@MOLECULE 50237710 61 65 1 SMALL USER_CHARGES @ATOM 1 F1 8.9061 -1.4887 -6.7425 F 1 noname -0.1661 2 C1 9.4748 -0.8234 -5.6873 C.3 1 noname 0.4162 3 F2 10.2274 0.2215 -6.1580 F 1 noname -0.1661 4 F3 10.2773 -1.6839 -4.9835 F 1 noname -0.1661 5 C2 8.4247 -0.3113 -4.8118 C.2 1 noname -0.0032 6 C3 8.3266 -0.6998 -3.4536 C.2 1 noname -0.0227 7 C4 7.4468 0.6014 -5.2716 C.2 1 noname -0.0276 8 C5 7.3229 -0.1911 -2.5547 C.2 1 noname -0.0070 9 C6 6.4019 1.1111 -4.4271 C.2 1 noname -0.0131 10 N1 7.2695 -0.6628 -1.2619 N.3 1 noname -0.0452 11 C7 6.3604 0.7485 -3.0523 C.2 1 noname -0.0290 12 N2 5.3802 1.8774 -4.8669 N.3 1 noname -0.1379 13 C8 8.2654 -0.6169 -0.3488 C.2 1 noname -0.0408 14 C9 6.2254 -1.3142 -0.7048 C.2 1 noname -0.0892 15 C10 4.8898 1.8649 -6.2017 C.2 1 noname 0.0833 16 N3 7.8630 -1.2430 0.7646 N.2 1 noname -0.2358 17 C11 6.6114 -1.6817 0.5761 C.2 1 noname 0.0106 18 O1 5.2729 1.0016 -7.0205 O.2 1 noname -0.2776 19 C12 3.9326 2.8830 -6.5836 C.2 1 noname -0.0211 20 C13 5.8000 -2.4142 1.5439 C.3 1 noname 0.0381 21 C14 3.6146 2.8264 -7.9635 C.2 1 noname -0.0087 22 C15 3.3146 3.8380 -5.7122 C.2 1 noname -0.0327 23 C16 2.6278 3.7265 -8.4501 C.2 1 noname -0.0207 24 C17 2.3777 4.7864 -6.2108 C.2 1 noname -0.0516 25 N4 2.0848 3.4693 -9.6615 N.3 1 noname 0.0310 26 C18 2.0494 4.7168 -7.5936 C.2 1 noname -0.0302 27 C19 1.0286 2.6097 -9.7591 C.2 1 noname 0.0896 28 C20 1.1014 5.6770 -8.1513 C.3 1 noname 0.0055 29 N5 0.4407 2.3637 -10.9580 N.2 1 noname -0.2179 30 N6 0.5096 1.9626 -8.6654 N.2 1 noname -0.2311 31 C21 -0.6251 1.5105 -11.0561 C.2 1 noname 0.0302 32 C22 -0.5378 1.1091 -8.6911 C.2 1 noname 0.0135 33 C23 -1.1942 1.2999 -12.3237 C.2 1 noname 0.0043 34 C24 -1.1533 0.8601 -9.9150 C.2 1 noname -0.0140 35 C25 -1.1552 2.3500 -13.3059 C.2 1 noname 0.0221 36 C26 -1.8153 0.0430 -12.6580 C.2 1 noname -0.0159 37 N7 -1.7286 2.0928 -14.5286 N.2 1 noname -0.2467 38 C27 -2.4063 -0.1914 -13.9243 C.2 1 noname -0.0188 39 C28 -2.3325 0.8868 -14.8451 C.2 1 noname 0.0040 40 H1 9.0551 -1.4214 -3.0840 H 1 noname 0.0648 41 H2 7.5002 0.9227 -6.3118 H 1 noname 0.0645 42 H3 5.6070 1.1813 -2.3941 H 1 noname 0.0659 43 H4 4.9674 2.4825 -4.1716 H 1 noname 0.1374 44 H5 9.2397 -0.1485 -0.4883 H 1 noname 0.1019 45 H6 5.2678 -1.5044 -1.1895 H 1 noname 0.0815 46 H7 6.1038 -2.1400 2.5542 H 1 noname 0.0296 47 H8 4.7489 -2.1641 1.4001 H 1 noname 0.0296 48 H9 5.9417 -3.4853 1.4001 H 1 noname 0.0296 49 H10 4.1105 2.1169 -8.6258 H 1 noname 0.0647 50 H11 3.5617 3.8432 -4.6506 H 1 noname 0.0630 51 H12 1.9294 5.5365 -5.5592 H 1 noname 0.0626 52 H13 2.4641 3.9146 -10.4849 H 1 noname 0.1373 53 H14 0.5897 6.1952 -7.3403 H 1 noname 0.0280 54 H15 1.6367 6.4016 -8.7649 H 1 noname 0.0280 55 H16 0.3701 5.1510 -8.7649 H 1 noname 0.0280 56 H17 -0.8717 0.6417 -7.7647 H 1 noname 0.0841 57 H18 -2.0088 0.1874 -9.9768 H 1 noname 0.0661 58 H19 -0.6991 3.3237 -13.1267 H 1 noname 0.0846 59 H20 -1.8389 -0.7624 -11.9239 H 1 noname 0.0630 60 H21 -2.8857 -1.1380 -14.1734 H 1 noname 0.0638 61 H22 -2.7598 0.7838 -15.8425 H 1 noname 0.0839 @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 12 1 12 9 11 1 13 10 13 1 14 10 14 1 15 12 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 1 36 31 34 2 37 32 34 1 38 33 35 2 39 33 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 6 40 1 45 7 41 1 46 11 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 20 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 32 56 1 61 34 57 1 62 35 58 1 63 36 59 1 64 38 60 1 65 39 61 1 @SUBSTRUCTURE 1 noname 1