@MOLECULE 50312057 62 66 1 SMALL USER_CHARGES @ATOM 1 F1 0.0917 -9.3349 6.0853 F 1 noname -0.1661 2 C1 -0.0751 -9.8348 4.8196 C.3 1 noname 0.4161 3 F2 1.1202 -9.7906 4.1496 F 1 noname -0.1661 4 F3 -0.5092 -11.1331 4.8946 F 1 noname -0.1661 5 C2 -1.0633 -9.0317 4.1054 C.2 1 noname 0.0063 6 C3 -0.6576 -7.9275 3.3649 C.2 1 noname 0.0211 7 C4 -2.4099 -9.3712 4.1661 C.2 1 noname -0.0049 8 C5 -1.5985 -7.1629 2.6850 C.2 1 noname -0.0007 9 C6 -3.3507 -8.6066 3.4861 C.2 1 noname -0.0358 10 C7 -1.1928 -6.0588 1.9445 C.2 1 noname 0.0856 11 C8 -2.9450 -7.5024 2.7456 C.2 1 noname -0.0100 12 O1 0.0181 -5.7534 1.8900 O.2 1 noname -0.2775 13 N1 -2.0998 -5.3216 1.2890 N.3 1 noname -0.1387 14 C9 -1.7087 -4.2572 0.5751 C.2 1 noname -0.0142 15 C10 -0.5818 -3.5394 0.9583 C.2 1 noname -0.0131 16 C11 -2.4299 -3.8709 -0.5486 C.2 1 noname -0.0302 17 C12 -0.1761 -2.4352 0.2178 C.2 1 noname -0.0238 18 C13 -2.0243 -2.7668 -1.2891 C.2 1 noname -0.0464 19 C14 0.9508 -1.7174 0.6009 C.2 1 noname -0.0272 20 C15 -0.8973 -2.0489 -0.9059 C.2 1 noname -0.0386 21 N2 1.9802 -2.3434 1.2462 N.3 1 noname -0.0580 22 C16 1.0429 -0.3176 0.3233 C.2 1 noname 0.0048 23 N3 2.0904 -3.5860 1.5862 N.2 1 noname -0.2981 24 C17 3.0852 -1.6722 1.6295 C.2 1 noname 0.0177 25 C18 2.2227 0.3643 0.7405 C.2 1 noname 0.0426 26 C19 3.2781 -3.7569 2.2036 C.2 1 noname 0.0439 27 N4 3.2195 -0.3401 1.3880 N.2 1 noname -0.2193 28 C20 3.9570 -2.5426 2.2544 C.2 1 noname 0.0581 29 C21 5.2064 -2.2722 2.8002 C.2 1 noname -0.0350 30 C22 5.9414 -3.2923 3.3930 C.2 1 noname -0.0333 31 C23 5.7209 -0.9818 2.7533 C.2 1 noname -0.0333 32 C24 7.1908 -3.0219 3.9389 C.2 1 noname -0.0453 33 C25 6.9703 -0.7114 3.2992 C.2 1 noname -0.0453 34 C26 7.7052 -1.7314 3.8920 C.2 1 noname -0.0368 35 C27 9.0176 -1.4474 4.4654 C.3 1 noname 0.0228 36 N5 8.8649 -1.0730 5.8703 N.3 1 noname -0.3050 37 C28 10.1790 -0.7886 6.4445 C.3 1 noname -0.0133 38 C29 8.2408 -2.1736 6.6029 C.3 1 noname -0.0133 39 H1 0.3983 -7.6613 3.3174 H 1 noname 0.0636 40 H2 -2.7280 -10.2370 4.7468 H 1 noname 0.0628 41 H3 -4.4066 -8.8728 3.5337 H 1 noname 0.0623 42 H4 -3.6828 -6.9029 2.2124 H 1 noname 0.0630 43 H5 -3.0782 -5.5684 1.3331 H 1 noname 0.1374 44 H6 -0.0162 -3.8423 1.8395 H 1 noname 0.0646 45 H7 -3.3137 -4.4338 -0.8490 H 1 noname 0.0639 46 H8 -2.5898 -2.4638 -2.1702 H 1 noname 0.0623 47 H9 -0.5792 -1.1831 -1.4866 H 1 noname 0.0629 48 H10 0.2402 0.2122 -0.1895 H 1 noname 0.0659 49 H11 2.3635 1.4306 0.5633 H 1 noname 0.0840 50 H12 3.6288 -4.7121 2.5944 H 1 noname 0.0864 51 H13 5.5380 -4.3042 3.4298 H 1 noname 0.0629 52 H14 5.1445 -0.1819 2.2885 H 1 noname 0.0629 53 H15 7.7672 -3.8218 4.4037 H 1 noname 0.0626 54 H16 7.3737 0.3006 3.2624 H 1 noname 0.0626 55 H17 9.5773 -2.3825 4.4475 H 1 noname 0.0480 56 H18 9.4044 -0.5707 3.9459 H 1 noname 0.0480 57 H19 10.1111 -0.8033 7.5323 H 1 noname 0.0394 58 H20 10.8911 -1.5451 6.1146 H 1 noname 0.0394 59 H21 10.5146 0.1946 6.1146 H 1 noname 0.0394 60 H22 8.3397 -1.9992 7.6743 H 1 noname 0.0394 61 H23 7.1846 -2.2321 6.3403 H 1 noname 0.0394 62 H24 8.7329 -3.1101 6.3403 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 20 1 22 19 21 1 23 19 22 2 24 21 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 1 29 24 28 2 30 25 27 2 31 26 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 36 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 11 42 1 47 13 43 1 48 15 44 1 49 16 45 1 50 18 46 1 51 20 47 1 52 22 48 1 53 25 49 1 54 26 50 1 55 30 51 1 56 31 52 1 57 32 53 1 58 33 54 1 59 35 55 1 60 35 56 1 61 37 57 1 62 37 58 1 63 37 59 1 64 38 60 1 65 38 61 1 66 38 62 1 @SUBSTRUCTURE 1 noname 1