@MOLECULE 213778 55 59 1 SMALL USER_CHARGES @ATOM 1 F1 2.0692 -7.2430 -0.1461 F 1 noname -0.1661 2 C1 2.0996 -5.8724 -0.1453 C.3 1 noname 0.4161 3 F2 3.3744 -5.4434 -0.4109 F 1 noname -0.1661 4 F3 1.7076 -5.4073 1.0833 F 1 noname -0.1661 5 C2 1.1920 -5.3648 -1.1701 C.2 1 noname -0.0003 6 C3 0.0891 -4.5151 -0.8314 C.2 1 noname 0.0064 7 C4 1.3700 -5.6966 -2.5473 C.2 1 noname -0.0214 8 C5 -0.8680 -4.0155 -1.7899 C.2 1 noname -0.0070 9 C6 0.5085 -5.2121 -3.5772 C.2 1 noname -0.0424 10 N1 -2.0002 -3.2093 -1.3794 N.3 1 noname -0.1044 11 C7 -0.5912 -4.3833 -3.1801 C.2 1 noname -0.0252 12 C8 -2.8748 -2.6951 -2.4429 C.2 1 noname 0.0557 13 C9 -2.4216 -2.7569 -0.0640 C.2 1 noname 0.0536 14 O1 -3.4573 -3.4035 -3.2922 O.2 1 noname -0.2687 15 N2 -2.9683 -1.2244 -2.3663 N.3 1 noname -0.0437 16 C10 -2.2031 -3.4083 1.1984 C.2 1 noname 0.0535 17 C11 -3.1837 -1.5325 0.0604 C.2 1 noname 0.0308 18 C12 -3.6711 -0.8183 -1.1349 C.3 1 noname 0.0351 19 C13 -2.4581 -0.3338 -3.3331 C.3 1 noname -0.0041 20 N3 -1.6783 -4.6453 1.3537 N.2 1 noname -0.2163 21 C14 -2.5863 -2.7485 2.4106 C.2 1 noname 0.0316 22 C15 -3.5788 -0.9426 1.2705 C.2 1 noname 0.0230 23 C16 -1.4350 -5.2310 2.5679 C.2 1 noname 0.0260 24 N4 -3.2369 -1.5755 2.4110 N.2 1 noname -0.2321 25 C17 -2.3471 -3.2840 3.7001 C.2 1 noname 0.0061 26 C18 -0.8567 -6.5389 2.6027 C.2 1 noname -0.0002 27 C19 -1.7615 -4.5439 3.7765 C.2 1 noname -0.0010 28 C20 -1.1239 -7.4602 1.5467 C.2 1 noname 0.0273 29 C21 0.0024 -6.9647 3.6867 C.2 1 noname -0.0095 30 N5 -0.5537 -8.6966 1.6274 N.2 1 noname -0.2244 31 C22 0.5750 -8.2500 3.7647 C.2 1 noname 0.0043 32 C23 0.2590 -9.1036 2.6766 C.2 1 noname 0.0426 33 N6 0.7622 -10.3454 2.6612 N.3 1 noname -0.1137 34 C24 1.0164 -10.9509 1.4931 C.2 1 noname 0.1332 35 O2 1.4859 -12.1093 1.4787 O.2 1 noname -0.2760 36 C25 0.7451 -10.2575 0.2372 C.3 1 noname 0.0099 37 H1 -0.0283 -4.2327 0.2148 H 1 noname 0.0645 38 H2 2.1991 -6.3477 -2.8242 H 1 noname 0.0628 39 H3 0.6832 -5.4645 -4.6231 H 1 noname 0.0623 40 H4 -1.2461 -4.0164 -3.9704 H 1 noname 0.0639 41 H5 -3.4261 0.2324 -0.9800 H 1 noname 0.0487 42 H6 -4.7097 -1.1222 -1.2659 H 1 noname 0.0487 43 H7 -1.9763 0.5070 -2.8342 H 1 noname 0.0399 44 H8 -1.7295 -0.8525 -3.9563 H 1 noname 0.0399 45 H9 -3.2739 0.0324 -3.9563 H 1 noname 0.0399 46 H10 -4.1408 -0.0102 1.3236 H 1 noname 0.0843 47 H11 -2.6068 -2.7413 4.6090 H 1 noname 0.0646 48 H12 -1.5640 -4.9803 4.7556 H 1 noname 0.0646 49 H13 -1.7549 -7.2227 0.6902 H 1 noname 0.0847 50 H14 0.2330 -6.2727 4.4966 H 1 noname 0.0631 51 H15 1.2088 -8.5578 4.5963 H 1 noname 0.0656 52 H16 0.9499 -10.8251 3.5300 H 1 noname 0.1386 53 H17 0.5746 -10.9893 -0.5523 H 1 noname 0.0324 54 H18 -0.1408 -9.6327 0.3512 H 1 noname 0.0324 55 H19 1.5991 -9.6327 -0.0247 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 17 18 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 11 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 19 45 1 50 22 46 1 51 25 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 31 51 1 56 33 52 1 57 36 53 1 58 36 54 1 59 36 55 1 @SUBSTRUCTURE 1 noname 1