@MOLECULE DB07362 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 3.9346 -3.8982 -2.7837 S.3 1 noname -0.1703 2 C1 5.0430 -2.6370 -3.3104 C.2 1 noname 0.0922 3 C2 2.7535 -2.9337 -1.9240 C.2 1 noname 0.0535 4 N1 4.4659 -1.5309 -2.7806 N.2 1 noname -0.2022 5 N2 6.1611 -2.7422 -4.0414 N.3 1 noname -0.0810 6 C3 3.3107 -1.6506 -2.0680 C.2 1 noname 0.0315 7 C4 1.5350 -3.4361 -1.2804 C.3 1 noname 0.0485 8 C5 6.8731 -1.6465 -4.3384 C.2 1 noname 0.1293 9 C6 0.7610 -2.3886 -0.4606 C.3 1 noname 0.0064 10 O1 6.4942 -0.5263 -3.9334 O.2 1 noname -0.2524 11 N3 7.9912 -1.7518 -5.0694 N.3 1 noname -0.1241 12 N4 -0.5833 -2.7132 -0.2080 N.3 1 noname -0.0990 13 C7 8.7031 -0.6561 -5.3663 C.2 1 noname -0.0118 14 C8 -1.2856 -1.8381 0.5310 C.2 1 noname 0.0498 15 C9 9.8629 -0.7652 -6.1246 C.2 1 noname -0.0004 16 C10 8.2819 0.5897 -4.9160 C.2 1 noname -0.0322 17 N5 -1.3761 -0.5014 0.2258 N.2 1 noname -0.2322 18 C11 -1.8296 -2.2947 1.7494 C.2 1 noname 0.0350 19 C12 10.6015 0.3713 -6.4326 C.2 1 noname -0.0023 20 C13 9.0204 1.7262 -5.2240 C.2 1 noname -0.0444 21 C14 -1.9215 0.4245 1.0728 C.2 1 noname 0.0300 22 N6 -1.8820 -3.4934 2.3322 N.3 1 noname 0.0129 23 C15 -2.3662 -1.3395 2.5919 C.2 1 noname 0.0636 24 C16 10.1802 1.6171 -5.9823 C.2 1 noname -0.0261 25 C17 11.8197 0.2567 -7.2291 C.3 1 noname 0.4161 26 N7 -2.4046 -0.0147 2.2734 N.2 1 noname -0.2365 27 N8 -2.4416 -3.3273 3.4940 N.2 1 noname -0.2745 28 C18 -1.4184 -4.7100 1.7909 C.3 1 noname -0.0292 29 C19 -2.7691 -2.0371 3.7211 C.2 1 noname 0.0630 30 F1 12.8928 0.0641 -6.3979 F 1 noname -0.1661 31 F2 11.7076 -0.8086 -8.0849 F 1 noname -0.1661 32 F3 12.0026 1.4068 -7.9526 F 1 noname -0.1661 33 H1 6.4672 -3.6474 -4.3686 H 1 noname 0.1409 34 H2 2.8537 -0.7616 -1.6334 H 1 noname 0.0851 35 H3 0.8857 -3.7263 -2.1063 H 1 noname 0.0338 36 H4 1.8858 -4.1874 -0.5729 H 1 noname 0.0338 37 H5 1.2115 -2.3542 0.5314 H 1 noname 0.0436 38 H6 0.7014 -1.4827 -1.0638 H 1 noname 0.0436 39 H7 8.2973 -2.6569 -5.3966 H 1 noname 0.1385 40 H8 -1.0320 -3.5517 -0.5480 H 1 noname 0.1297 41 H9 10.1933 -1.7421 -6.4777 H 1 noname 0.0645 42 H10 7.3724 0.6753 -4.3214 H 1 noname 0.0639 43 H11 8.6900 2.7031 -4.8709 H 1 noname 0.0623 44 H12 -1.9696 1.4787 0.7997 H 1 noname 0.1062 45 H13 10.7593 2.5084 -6.2239 H 1 noname 0.0628 46 H14 -1.1584 -5.3922 2.6003 H 1 noname 0.0453 47 H15 -2.2008 -5.1561 1.1770 H 1 noname 0.0453 48 H16 -0.5375 -4.5223 1.1770 H 1 noname 0.0453 49 H17 -3.2515 -1.6456 4.6167 H 1 noname 0.0880 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 21 1 22 18 22 1 23 18 23 2 24 19 24 2 25 19 25 1 26 20 24 1 27 21 26 2 28 22 27 1 29 22 28 1 30 23 29 1 31 23 26 1 32 25 30 1 33 25 31 1 34 25 32 1 35 27 29 2 36 5 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 9 37 1 41 9 38 1 42 11 39 1 43 12 40 1 44 15 41 1 45 16 42 1 46 20 43 1 47 21 44 1 48 24 45 1 49 28 46 1 50 28 47 1 51 28 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1