@MOLECULE 125361 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.8992 -12.5850 -2.7798 F 1 noname -0.1644 2 C1 3.0203 -11.2901 -2.8157 C.2 1 noname 0.0301 3 C2 3.1287 -10.5692 -1.6322 C.2 1 noname 0.0170 4 C3 3.0413 -10.6276 -4.0375 C.2 1 noname -0.0083 5 C4 3.2581 -9.1858 -1.6705 C.2 1 noname -0.0052 6 C5 3.1707 -9.2442 -4.0758 C.2 1 noname -0.0377 7 N1 3.3625 -8.4908 -0.5296 N.3 1 noname -0.1228 8 C6 3.2791 -8.5233 -2.8923 C.2 1 noname -0.0378 9 C7 3.4873 -7.1571 -0.5666 C.2 1 noname 0.1255 10 O1 3.5062 -6.5613 -1.6653 O.2 1 noname -0.2532 11 N2 3.5918 -6.4621 0.5743 N.3 1 noname -0.1043 12 C8 3.7165 -5.1284 0.5374 C.2 1 noname 0.0120 13 N3 4.3416 -4.5364 -0.5452 N.2 1 noname -0.2308 14 C9 3.2060 -4.3551 1.6065 C.2 1 noname -0.0020 15 C10 4.5165 -3.1635 -0.6701 C.2 1 noname 0.0058 16 C11 3.3939 -2.9454 1.4626 C.2 1 noname -0.0292 17 C12 4.0272 -2.3004 0.3726 C.2 1 noname 0.0022 18 N4 4.1816 -0.9403 0.2841 N.3 1 noname 0.0147 19 C13 3.9759 0.3294 0.8560 C.2 1 noname 0.0624 20 N5 4.5434 1.1607 -0.0834 N.2 1 noname -0.2486 21 C14 3.3925 0.9479 2.0387 C.2 1 noname 0.0099 22 C15 4.6061 2.5238 0.0001 C.2 1 noname 0.0086 23 C16 2.7391 0.3922 3.1797 C.2 1 noname 0.0827 24 C17 3.4722 2.3844 2.1012 C.2 1 noname -0.0056 25 C18 4.0631 3.1880 1.1139 C.2 1 noname -0.0421 26 N6 2.2551 1.1889 4.2026 N.2 1 noname -0.2174 27 N7 2.5720 -0.9510 3.2945 N.2 1 noname -0.2388 28 C19 1.6322 0.6674 5.2913 C.2 1 noname 0.0964 29 C20 1.9481 -1.4927 4.3819 C.2 1 noname 0.0686 30 N8 1.4880 -0.6710 5.3640 N.2 1 noname -0.2276 31 N9 1.1732 1.4624 6.2674 N.3 1 noname -0.0771 32 C21 1.7768 -2.9386 4.4896 C.3 1 noname 0.0696 33 H1 3.1122 -11.0887 -0.6741 H 1 noname 0.0670 34 H2 2.9563 -11.1930 -4.9655 H 1 noname 0.0653 35 H3 3.1872 -8.7247 -5.0339 H 1 noname 0.0624 36 H4 3.3473 -8.9722 0.3581 H 1 noname 0.1385 37 H5 3.3805 -7.4384 -2.9224 H 1 noname 0.0639 38 H6 3.5765 -6.9435 1.4621 H 1 noname 0.1400 39 H7 2.7110 -4.8063 2.4664 H 1 noname 0.0656 40 H8 5.0203 -2.7768 -1.5560 H 1 noname 0.0857 41 H9 3.0192 -2.3019 2.2587 H 1 noname 0.0641 42 H10 4.6616 -0.8198 -0.5964 H 1 noname 0.1358 43 H11 5.0829 3.0740 -0.8111 H 1 noname 0.0839 44 H12 3.0527 2.9038 2.9628 H 1 noname 0.0631 45 H13 4.0986 4.2734 1.2075 H 1 noname 0.0639 46 H14 1.7917 1.7620 7.0075 H 1 noname 0.1273 47 H15 0.2087 1.7620 6.2630 H 1 noname 0.1273 48 H16 1.7430 -3.2232 5.5413 H 1 noname 0.0312 49 H17 0.8459 -3.2314 4.0040 H 1 noname 0.0312 50 H18 2.6135 -3.4408 4.0040 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 23 26 2 28 23 27 1 29 24 25 1 30 26 28 1 31 27 29 2 32 28 30 2 33 28 31 1 34 29 32 1 35 29 30 1 36 3 33 1 37 4 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 11 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 31 46 1 50 31 47 1 51 32 48 1 52 32 49 1 53 32 50 1 @SUBSTRUCTURE 1 noname 1