@MOLECULE DB06985 47 49 1 SMALL USER_CHARGES @ATOM 1 F1 3.5401 -1.5014 -1.1754 F 1 noname -0.1661 2 C1 2.6393 -1.6054 -0.1471 C.3 1 noname 0.4163 3 F2 3.2660 -1.3250 1.0396 F 1 noname -0.1661 4 F3 2.1357 -2.8799 -0.1079 F 1 noname -0.1661 5 C2 1.5490 -0.6575 -0.3576 C.2 1 noname -0.0046 6 C3 0.3781 -1.0592 -1.1034 C.2 1 noname -0.0188 7 C4 1.6413 0.6603 0.1723 C.2 1 noname -0.0255 8 C5 -0.7115 -0.1155 -1.2899 C.2 1 noname -0.0466 9 C6 0.3738 -2.4267 -1.6987 C.3 1 noname -0.0131 10 C7 0.5657 1.5691 -0.0672 C.2 1 noname -0.0519 11 C8 -0.6155 1.2081 -0.7865 C.2 1 noname -0.0577 12 C9 -0.0023 -3.5258 -0.6483 C.3 1 noname -0.0329 13 C10 -0.3003 -2.5586 -3.1066 C.3 1 noname -0.0329 14 C11 -0.8977 -4.6963 -1.1774 C.3 1 noname 0.0076 15 C12 -1.7772 -3.0405 -2.9879 C.3 1 noname 0.0076 16 N1 -1.9760 -4.2660 -2.1375 N.3 1 noname -0.0484 17 C13 -3.1101 -4.9732 -2.2340 C.2 1 noname 0.0432 18 O1 -3.7319 -5.0123 -3.3177 O.2 1 noname -0.2731 19 N2 -3.5775 -5.6384 -1.1689 N.3 1 noname -0.1263 20 C14 -4.7116 -6.3456 -1.2654 C.2 1 noname 0.0294 21 C15 -5.1965 -7.0357 -0.1605 C.2 1 noname 0.0192 22 C16 -5.4031 -6.3892 -2.4705 C.2 1 noname -0.0188 23 C17 -4.5051 -6.9922 1.0445 C.2 1 noname 0.0907 24 C18 -6.3729 -7.7693 -0.2607 C.2 1 noname -0.0003 25 C19 -6.5795 -7.1228 -2.5706 C.2 1 noname -0.0298 26 O2 -4.9411 -7.6127 2.0381 O.2 1 noname -0.2581 27 O3 -3.3625 -6.2797 1.1417 O.3 1 noname -0.2180 28 C20 -7.0644 -7.8128 -1.4657 C.2 1 noname -0.0445 29 H1 2.5150 0.9663 0.7478 H 1 noname 0.0628 30 H2 -1.6194 -0.4063 -1.8182 H 1 noname 0.0625 31 H3 1.4282 -2.5643 -1.9383 H 1 noname 0.0353 32 H4 0.6502 2.5857 0.3169 H 1 noname 0.0622 33 H5 -1.4221 1.9236 -0.9468 H 1 noname 0.0622 34 H6 0.9421 -3.9897 -0.3635 H 1 noname 0.0286 35 H7 -0.6066 -3.0152 0.1015 H 1 noname 0.0286 36 H8 -0.3402 -1.5529 -3.5253 H 1 noname 0.0286 37 H9 0.2367 -3.3473 -3.6334 H 1 noname 0.0286 38 H10 -0.2446 -5.3463 -1.7597 H 1 noname 0.0436 39 H11 -1.4312 -5.0925 -0.3133 H 1 noname 0.0436 40 H12 -2.3167 -2.2481 -2.4691 H 1 noname 0.0436 41 H13 -2.0821 -3.3417 -3.9901 H 1 noname 0.0436 42 H14 -3.0751 -5.6068 -0.2933 H 1 noname 0.1385 43 H15 -5.0228 -5.8481 -3.3369 H 1 noname 0.0639 44 H16 -6.7532 -8.3104 0.6057 H 1 noname 0.0631 45 H17 -7.1217 -7.1569 -3.5155 H 1 noname 0.0623 46 H18 -3.1470 -6.1453 2.0675 H 1 noname 0.2216 47 H19 -7.9869 -8.3881 -1.5442 H 1 noname 0.0622 @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 9 12 1 12 9 13 1 13 10 11 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 25 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 19 42 1 45 22 43 1 46 24 44 1 47 25 45 1 48 27 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1