6.8142 -6.3564 H 1 noname 0.0254 50 H24 0.5173 6.5439 -6.0917 H 1 noname 0.0254 51 H25 1.3745 5.6423 -7.3647 H 1 noname 0.0254 @BOND 1 1 17 1 2 1 21 1 3 2 22 1 4 2 25 1 5 3 21 2 6 4 22 2 7 5 13 1 8 5 16 1 9 5 35 1 10 6 8 1 11 6 21 1 12 6 40 1 13 7 19 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 17 1 18 8 27 1 19 9 12 1 20 9 28 1 21 9 29 1 22 10 11 1 23 10 13 2 24 10 15 1 25 11 14 1 26 11 16 2 27 12 15 2 28 12 18 1 29 13 20 1 30 14 19 1 31 14 30 1 32 14 31 1 33 15 32 1 34 16 22 1 35 17 33 1 36 17 34 1 37 18 20 2 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 41 1 46 24 42 1 47 24 43 1 48 25 26 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1