@MOLECULE 111632 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 4.4908 -2.4109 4.5326 F 1 noname -0.1678 2 C1 4.5082 -3.6740 3.9998 C.3 1 noname 0.4169 3 F2 4.8690 -3.6079 2.6788 F 1 noname -0.1678 4 F3 5.4127 -4.4455 4.6826 F 1 noname -0.1678 5 C2 3.1155 -4.2964 4.1176 C.3 1 noname 0.1622 6 O1 2.7838 -4.2757 5.4981 O.3 1 noname -0.3803 7 C3 2.0833 -3.4160 3.3384 C.3 1 noname -0.0019 8 C4 3.1999 -5.8257 3.8038 C.3 1 noname -0.0019 9 C5 0.9294 -4.1915 2.6094 C.3 1 noname 0.0076 10 C6 2.3272 -6.2764 2.5980 C.3 1 noname 0.0076 11 N1 1.0320 -5.6394 2.6414 N.3 1 noname -0.0898 12 C7 -0.0395 -6.4558 2.8744 C.2 1 noname 0.0563 13 N2 -0.1790 -6.9089 4.1632 N.2 1 noname -0.2405 14 C8 -0.9110 -6.9169 1.8408 C.2 1 noname 0.0226 15 C9 -1.1074 -7.8385 4.5212 C.2 1 noname 0.0409 16 C10 -0.8326 -6.4934 0.6101 C.1 1 noname -0.0112 17 C11 -1.8669 -7.8880 2.2303 C.2 1 noname 0.0318 18 N3 -1.9209 -8.3070 3.5315 N.2 1 noname -0.2612 19 C12 -0.7503 -6.0906 -0.5051 C.1 1 noname -0.0264 20 C13 -2.7921 -8.4401 1.2450 C.3 1 noname 0.0469 21 C14 -0.6593 -5.6554 -1.7022 C.2 1 noname -0.0258 22 C15 -2.1713 -9.6820 0.6022 C.3 1 noname -0.0597 23 C16 0.2372 -4.5892 -2.0004 C.2 1 noname 0.0130 24 C17 -1.4596 -6.2449 -2.7322 C.2 1 noname -0.0243 25 N4 0.2982 -4.1568 -3.3065 N.2 1 noname -0.2633 26 C18 -1.3750 -5.7753 -4.0787 C.2 1 noname -0.0315 27 C19 -0.4648 -4.7077 -4.3279 C.2 1 noname 0.0173 28 N5 -0.3426 -4.2256 -5.5722 N.3 1 noname -0.1209 29 H1 2.7060 -5.1760 5.8221 H 1 noname 0.2112 30 H2 1.5904 -2.8101 4.0987 H 1 noname 0.0312 31 H3 2.6561 -2.9354 2.5453 H 1 noname 0.0312 32 H4 4.2318 -6.0126 3.5067 H 1 noname 0.0312 33 H5 2.7832 -6.3321 4.6745 H 1 noname 0.0312 34 H6 0.0098 -3.9822 3.1559 H 1 noname 0.0436 35 H7 1.0012 -3.9473 1.5496 H 1 noname 0.0436 36 H8 2.7981 -5.9048 1.6879 H 1 noname 0.0436 37 H9 2.1257 -7.3416 2.7115 H 1 noname 0.0436 38 H10 -1.1949 -8.1902 5.5491 H 1 noname 0.1062 39 H11 -3.6693 -8.7631 1.8055 H 1 noname 0.0329 40 H12 -2.8905 -7.6817 0.4683 H 1 noname 0.0329 41 H13 -1.8308 -10.3631 1.3821 H 1 noname 0.0234 42 H14 -2.9165 -10.1817 -0.0168 H 1 noname 0.0234 43 H15 -1.3243 -9.3858 -0.0168 H 1 noname 0.0234 44 H16 0.8632 -4.1141 -1.2450 H 1 noname 0.0853 45 H17 -2.1409 -7.0600 -2.4884 H 1 noname 0.0637 46 H18 -1.9757 -6.2106 -4.8773 H 1 noname 0.0656 47 H19 -1.1671 -4.0440 -6.1266 H 1 noname 0.1257 48 H20 0.5739 -4.0440 -5.9557 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 15 38 1 41 20 39 1 42 20 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 26 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1