@MOLECULE 50341218 43 47 1 SMALL USER_CHARGES @ATOM 1 F1 4.9757 -4.0652 1.4658 F 1 noname -0.1586 2 C1 4.1452 -3.1444 1.0721 C.2 1 noname 0.0600 3 C2 4.0312 -1.9467 1.8520 C.2 1 noname 0.0491 4 C3 3.3857 -3.3731 -0.1212 C.2 1 noname 0.0100 5 C4 3.0785 -0.9655 1.4479 C.2 1 noname 0.0215 6 C5 4.8689 -1.7370 3.0292 C.3 1 noname 0.4189 7 C6 2.5245 -2.3182 -0.5579 C.2 1 noname -0.0101 8 C7 2.3078 -1.1218 0.2309 C.2 1 noname -0.0114 9 F2 6.1891 -1.7543 2.6597 F 1 noname -0.1660 10 F3 4.6360 -2.7353 3.9396 F 1 noname -0.1660 11 F4 4.5683 -0.5244 3.5939 F 1 noname -0.1660 12 N1 1.3935 -0.1079 -0.1360 N.3 1 noname -0.1150 13 C8 -0.0214 -0.2092 -0.1156 C.2 1 noname 0.0145 14 C9 1.9848 1.1141 -0.4697 C.2 1 noname 0.1014 15 C10 -0.8528 -1.3715 0.0326 C.2 1 noname 0.0167 16 C11 -0.7773 1.0109 -0.3382 C.2 1 noname 0.0112 17 O1 3.2304 1.1608 -0.5639 O.2 1 noname -0.2762 18 C12 1.2503 2.3041 -0.7072 C.2 1 noname 0.0510 19 C13 -2.2899 -1.2257 0.0624 C.2 1 noname 0.0435 20 C14 -0.3975 -2.6908 -0.0316 C.2 1 noname -0.0081 21 C15 -2.1757 1.1115 -0.2834 C.2 1 noname 0.0096 22 C16 -0.1520 2.2386 -0.6223 C.2 1 noname 0.0024 23 N2 -2.8673 -0.0126 -0.0447 N.2 1 noname -0.2434 24 C17 -3.2292 -2.2942 0.0643 C.2 1 noname -0.0073 25 C18 -1.2951 -3.7569 -0.3420 C.2 1 noname -0.0318 26 C19 -2.7067 -3.5894 -0.1820 C.2 1 noname -0.0247 27 C20 -0.7263 -4.8594 -1.0322 C.2 1 noname 0.0098 28 C21 -1.0317 -6.2127 -1.0214 C.2 1 noname 0.0275 29 C22 0.3078 -4.7470 -1.9687 C.2 1 noname -0.0747 30 N3 -0.1629 -6.7933 -1.8734 N.2 1 noname -0.2991 31 N4 0.6361 -5.9450 -2.4329 N.3 1 noname -0.0313 32 H1 3.4600 -4.3100 -0.6734 H 1 noname 0.0653 33 H2 2.9377 -0.0862 2.0765 H 1 noname 0.0646 34 H3 2.0197 -2.4290 -1.5176 H 1 noname 0.0640 35 H4 1.7493 3.2427 -0.9483 H 1 noname 0.0675 36 H5 0.6571 -2.8883 0.1602 H 1 noname 0.0636 37 H6 -2.7159 2.0477 -0.4241 H 1 noname 0.0846 38 H7 -0.7517 3.1357 -0.7761 H 1 noname 0.0631 39 H8 -4.2915 -2.1295 0.2446 H 1 noname 0.0645 40 H9 -3.3804 -4.4438 -0.2473 H 1 noname 0.0629 41 H10 -1.8077 -6.7234 -0.4512 H 1 noname 0.0863 42 H11 0.8005 -3.8324 -2.2985 H 1 noname 0.0813 43 H12 1.3649 -6.1709 -3.0947 H 1 noname 0.1747 @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 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 18 22 2 24 19 23 1 25 19 24 2 26 20 25 1 27 21 23 2 28 24 26 1 29 25 27 1 30 25 26 2 31 27 28 1 32 27 29 2 33 28 30 2 34 29 31 1 35 30 31 1 36 4 32 1 37 5 33 1 38 7 34 1 39 18 35 1 40 20 36 1 41 21 37 1 42 22 38 1 43 24 39 1 44 26 40 1 45 28 41 1 46 29 42 1 47 31 43 1 @SUBSTRUCTURE 1 noname 1