@MOLECULE DB07159 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 6.1482 1.7281 -0.4174 F 1 noname -0.1517 2 C1 5.4906 1.1978 0.5720 C.2 1 noname 0.0490 3 C2 4.0730 1.1741 0.6471 C.2 1 noname 0.0896 4 C3 6.1139 0.5853 1.6838 C.2 1 noname 0.0599 5 N1 3.4135 0.6105 1.7212 N.2 1 noname -0.2125 6 N2 3.3323 1.7432 -0.3403 N.3 1 noname 0.0430 7 N3 5.3744 0.0348 2.7034 N.2 1 noname -0.2378 8 C4 4.0158 0.0141 2.7830 C.2 1 noname 0.0796 9 C5 1.9811 1.6498 -0.2645 C.2 1 noname 0.0206 10 N4 3.3426 -0.5369 3.8022 N.3 1 noname 0.0299 11 N5 1.4146 0.4134 -0.1083 N.2 1 noname -0.2232 12 C6 1.2264 2.8422 -0.1417 C.2 1 noname -0.0172 13 C7 2.5557 -1.5178 3.3394 C.2 1 noname -0.0234 14 C8 0.0933 0.2601 0.1902 C.2 1 noname 0.0616 15 C9 -0.1522 2.7058 0.1189 C.2 1 noname -0.0047 16 C10 1.7561 -2.2400 4.2175 C.2 1 noname -0.0278 17 C11 2.5391 -1.8131 1.9812 C.2 1 noname -0.0278 18 N6 -0.4482 -0.9523 0.4747 N.3 1 noname -0.0970 19 C12 -0.7230 1.4177 0.2738 C.2 1 noname 0.0289 20 C13 0.9398 -3.2576 3.7374 C.2 1 noname 0.0330 21 C14 1.7228 -2.8306 1.5011 C.2 1 noname 0.0330 22 C15 -1.6091 -1.0971 1.3073 C.2 1 noname 0.1533 23 O1 -2.0791 1.2883 0.4912 O.3 1 noname -0.2540 24 O2 0.1632 -3.9590 4.5902 O.3 1 noname -0.2648 25 C16 0.9232 -3.5528 2.3792 C.2 1 noname 0.0280 26 O3 1.7067 -3.1174 0.1820 O.3 1 noname -0.2648 27 O4 -1.8481 -2.1198 1.9852 O.2 1 noname -0.2628 28 C17 -2.5405 0.1523 1.2787 C.3 1 noname 0.1427 29 C18 0.8832 -5.0856 5.0685 C.3 1 noname 0.0424 30 O5 0.1304 -4.5411 1.9129 O.3 1 noname -0.2612 31 C19 2.6933 -4.0986 -0.1012 C.3 1 noname 0.0424 32 C20 -3.9357 -0.2623 0.8070 C.3 1 noname -0.0269 33 C21 -2.7146 0.5665 2.7413 C.3 1 noname -0.0269 34 C22 0.8448 -5.7682 1.9288 C.3 1 noname 0.0425 35 H1 7.2003 0.5360 1.7574 H 1 noname 0.0873 36 H2 3.7747 2.2234 -1.1109 H 1 noname 0.1373 37 H3 3.4169 -0.2563 4.7696 H 1 noname 0.1373 38 H4 1.6876 3.8245 -0.2436 H 1 noname 0.0657 39 H5 -0.7763 3.5957 0.2006 H 1 noname 0.0652 40 H6 1.7691 -2.0085 5.2825 H 1 noname 0.0668 41 H7 3.1662 -1.2467 1.2926 H 1 noname 0.0668 42 H8 0.0151 -1.7507 0.0647 H 1 noname 0.1388 43 H9 0.8810 -5.0822 6.1585 H 1 noname 0.0535 44 H10 0.4107 -5.9990 4.7071 H 1 noname 0.0535 45 H11 1.9106 -5.0404 4.7071 H 1 noname 0.0535 46 H12 3.0911 -4.4941 0.8334 H 1 noname 0.0535 47 H13 2.2455 -4.9084 -0.6771 H 1 noname 0.0535 48 H14 3.5007 -3.6463 -0.6771 H 1 noname 0.0535 49 H15 -4.5707 -0.4510 1.6726 H 1 noname 0.0265 50 H16 -4.3686 0.5375 0.2062 H 1 noname 0.0265 51 H17 -3.8616 -1.1687 0.2062 H 1 noname 0.0265 52 H18 -2.7888 -0.3245 3.3648 H 1 noname 0.0265 53 H19 -1.8557 1.1595 3.0557 H 1 noname 0.0265 54 H20 -3.6232 1.1595 2.8453 H 1 noname 0.0265 55 H21 1.0218 -6.0723 2.9604 H 1 noname 0.0535 56 H22 0.2613 -6.5349 1.4190 H 1 noname 0.0535 57 H23 1.7996 -5.6394 1.4190 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 2 27 21 26 1 28 21 25 1 29 22 27 2 30 22 28 1 31 23 28 1 32 24 29 1 33 25 30 1 34 26 31 1 35 28 32 1 36 28 33 1 37 30 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 29 43 1 47 29 44 1 48 29 45 1 49 31 46 1 50 31 47 1 51 31 48 1 52 32 49 1 53 32 50 1 54 32 51 1 55 33 52 1 56 33 53 1 57 33 54 1 58 34 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1