@MOLECULE 50380363 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.6662 1.3674 -2.2800 F 1 noname -0.1661 2 C1 1.9348 0.3286 -1.7646 C.3 1 noname 0.4169 3 F2 2.7529 -0.7545 -1.5712 F 1 noname -0.1661 4 F3 0.9345 -0.0050 -2.6409 F 1 noname -0.1661 5 C2 1.3501 0.7309 -0.4888 C.2 1 noname 0.0289 6 C3 -0.0830 0.7144 -0.3630 C.2 1 noname 0.0008 7 C4 2.2299 1.1177 0.5617 C.2 1 noname 0.0038 8 C5 -1.0015 0.3047 -1.3968 C.2 1 noname 0.0260 9 C6 -0.6113 1.1228 0.9076 C.2 1 noname 0.0258 10 C7 1.6031 1.5017 1.7810 C.2 1 noname 0.0381 11 N1 -2.3389 0.3377 -1.1099 N.2 1 noname -0.2617 12 C8 -0.6310 -0.1305 -2.7004 C.2 1 noname -0.0275 13 N2 0.2347 1.4947 1.9179 N.2 1 noname -0.2592 14 N3 2.3633 1.8782 2.8183 N.3 1 noname -0.1175 15 C9 -3.3530 -0.0439 -1.9288 C.2 1 noname 0.0840 16 C10 -1.6892 -0.5137 -3.5710 C.2 1 noname 0.0397 17 N4 -2.9908 -0.4918 -3.1564 N.2 1 noname -0.2503 18 N5 -4.6433 0.0673 -1.5717 N.3 1 noname -0.0564 19 N6 -1.5026 -0.7930 -4.8986 N.3 1 noname -0.0923 20 C11 -5.5556 -1.0355 -1.7927 C.3 1 noname 0.0296 21 C12 -5.0623 1.2828 -0.9147 C.3 1 noname 0.0296 22 C13 -1.1893 -2.1397 -5.3704 C.3 1 noname 0.0281 23 C14 -1.8528 0.2515 -5.8520 C.3 1 noname 0.0281 24 C15 -6.4037 -1.2941 -0.5113 C.3 1 noname 0.0600 25 C16 -5.6108 0.8903 0.4877 C.3 1 noname 0.0600 26 C17 -1.9950 -2.5641 -6.6419 C.3 1 noname 0.0599 27 C18 -3.0595 -0.2100 -6.7326 C.3 1 noname 0.0599 28 O1 -5.9220 -0.5362 0.6441 O.3 1 noname -0.3786 29 O2 -3.0870 -1.6377 -6.9892 O.3 1 noname -0.3786 30 H1 3.3131 1.1198 0.4404 H 1 noname 0.0662 31 H2 -1.6819 1.1513 1.1104 H 1 noname 0.0847 32 H3 0.4115 -0.1684 -3.0162 H 1 noname 0.0679 33 H4 3.3553 2.0200 2.6921 H 1 noname 0.1257 34 H5 1.9443 2.0200 3.7262 H 1 noname 0.1257 35 H6 -6.2308 -0.6980 -2.5791 H 1 noname 0.0459 36 H7 -4.9209 -1.9065 -1.9560 H 1 noname 0.0459 37 H8 -4.1582 1.8760 -0.7772 H 1 noname 0.0459 38 H9 -5.8868 1.6759 -1.5093 H 1 noname 0.0459 39 H10 -0.1387 -2.0919 -5.6568 H 1 noname 0.0459 40 H11 -1.5034 -2.7945 -4.5575 H 1 noname 0.0459 41 H12 -2.1834 1.0962 -5.2476 H 1 noname 0.0459 42 H13 -0.9839 0.3535 -6.5020 H 1 noname 0.0459 43 H14 -7.4049 -0.9080 -0.7028 H 1 noname 0.0580 44 H15 -6.2660 -2.3403 -0.2381 H 1 noname 0.0580 45 H16 -4.8091 1.0754 1.2026 H 1 noname 0.0580 46 H17 -6.5706 1.3939 0.6027 H 1 noname 0.0580 47 H18 -1.3080 -2.5111 -7.4865 H 1 noname 0.0580 48 H19 -2.4942 -3.5033 -6.4036 H 1 noname 0.0580 49 H20 -3.9679 -0.0202 -6.1608 H 1 noname 0.0580 50 H21 -2.9314 0.2396 -7.7173 H 1 noname 0.0580 @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 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 17 1 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 28 1 31 26 29 1 32 27 29 1 33 7 30 1 34 9 31 1 35 12 32 1 36 14 33 1 37 14 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1