@MOLECULE 50381158 52 55 1 SMALL USER_CHARGES @ATOM 1 F1 3.2639 -4.3286 3.9237 F 1 noname -0.1661 2 C1 2.8938 -3.0716 4.3270 C.3 1 noname 0.4163 3 F2 3.5455 -2.7546 5.4908 F 1 noname -0.1661 4 F3 1.5396 -3.0396 4.5382 F 1 noname -0.1661 5 C2 3.2479 -2.1045 3.2921 C.2 1 noname -0.0159 6 C3 2.3378 -1.7974 2.2872 C.2 1 noname -0.0166 7 C4 4.4950 -1.4909 3.3116 C.2 1 noname -0.0292 8 C5 2.6749 -0.8767 1.3020 C.2 1 noname -0.0459 9 C6 1.0280 -2.4419 2.2667 C.3 1 noname 0.0081 10 C7 4.8320 -0.5702 2.3263 C.2 1 noname -0.0601 11 C8 3.9220 -0.2631 1.3215 C.2 1 noname -0.0527 12 C9 1.7191 -0.5541 0.2465 C.3 1 noname 0.0371 13 N1 2.2771 -0.8766 -1.0076 N.3 1 noname 0.0318 14 C10 2.2000 -2.0297 -1.6690 C.2 1 noname 0.0044 15 C11 3.0134 -0.0897 -1.8175 C.2 1 noname -0.0025 16 N2 1.5790 -3.1767 -1.3015 N.2 1 noname -0.2071 17 N3 2.8673 -1.9641 -2.8399 N.3 1 noname 0.1213 18 N4 3.3632 -0.7715 -2.9309 N.2 1 noname -0.2220 19 C12 3.3792 1.2950 -1.5337 C.3 1 noname -0.0097 20 C13 1.6417 -4.2844 -2.1185 C.2 1 noname -0.0139 21 C14 2.9665 -3.0141 -3.7243 C.2 1 noname 0.1057 22 N5 1.0500 -5.4021 -1.5733 N.3 1 noname -0.1050 23 C15 2.3351 -4.2333 -3.3675 C.2 1 noname 0.0842 24 O1 3.5895 -2.8978 -4.8017 O.2 1 noname -0.2751 25 C16 -0.3081 -5.7855 -1.9312 C.3 1 noname 0.0307 26 C17 1.7737 -6.0975 -0.5377 C.3 1 noname 0.0282 27 C18 -1.1588 -6.1548 -0.6572 C.3 1 noname 0.0680 28 C19 0.9379 -6.0494 0.7808 C.3 1 noname 0.0603 29 O2 -0.5237 -5.9884 0.6350 O.3 1 noname -0.3756 30 C20 -2.4769 -5.3784 -0.6813 C.3 1 noname -0.0374 31 H1 5.2086 -1.7317 4.0995 H 1 noname 0.0628 32 H2 0.6890 -2.6086 3.2892 H 1 noname 0.0280 33 H3 0.3156 -1.8005 1.7478 H 1 noname 0.0280 34 H4 1.1014 -3.3976 1.7478 H 1 noname 0.0280 35 H5 5.8100 -0.0890 2.3416 H 1 noname 0.0622 36 H6 4.1863 0.4589 0.5488 H 1 noname 0.0626 37 H7 0.8590 -1.2114 0.3743 H 1 noname 0.0490 38 H8 1.5836 0.5275 0.2495 H 1 noname 0.0490 39 H9 3.4192 1.4464 -0.4550 H 1 noname 0.0307 40 H10 4.3562 1.5088 -1.9671 H 1 noname 0.0307 41 H11 2.6352 1.9634 -1.9671 H 1 noname 0.0307 42 H12 2.3812 -5.0987 -4.0285 H 1 noname 0.0709 43 H13 -0.7444 -4.8901 -2.3740 H 1 noname 0.0462 44 H14 -0.1955 -6.6898 -2.5293 H 1 noname 0.0462 45 H15 1.8313 -7.1347 -0.8677 H 1 noname 0.0459 46 H16 2.6872 -5.5231 -0.3837 H 1 noname 0.0459 47 H17 -1.2970 -7.2360 -0.6521 H 1 noname 0.0613 48 H18 1.1117 -6.9969 1.2908 H 1 noname 0.0580 49 H19 1.1922 -5.1108 1.2732 H 1 noname 0.0580 50 H20 -2.8039 -5.1857 0.3405 H 1 noname 0.0257 51 H21 -2.3312 -4.4313 -1.2008 H 1 noname 0.0257 52 H22 -3.2346 -5.9649 -1.2008 H 1 noname 0.0257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 10 11 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 17 18 1 23 20 22 1 24 20 23 2 25 21 24 2 26 21 23 1 27 22 25 1 28 22 26 1 29 27 25 1 30 26 28 1 31 27 29 1 32 27 30 1 33 28 29 1 34 7 31 1 35 9 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1