@MOLECULE 74892828 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 1.3909 -1.6364 2.0150 F 1 noname -0.1520 2 O1 -2.7670 6.3243 1.3358 O.3 1 noname -0.2770 3 O2 -0.9990 9.4731 1.2646 O.3 1 noname -0.3821 4 O3 8.1309 2.8401 0.5550 O.2 1 noname -0.2812 5 N1 2.4227 0.1265 0.1091 N.3 1 noname 0.0187 6 N2 -1.7687 1.4068 -1.1403 N.3 1 noname 0.0265 7 N3 0.2950 0.4071 -0.7477 N.2 1 noname -0.2154 8 N4 5.9846 3.2625 0.3810 N.3 1 noname -0.1413 9 N5 -1.5715 -0.2841 0.4885 N.2 1 noname -0.2404 10 C1 2.8032 1.4378 0.3039 C.2 1 noname -0.0237 11 C2 -2.0388 2.6176 -0.5368 C.2 1 noname -0.0401 12 C3 4.1070 1.7987 -0.0247 C.2 1 noname -0.0324 13 C4 4.6422 3.0394 0.3854 C.2 1 noname -0.0233 14 C5 -2.5291 5.1376 0.7117 C.2 1 noname -0.0202 15 C6 1.1265 -0.2349 0.1095 C.2 1 noname 0.0886 16 C7 -2.8414 3.5956 -1.1828 C.2 1 noname -0.0437 17 C8 -1.5451 2.9433 0.7558 C.2 1 noname -0.0437 18 C9 1.9513 2.4290 0.8207 C.2 1 noname -0.0573 19 C10 -1.0422 0.4373 -0.5344 C.2 1 noname 0.0791 20 C11 -3.0973 4.8336 -0.5541 C.2 1 noname -0.0299 21 C12 -1.7398 4.1767 1.3625 C.2 1 noname -0.0299 22 C13 3.7497 4.0625 0.8517 C.2 1 noname -0.0570 23 C14 2.3734 3.7531 1.0365 C.2 1 noname -0.0552 24 C15 -1.7384 7.2399 0.9553 C.3 1 noname 0.0768 25 C16 0.6042 -1.0208 1.1643 C.2 1 noname 0.0461 26 C17 -2.0050 8.5607 1.6612 C.3 1 noname 0.0703 27 C18 -0.7968 -1.0364 1.3117 C.2 1 noname 0.0592 28 C19 6.9842 2.3848 0.7157 C.2 1 noname 0.0852 29 C20 6.8282 1.0826 1.2259 C.2 1 noname 0.0267 30 C21 -1.2139 10.7223 1.9046 C.3 1 noname 0.0357 31 C22 7.7307 0.4443 1.9668 C.2 1 noname -0.0491 32 H1 4.6878 1.1264 -0.5481 H 1 noname 0.0656 33 H2 2.9185 -0.4473 0.7140 H 1 noname 0.1358 34 H3 -1.4218 1.5607 -2.0329 H 1 noname 0.1373 35 H4 -3.2537 3.4055 -2.0995 H 1 noname 0.0640 36 H5 -1.0454 2.2618 1.3117 H 1 noname 0.0640 37 H6 1.0028 2.2230 1.0365 H 1 noname 0.0639 38 H7 -3.6979 5.5292 -1.0130 H 1 noname 0.0650 39 H8 -1.3126 4.3638 2.2806 H 1 noname 0.0650 40 H9 4.0772 5.0045 1.0882 H 1 noname 0.0639 41 H10 1.6945 4.4858 1.2793 H 1 noname 0.0623 42 H11 -1.7683 7.3921 -0.1236 H 1 noname 0.0596 43 H12 -0.7459 6.8517 1.1839 H 1 noname 0.0596 44 H13 6.2189 4.1777 0.1828 H 1 noname 0.1374 45 H14 -2.9808 8.9427 1.3610 H 1 noname 0.0590 46 H15 -1.9932 8.4496 2.7455 H 1 noname 0.0590 47 H16 -1.2179 -1.5434 2.0842 H 1 noname 0.0873 48 H17 6.0055 0.5504 1.0749 H 1 noname 0.0668 49 H18 -0.4389 11.4252 1.5991 H 1 noname 0.0529 50 H19 -2.1911 11.1128 1.6204 H 1 noname 0.0529 51 H20 -1.1768 10.5879 2.9857 H 1 noname 0.0529 52 H21 7.5467 -0.4734 2.2893 H 1 noname 0.0539 53 H22 8.5861 0.8872 2.1955 H 1 noname 0.0539 @BOND 1 1 25 1 2 2 14 1 3 2 24 1 4 3 26 1 5 3 30 1 6 4 28 2 7 5 10 1 8 5 15 1 9 5 33 1 10 6 11 1 11 6 19 1 12 6 34 1 13 7 15 2 14 7 19 1 15 8 13 1 16 8 28 1 17 8 44 1 18 9 19 2 19 9 27 1 20 10 12 2 21 10 18 1 22 11 16 2 23 11 17 1 24 12 13 1 25 12 32 1 26 13 22 2 27 14 20 2 28 14 21 1 29 15 25 1 30 16 20 1 31 16 35 1 32 17 21 2 33 17 36 1 34 18 23 2 35 18 37 1 36 20 38 1 37 21 39 1 38 22 23 1 39 22 40 1 40 23 41 1 41 24 26 1 42 24 42 1 43 24 43 1 44 25 27 2 45 26 45 1 46 26 46 1 47 27 47 1 48 28 29 1 49 29 31 2 50 29 48 1 51 30 49 1 52 30 50 1 53 30 51 1 54 31 52 1 55 31 53 1 @SUBSTRUCTURE 1 noname 1