@MOLECULE 46 49 1 SMALL USER_CHARGES @ATOM 1 C1 7.6208 -12.8619 8.3928 C.3 1 noname 0.0075 2 C2 6.9682 -12.0021 7.3740 C.2 1 noname -0.0360 3 C3 5.5582 -11.9858 7.2961 C.2 1 noname -0.0075 4 C4 4.8934 -11.1470 6.3835 C.2 1 noname 0.0037 5 C5 5.6227 -10.3106 5.5092 C.2 1 noname 0.0179 6 C6 7.0335 -10.3686 5.5462 C.2 1 noname -0.0160 7 C7 7.7025 -11.1803 6.4837 C.2 1 noname -0.0125 8 O1 9.0593 -11.1393 6.5192 O.3 1 noname -0.2868 9 N1 4.8957 -9.4971 4.6861 N.3 1 noname 0.0187 10 C8 5.1575 -8.2187 4.2753 C.2 1 noname 0.0442 11 N2 6.4263 -7.7247 4.2427 N.2 1 noname -0.2391 12 C9 6.7192 -6.4569 3.8679 C.2 1 noname 0.0486 13 N3 5.7139 -5.6180 3.5267 N.2 1 noname -0.2488 14 C10 4.4184 -6.0230 3.5453 C.2 1 noname 0.0543 15 C11 4.0866 -7.3600 3.9048 C.2 1 noname -0.0127 16 C12 2.7193 -7.7373 3.9088 C.2 1 noname -0.0076 17 C13 1.7115 -6.8010 3.6070 C.2 1 noname -0.0140 18 C14 2.0500 -5.4682 3.3025 C.2 1 noname 0.0267 19 C15 3.4069 -5.0940 3.2377 C.2 1 noname 0.0267 20 O2 1.0732 -4.5349 3.0658 O.3 1 noname -0.2687 21 C16 0.7889 -3.7195 4.2249 C.3 1 noname 0.0784 22 C17 -0.1079 -2.6044 3.8303 C.2 1 noname -0.0434 23 C18 0.4010 -1.2985 3.6291 C.2 1 noname -0.0497 24 C19 -0.4585 -0.2302 3.3125 C.2 1 noname -0.0585 25 C20 -1.8414 -0.4551 3.1874 C.2 1 noname -0.0611 26 C21 -2.3583 -1.7541 3.3495 C.2 1 noname -0.0585 27 C22 -1.4955 -2.8226 3.6613 C.2 1 noname -0.0497 28 F1 3.5856 -11.1434 6.3821 F 1 noname -0.1645 29 H1 7.3541 -12.5105 9.3896 H 1 noname 0.0280 30 H2 7.2849 -13.8914 8.2686 H 1 noname 0.0280 31 H3 8.7027 -12.8152 8.2686 H 1 noname 0.0280 32 H4 4.9734 -12.6313 7.9513 H 1 noname 0.0657 33 H5 7.6156 -9.7773 4.8394 H 1 noname 0.0668 34 H6 9.3554 -11.1304 7.4323 H 1 noname 0.2182 35 H7 4.0405 -9.8991 4.3296 H 1 noname 0.1358 36 H8 7.7538 -6.1149 3.8412 H 1 noname 0.1062 37 H9 2.4386 -8.7631 4.1476 H 1 noname 0.0631 38 H10 0.6659 -7.1090 3.6090 H 1 noname 0.0650 39 H11 3.6761 -4.0784 2.9476 H 1 noname 0.0673 40 H12 0.2333 -4.3525 4.9169 H 1 noname 0.0623 41 H13 1.7378 -3.2791 4.5310 H 1 noname 0.0623 42 H14 1.4713 -1.1127 3.7195 H 1 noname 0.0626 43 H15 -0.0533 0.7708 3.1642 H 1 noname 0.0622 44 H16 -2.5113 0.3756 2.9653 H 1 noname 0.0622 45 H17 -3.4273 -1.9328 3.2336 H 1 noname 0.0622 46 H18 -1.9050 -3.8266 3.7727 H 1 noname 0.0626 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 2 7 1 8 7 8 1 9 5 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 10 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 14 19 1 22 18 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 23 24 1 27 24 25 2 28 25 26 1 29 26 27 2 30 22 27 1 31 4 28 1 32 1 29 1 33 1 30 1 34 1 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 12 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1