@MOLECULE 125457 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 5.6270 -4.6723 -0.0391 F 1 noname -0.1465 2 C1 4.4093 -4.2167 -0.0873 C.2 1 noname 0.0783 3 C2 3.2979 -5.0407 -0.4398 C.2 1 noname 0.0787 4 C3 4.0881 -2.8519 0.2096 C.2 1 noname 0.0228 5 O1 3.5087 -6.3409 -0.7354 O.3 1 noname -0.2346 6 N1 2.0152 -4.5395 -0.4854 N.2 1 noname -0.2146 7 C4 2.7499 -2.3256 0.1630 C.2 1 noname 0.0044 8 C5 3.4115 -7.1174 0.4495 C.3 1 noname 0.0441 9 C6 1.7301 -3.2316 -0.1978 C.2 1 noname 0.0025 10 N2 2.5040 -1.0102 0.4576 N.3 1 noname 0.0143 11 C7 1.5494 -0.0082 0.5803 C.2 1 noname 0.0567 12 N3 2.3084 1.0713 0.9496 N.2 1 noname -0.2483 13 C8 0.1101 0.1923 0.4391 C.2 1 noname 0.0101 14 C9 1.8264 2.3242 1.1974 C.2 1 noname 0.0090 15 C10 -0.9499 -0.6966 0.0773 C.2 1 noname 0.0827 16 C11 -0.3649 1.5198 0.7064 C.2 1 noname -0.0047 17 C12 0.4507 2.5936 1.0818 C.2 1 noname -0.0351 18 N4 -2.2568 -0.2581 0.0130 N.2 1 noname -0.2173 19 N5 -0.7210 -1.9990 -0.2164 N.2 1 noname -0.2387 20 C13 -0.0972 3.9221 1.3397 C.3 1 noname 0.0305 21 C14 -3.2785 -1.0779 -0.3266 C.2 1 noname 0.0964 22 C15 -1.7198 -2.8551 -0.5620 C.2 1 noname 0.0686 23 C16 -0.1043 4.7316 0.0414 C.3 1 noname 0.0498 24 C17 0.7662 4.6365 2.3814 C.3 1 noname -0.0562 25 N6 -2.9893 -2.3755 -0.6111 N.2 1 noname -0.2275 26 N7 -4.5381 -0.6241 -0.3809 N.3 1 noname -0.0771 27 C18 -1.4346 -4.2530 -0.8719 C.3 1 noname 0.0696 28 O2 -0.9056 4.0686 -0.9254 O.3 1 noname -0.3956 29 H1 4.9020 -2.1810 0.4846 H 1 noname 0.0672 30 H2 3.4326 -8.1765 0.1926 H 1 noname 0.0535 31 H3 4.2507 -6.8859 1.1055 H 1 noname 0.0535 32 H4 2.4767 -6.8859 0.9601 H 1 noname 0.0535 33 H5 0.6899 -2.9113 -0.2561 H 1 noname 0.0857 34 H6 3.4058 -0.6116 0.6765 H 1 noname 0.1358 35 H7 2.5334 3.1024 1.4848 H 1 noname 0.0842 36 H8 -1.4308 1.7294 0.6171 H 1 noname 0.0635 37 H9 -1.1120 3.7809 1.7114 H 1 noname 0.0373 38 H10 -0.6079 5.6784 0.2366 H 1 noname 0.0569 39 H11 0.9068 4.7259 -0.3657 H 1 noname 0.0569 40 H12 0.4321 4.3601 3.3814 H 1 noname 0.0237 41 H13 1.8081 4.3434 2.2524 H 1 noname 0.0237 42 H14 0.6734 5.7148 2.2524 H 1 noname 0.0237 43 H15 -4.7164 0.3699 -0.4013 H 1 noname 0.1273 44 H16 -5.3093 -1.2760 -0.4013 H 1 noname 0.1273 45 H17 -1.3199 -4.8146 0.0552 H 1 noname 0.0312 46 H18 -2.2574 -4.6719 -1.4512 H 1 noname 0.0312 47 H19 -0.5134 -4.3160 -1.4512 H 1 noname 0.0312 48 H20 -1.5610 3.5264 -0.4804 H 1 noname 0.2100 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 4 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 16 36 1 39 20 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 26 43 1 46 26 44 1 47 27 45 1 48 27 46 1 49 27 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1