@MOLECULE 50300088 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 4.8403 5.7182 2.3904 F 1 noname -0.1691 2 C1 5.1214 4.6387 3.1875 C.3 1 noname 0.4059 3 F2 6.2487 4.8959 3.9242 F 1 noname -0.1691 4 F3 4.0665 4.4070 4.0319 F 1 noname -0.1691 5 C2 5.3545 3.4055 2.3123 C.3 1 noname 0.0427 6 N1 5.6437 2.2953 3.1321 N.3 1 noname 0.0499 7 N2 6.8218 1.9249 3.5242 N.2 1 noname -0.2868 8 C3 4.7530 1.4433 3.6392 C.2 1 noname 0.1134 9 C4 6.7963 0.8314 4.3143 C.2 1 noname 0.0339 10 N3 3.4031 1.4285 3.4800 N.2 1 noname -0.2419 11 C5 5.4473 0.5089 4.4050 C.2 1 noname -0.0157 12 C6 2.6625 0.4631 4.0915 C.2 1 noname 0.0748 13 C7 4.6876 -0.5023 5.0339 C.2 1 noname 0.0580 14 N4 3.3231 -0.4611 4.8630 N.2 1 noname -0.2575 15 C8 1.2817 0.4147 3.9395 C.2 1 noname -0.0184 16 N5 5.1936 -1.4610 5.8703 N.3 1 noname -0.0844 17 C9 0.5471 -0.5804 4.5738 C.2 1 noname -0.0118 18 C10 0.6354 1.3615 3.1533 C.2 1 noname -0.0118 19 C11 5.7149 -1.0751 7.1424 C.3 1 noname 0.0419 20 C12 4.8221 -2.8443 5.8571 C.3 1 noname 0.0314 21 C13 -0.8337 -0.6288 4.4219 C.2 1 noname -0.0222 22 C14 -0.7454 1.3131 3.0014 C.2 1 noname -0.0222 23 C15 7.0140 -1.7784 7.5656 C.3 1 noname 0.0632 24 C16 4.6760 -1.7347 8.0214 C.3 1 noname -0.0071 25 C17 5.0844 -3.0556 7.3737 C.3 1 noname 0.0724 26 C18 -1.4800 0.3180 3.6356 C.2 1 noname -0.0033 27 O1 6.4988 -3.1251 7.6785 O.3 1 noname -0.3750 28 N6 -2.8111 0.2713 3.4892 N.3 1 noname -0.1344 29 C19 -3.5766 -0.2202 4.4730 C.2 1 noname 0.0375 30 O2 -4.8184 -0.2637 4.3364 O.2 1 noname -0.2749 31 N7 -3.0109 -0.6650 5.6034 N.3 1 noname -0.0607 32 C20 -3.8164 -1.1822 6.6387 C.3 1 noname -0.0076 33 H1 4.4165 3.1600 1.8145 H 1 noname 0.0585 34 H2 6.2566 3.5722 1.7236 H 1 noname 0.0585 35 H3 7.6530 0.3323 4.7672 H 1 noname 0.0865 36 H4 1.0539 -1.3228 5.1903 H 1 noname 0.0630 37 H5 1.2114 2.1418 2.6559 H 1 noname 0.0630 38 H6 5.8758 0.0028 7.1238 H 1 noname 0.0496 39 H7 3.7579 -2.9209 5.6340 H 1 noname 0.0462 40 H8 5.5457 -3.3975 5.2584 H 1 noname 0.0462 41 H9 -1.4097 -1.4091 4.9192 H 1 noname 0.0639 42 H10 -1.2522 2.0555 2.3848 H 1 noname 0.0639 43 H11 7.7317 -1.7551 6.7456 H 1 noname 0.0583 44 H12 7.3104 -1.4419 8.5591 H 1 noname 0.0583 45 H13 4.9686 -1.6997 9.0708 H 1 noname 0.0310 46 H14 3.6681 -1.4427 7.7267 H 1 noname 0.0310 47 H15 4.6171 -3.9744 7.7280 H 1 noname 0.0617 48 H16 -3.2375 0.6066 2.6372 H 1 noname 0.1384 49 H17 -2.0048 -0.6120 5.6732 H 1 noname 0.1320 50 H18 -3.7925 -2.2715 6.6080 H 1 noname 0.0397 51 H19 -3.4373 -0.8375 7.6007 H 1 noname 0.0397 52 H20 -4.8421 -0.8375 6.5077 H 1 noname 0.0397 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 19 16 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 25 20 1 27 21 26 2 28 22 26 1 29 23 27 1 30 24 25 1 31 25 27 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 5 33 1 38 5 34 1 39 9 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 20 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 28 48 1 53 31 49 1 54 32 50 1 55 32 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1