@MOLECULE 136431 55 60 1 SMALL USER_CHARGES @ATOM 1 F1 0.7497 -0.0432 6.7726 F 1 noname -0.1578 2 C1 1.3390 0.6511 5.8435 C.2 1 noname 0.0652 3 C2 2.6306 1.2371 6.0647 C.2 1 noname 0.0404 4 C3 0.7254 0.8522 4.5818 C.2 1 noname 0.0262 5 C4 3.1797 1.2789 7.3632 C.2 1 noname 0.0921 6 C5 3.3498 1.9522 5.0567 C.2 1 noname 0.0010 7 C6 1.4087 1.6236 3.5745 C.2 1 noname -0.0041 8 N1 4.4499 1.5909 7.6808 N.2 1 noname -0.2705 9 N2 2.4733 1.1922 8.5007 N.2 1 noname -0.1846 10 C7 2.7242 2.1502 3.8087 C.2 1 noname -0.0277 11 C8 0.7862 1.8754 2.3144 C.2 1 noname 0.0614 12 N3 4.5212 1.7407 8.9584 N.3 1 noname -0.0026 13 C9 3.3146 1.5031 9.4929 C.2 1 noname -0.0102 14 C10 1.3205 2.5340 1.2094 C.2 1 noname 0.0214 15 C11 -0.5004 1.5381 1.8603 C.2 1 noname 0.0444 16 N4 2.5408 3.0732 1.0202 N.2 1 noname -0.1911 17 N5 0.3951 2.5808 0.2257 N.3 1 noname -0.0577 18 N6 -0.6799 1.9868 0.6056 N.2 1 noname -0.2971 19 C12 2.8737 3.6677 -0.1624 C.2 1 noname 0.0801 20 C13 0.6087 3.1637 -0.9896 C.2 1 noname -0.0350 21 N7 4.1597 4.1669 -0.2440 N.3 1 noname -0.0698 22 C14 1.8851 3.7119 -1.2123 C.2 1 noname 0.0215 23 C15 4.8945 4.7029 0.8590 C.2 1 noname 0.1401 24 C16 5.0436 4.1225 -1.3657 C.3 1 noname 0.0528 25 O1 4.5367 5.5532 1.7026 O.2 1 noname -0.2293 26 O2 6.1385 4.0192 0.7495 O.3 1 noname -0.1849 27 C17 5.0689 5.4531 -2.1496 C.3 1 noname -0.0224 28 C18 6.3667 3.8030 -0.6487 C.3 1 noname 0.0746 29 C19 6.1908 5.5446 -3.2476 C.3 1 noname -0.0488 30 C20 3.5964 5.7764 -2.5786 C.3 1 noname -0.0488 31 C21 5.6946 6.3686 -4.4704 C.3 1 noname -0.0530 32 C22 3.3312 5.2938 -4.0145 C.3 1 noname -0.0530 33 C23 4.2955 5.9531 -5.0498 C.3 1 noname -0.0533 34 H1 -0.2567 0.4204 4.3890 H 1 noname 0.0660 35 H2 4.3533 2.3381 5.2358 H 1 noname 0.0631 36 H3 3.2522 2.7048 3.0329 H 1 noname 0.0629 37 H4 5.3658 1.9967 9.4495 H 1 noname 0.1766 38 H5 3.0613 1.5538 10.5519 H 1 noname 0.1028 39 H6 -1.2660 0.9946 2.4140 H 1 noname 0.0864 40 H7 -0.1876 3.1897 -1.7335 H 1 noname 0.0815 41 H8 2.1040 4.1625 -2.1803 H 1 noname 0.0670 42 H9 4.7198 3.3864 -2.1015 H 1 noname 0.0505 43 H10 5.3999 6.2594 -1.4951 H 1 noname 0.0320 44 H11 6.5736 2.7389 -0.7623 H 1 noname 0.0590 45 H12 7.1114 4.5385 -0.9528 H 1 noname 0.0590 46 H13 7.0129 6.1106 -2.8096 H 1 noname 0.0270 47 H14 6.3591 4.5302 -3.6093 H 1 noname 0.0270 48 H15 2.9430 5.1876 -1.9347 H 1 noname 0.0270 49 H16 3.5049 6.8623 -2.6012 H 1 noname 0.0270 50 H17 5.5678 7.3853 -4.0983 H 1 noname 0.0267 51 H18 6.4132 6.1644 -5.2641 H 1 noname 0.0267 52 H19 3.5577 4.2276 -4.0176 H 1 noname 0.0267 53 H20 2.3279 5.6386 -4.2646 H 1 noname 0.0267 54 H21 3.8111 6.8824 -5.3495 H 1 noname 0.0266 55 H22 4.4996 5.1810 -5.7917 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 32 33 1 39 4 34 1 40 6 35 1 41 10 36 1 42 12 37 1 43 13 38 1 44 15 39 1 45 20 40 1 46 22 41 1 47 24 42 1 48 27 43 1 49 28 44 1 50 28 45 1 51 29 46 1 52 29 47 1 53 30 48 1 54 30 49 1 55 31 50 1 56 31 51 1 57 32 52 1 58 32 53 1 59 33 54 1 60 33 55 1 @SUBSTRUCTURE 1 noname 1