@MOLECULE 70969086 51 53 1 SMALL USER_CHARGES @ATOM 1 F1 3.9607 4.6238 5.8078 F 1 noname -0.1658 2 O1 0.0093 -4.2466 1.1900 O.2 1 noname -0.2922 3 O2 3.1259 -1.0492 1.0100 O.2 1 noname -0.2821 4 N1 1.5504 -1.7739 -0.4432 N.3 1 noname -0.0578 5 N2 1.2983 2.5910 0.5813 N.3 1 noname 0.0123 6 N3 2.1362 1.5957 0.5788 N.2 1 noname -0.2517 7 N4 -0.6404 -3.6559 -0.8664 N.3 1 noname -0.0850 8 C1 2.4207 -3.9184 -1.2646 C.3 1 noname -0.0139 9 C2 1.6588 -3.1615 -0.1298 C.3 1 noname 0.0927 10 C3 3.8343 -3.3062 -1.4365 C.3 1 noname -0.0582 11 C4 2.6011 -5.4126 -0.8739 C.3 1 noname -0.0582 12 C5 1.6835 -3.8170 -2.6347 C.3 1 noname -0.0582 13 C6 0.2909 -3.6902 0.1044 C.2 1 noname 0.0416 14 C7 2.1033 -0.8152 0.3195 C.2 1 noname 0.0538 15 C8 1.5027 0.4405 0.3690 C.2 1 noname 0.0706 16 C9 0.1493 0.7382 0.2757 C.2 1 noname 0.0233 17 C10 0.0508 2.1309 0.4089 C.2 1 noname -0.0420 18 C11 1.6662 3.9522 0.7658 C.3 1 noname 0.0071 19 C12 -0.9901 -0.0647 0.1706 C.2 1 noname -0.0222 20 C13 -1.1929 2.7741 0.4166 C.2 1 noname -0.0319 21 C14 2.2633 4.1395 2.0934 C.2 1 noname -0.0497 22 C15 -2.2490 0.5585 0.2644 C.2 1 noname -0.0508 23 C16 -2.3508 1.9709 0.3812 C.2 1 noname -0.0487 24 C17 1.6649 5.0021 3.0300 C.2 1 noname -0.0390 25 C18 3.4454 3.4468 2.4369 C.2 1 noname -0.0390 26 C19 2.2473 5.1680 4.2987 C.2 1 noname -0.0066 27 C20 4.0152 3.6044 3.7024 C.2 1 noname -0.0066 28 C21 3.4204 4.4695 4.6350 C.2 1 noname 0.0189 29 H1 2.2219 -3.2764 0.8119 H 1 noname 0.0572 30 H2 4.3714 -3.7954 -2.2472 H 1 noname 0.0236 31 H3 2.2429 -4.2523 -3.4404 H 1 noname 0.0236 32 H4 0.7665 -4.3870 -2.6470 H 1 noname 0.0236 33 H5 1.5058 -2.7699 -2.8798 H 1 noname 0.0236 34 H6 3.1330 -5.9345 -1.6694 H 1 noname 0.0236 35 H7 1.6228 -5.8710 -0.7294 H 1 noname 0.0236 36 H8 3.1739 -5.4798 0.0510 H 1 noname 0.0236 37 H9 3.7455 -2.2410 -1.6502 H 1 noname 0.0236 38 H10 4.3824 -3.4075 -0.4998 H 1 noname 0.0236 39 H11 1.0359 -1.5176 -1.2305 H 1 noname 0.1322 40 H12 0.7824 4.5832 0.6726 H 1 noname 0.0541 41 H13 2.4652 4.1445 0.0498 H 1 noname 0.0541 42 H14 -0.4438 -3.1782 -1.6936 H 1 noname 0.1271 43 H15 -1.4735 -4.1329 -0.7803 H 1 noname 0.1271 44 H16 -0.9177 -1.0839 0.0643 H 1 noname 0.0630 45 H17 -1.2601 3.8011 0.4804 H 1 noname 0.0643 46 H18 -3.0962 -0.0095 0.2569 H 1 noname 0.0622 47 H19 -3.2699 2.4056 0.4492 H 1 noname 0.0623 48 H20 0.8101 5.5148 2.8011 H 1 noname 0.0627 49 H21 3.8984 2.8172 1.7727 H 1 noname 0.0627 50 H22 1.8169 5.7978 4.9750 H 1 noname 0.0653 51 H23 4.8642 3.0909 3.9379 H 1 noname 0.0653 @BOND 1 1 28 1 2 2 13 2 3 3 14 2 4 4 9 1 5 4 14 1 6 4 39 1 7 5 6 1 8 5 17 1 9 5 18 1 10 6 15 2 11 7 13 1 12 7 42 1 13 7 43 1 14 8 9 1 15 8 10 1 16 8 11 1 17 8 12 1 18 9 13 1 19 9 29 1 20 10 30 1 21 10 37 1 22 10 38 1 23 11 34 1 24 11 35 1 25 11 36 1 26 12 31 1 27 12 32 1 28 12 33 1 29 14 15 1 30 15 16 1 31 16 17 1 32 16 19 2 33 17 20 2 34 18 21 1 35 18 40 1 36 18 41 1 37 19 22 1 38 19 44 1 39 20 23 1 40 20 45 1 41 21 24 2 42 21 25 1 43 22 23 2 44 22 46 1 45 23 47 1 46 24 26 1 47 24 48 1 48 25 27 2 49 25 49 1 50 26 28 2 51 26 50 1 52 27 28 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1