@MOLECULE 50300081 54 57 1 SMALL USER_CHARGES @ATOM 1 F1 2.0640 -3.5252 2.5977 F 1 noname -0.1691 2 C1 1.2529 -2.4314 2.4385 C.3 1 noname 0.4059 3 F2 1.0206 -1.8531 3.6596 F 1 noname -0.1691 4 F3 0.0616 -2.8227 1.8841 F 1 noname -0.1691 5 C2 1.9364 -1.4194 1.5167 C.3 1 noname 0.0427 6 N1 1.1023 -0.2945 1.3530 N.3 1 noname 0.0499 7 N2 1.1066 0.7695 2.1044 N.2 1 noname -0.2868 8 C3 0.1739 -0.1432 0.3987 C.2 1 noname 0.1133 9 C4 0.2011 1.6724 1.6983 C.2 1 noname 0.0338 10 N3 -0.2435 -0.9635 -0.5995 N.2 1 noname -0.2422 11 C5 -0.4018 1.0955 0.5817 C.2 1 noname -0.0161 12 C6 -1.2477 -0.5997 -1.4659 C.2 1 noname 0.0747 13 C7 -1.4126 1.5019 -0.3077 C.2 1 noname 0.0578 14 N4 -1.7717 0.6335 -1.2910 N.2 1 noname -0.2578 15 C8 -1.7943 -1.4065 -2.5079 C.2 1 noname -0.0184 16 N5 -2.1374 2.6305 -0.2479 N.3 1 noname -0.0868 17 C9 -2.8714 -0.9368 -3.3516 C.2 1 noname -0.0118 18 C10 -1.2498 -2.7236 -2.7095 C.2 1 noname -0.0118 19 C11 -1.6755 3.8425 -0.8558 C.3 1 noname 0.0281 20 C12 -3.4780 2.4884 0.2209 C.3 1 noname 0.0281 21 C13 -3.3934 -1.7629 -4.3930 C.2 1 noname -0.0222 22 C14 -1.7603 -3.5584 -3.7440 C.2 1 noname -0.0222 23 C15 -2.8047 4.6520 -1.6127 C.3 1 noname 0.0599 24 C16 -4.4719 2.7898 -0.9566 C.3 1 noname 0.0599 25 C17 -2.8209 -3.0602 -4.5686 C.2 1 noname -0.0033 26 O1 -4.0748 3.9127 -1.8162 O.3 1 noname -0.3786 27 N6 -3.2960 -3.8442 -5.5460 N.3 1 noname -0.1342 28 C18 -2.4904 -4.7330 -6.1433 C.2 1 noname 0.0389 29 O2 -2.9336 -5.4643 -7.0550 O.2 1 noname -0.2745 30 N7 -1.2097 -4.8377 -5.7632 N.3 1 noname -0.0567 31 C19 -0.3620 -5.7728 -6.3917 C.3 1 noname 0.0325 32 C20 1.0359 -5.6889 -5.7754 C.3 1 noname 0.1024 33 F4 1.8601 -6.5982 -6.3866 F 1 noname -0.2495 34 H1 2.8273 -1.0468 2.0224 H 1 noname 0.0585 35 H2 2.0186 -1.8645 0.5251 H 1 noname 0.0585 36 H3 0.0034 2.6387 2.1623 H 1 noname 0.0865 37 H4 -3.2964 0.0555 -3.2002 H 1 noname 0.0630 38 H5 -0.4446 -3.0917 -2.0737 H 1 noname 0.0630 39 H6 -1.3431 4.4478 -0.0125 H 1 noname 0.0459 40 H7 -0.9556 3.5035 -1.6007 H 1 noname 0.0459 41 H8 -3.5749 1.4374 0.4933 H 1 noname 0.0459 42 H9 -3.5982 3.2614 0.9798 H 1 noname 0.0459 43 H10 -4.2033 -1.4142 -5.0336 H 1 noname 0.0639 44 H11 -1.3489 -4.5554 -3.9010 H 1 noname 0.0639 45 H12 -3.0795 5.4878 -0.9691 H 1 noname 0.0580 46 H13 -2.4370 4.8390 -2.6216 H 1 noname 0.0580 47 H14 -4.4542 1.9233 -1.6177 H 1 noname 0.0580 48 H15 -5.4105 3.1124 -0.5060 H 1 noname 0.0580 49 H16 -4.2613 -3.7653 -5.8324 H 1 noname 0.1384 50 H17 -0.8919 -4.2283 -5.0231 H 1 noname 0.1324 51 H18 -0.7814 -6.7497 -6.1511 H 1 noname 0.0460 52 H19 -0.2954 -5.4493 -7.4305 H 1 noname 0.0460 53 H20 1.4650 -4.7165 -6.0169 H 1 noname 0.0637 54 H21 0.9789 -6.0169 -4.7375 H 1 noname 0.0637 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 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 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 5 34 1 38 5 35 1 39 9 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 27 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 32 53 1 57 32 54 1 @SUBSTRUCTURE 1 noname 1