@MOLECULE 66872873 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 5.0184 -3.3741 -3.2645 F 1 noname -0.1527 2 O1 9.3401 -7.0050 -2.9945 O.2 1 noname -0.2967 3 N1 7.0946 -5.1994 -1.8815 N.3 1 noname -0.0854 4 N2 8.5720 -8.7540 -1.8703 N.3 1 noname -0.0893 5 N3 7.1696 -3.5929 -0.3764 N.2 1 noname -0.2240 6 N4 5.7272 -1.7376 -0.1991 N.2 1 noname -0.2478 7 N5 7.6619 -1.9727 1.1001 N.3 1 noname 0.0239 8 N6 11.3507 2.0083 -0.1313 N.3 1 noname -0.1381 9 N7 13.9221 2.9006 0.5563 N.3 1 noname -0.3037 10 C1 4.9982 -6.4707 -2.2723 C.3 1 noname -0.0061 11 C2 5.8092 -8.3182 -2.8083 C.3 1 noname -0.0100 12 C3 6.4299 -6.0145 -2.8426 C.3 1 noname 0.0308 13 C4 7.0078 -7.3966 -3.2442 C.3 1 noname 0.0550 14 C5 5.4735 -7.7372 -1.4087 C.3 1 noname -0.0383 15 C6 4.0033 -6.9289 -3.3419 C.2 1 noname -0.0837 16 C7 4.5770 -8.0969 -3.6179 C.2 1 noname -0.0839 17 C8 8.3578 -7.7047 -2.6813 C.2 1 noname 0.0351 18 C9 6.5802 -4.0041 -1.5068 C.2 1 noname 0.0857 19 C10 5.5371 -3.2022 -2.0796 C.2 1 noname 0.0375 20 C11 6.7837 -2.4652 0.2407 C.2 1 noname 0.0778 21 C12 5.0695 -2.0994 -1.3276 C.2 1 noname 0.0577 22 C13 12.3310 1.7424 -1.1624 C.3 1 noname 0.0159 23 C14 11.4037 3.3128 0.5006 C.3 1 noname 0.0159 24 C15 13.7299 2.3130 -0.8119 C.3 1 noname 0.0112 25 C16 12.7585 3.5727 1.2074 C.3 1 noname 0.0112 26 C17 10.3706 1.1003 0.1720 C.2 1 noname -0.0581 27 C18 8.4443 -0.9326 0.7187 C.2 1 noname -0.0620 28 C19 10.1639 0.5777 1.4842 C.2 1 noname -0.0642 29 C20 9.2011 -0.3955 1.7415 C.2 1 noname -0.0616 30 C21 9.5383 0.5833 -0.8715 C.2 1 noname -0.0681 31 C22 15.1446 3.7344 0.7052 C.3 1 noname -0.0132 32 C23 8.5879 -0.4139 -0.6000 C.2 1 noname -0.0649 33 C24 10.9676 0.8897 2.6817 C.3 1 noname 0.0019 34 H1 4.5270 -5.7332 -1.6223 H 1 noname 0.0362 35 H2 6.0898 -9.3581 -2.7976 H 1 noname 0.0354 36 H3 6.3515 -5.4205 -3.7525 H 1 noname 0.0483 37 H4 7.1380 -7.4496 -4.3259 H 1 noname 0.0420 38 H5 4.6631 -8.2633 -0.8826 H 1 noname 0.0279 39 H6 6.3075 -7.5783 -0.7370 H 1 noname 0.0279 40 H7 3.2055 -6.4763 -3.7268 H 1 noname 0.0576 41 H8 4.2403 -8.7122 -4.3141 H 1 noname 0.0575 42 H9 7.8738 -5.5534 -1.4096 H 1 noname 0.1301 43 H10 7.8344 -9.3286 -1.6117 H 1 noname 0.1271 44 H11 9.4707 -8.9443 -1.5478 H 1 noname 0.1271 45 H12 4.2549 -1.5576 -1.6393 H 1 noname 0.0873 46 H13 10.5889 3.4755 1.2110 H 1 noname 0.0448 47 H14 11.3039 4.0835 -0.2661 H 1 noname 0.0448 48 H15 11.9892 2.2003 -2.0991 H 1 noname 0.0448 49 H16 12.4306 0.6709 -1.3779 H 1 noname 0.0448 50 H17 7.8376 -2.4708 1.9252 H 1 noname 0.1373 51 H18 13.9486 3.0802 -1.5542 H 1 noname 0.0443 52 H19 14.4530 1.5034 -0.9464 H 1 noname 0.0443 53 H20 12.8000 3.2387 2.2380 H 1 noname 0.0443 54 H21 12.8609 4.6555 1.3139 H 1 noname 0.0443 55 H22 9.0397 -0.7429 2.6787 H 1 noname 0.0642 56 H23 9.6306 0.8908 -1.8375 H 1 noname 0.0640 57 H24 15.3003 4.0520 1.7401 H 1 noname 0.0394 58 H25 15.0095 4.6225 0.0893 H 1 noname 0.0394 59 H26 16.0416 3.2085 0.3816 H 1 noname 0.0394 60 H27 8.0105 -0.7617 -1.3935 H 1 noname 0.0639 61 H28 10.3540 1.4826 3.3844 H 1 noname 0.0280 62 H29 11.3219 -0.0245 3.1874 H 1 noname 0.0280 63 H30 11.8757 1.4120 2.3920 H 1 noname 0.0280 @BOND 1 1 19 1 2 2 17 2 3 12 3 1 4 3 18 1 5 3 42 1 6 4 17 1 7 4 43 1 8 4 44 1 9 5 18 2 10 5 20 1 11 6 20 2 12 6 21 1 13 7 20 1 14 7 27 1 15 7 50 1 16 8 22 1 17 8 23 1 18 8 26 1 19 9 24 1 20 9 25 1 21 9 31 1 22 10 12 1 23 10 14 1 24 10 15 1 25 10 34 1 26 11 13 1 27 11 14 1 28 11 16 1 29 11 35 1 30 12 13 1 31 12 36 1 32 13 17 1 33 13 37 1 34 14 38 1 35 14 39 1 36 15 16 2 37 15 40 1 38 16 41 1 39 18 19 1 40 19 21 2 41 21 45 1 42 22 24 1 43 22 48 1 44 22 49 1 45 23 25 1 46 23 46 1 47 23 47 1 48 24 51 1 49 24 52 1 50 25 53 1 51 25 54 1 52 26 28 2 53 26 30 1 54 27 29 2 55 27 32 1 56 28 29 1 57 28 33 1 58 29 55 1 59 30 32 2 60 30 56 1 61 31 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 @SUBSTRUCTURE 1 noname 1