@MOLECULE 59422203 47 49 1 SMALL USER_CHARGES @ATOM 1 F1 6.5759 0.4691 -4.3549 F 1 noname -0.1696 2 F2 8.3693 -0.3106 -3.2650 F 1 noname -0.1696 3 F3 6.5174 0.2313 -2.1295 F 1 noname -0.1696 4 O1 4.9051 -3.4525 -2.0353 O.2 1 noname -0.2892 5 N1 5.4073 -2.6668 0.6402 N.3 1 noname -0.0963 6 N2 6.9134 -2.5140 -2.3805 N.3 1 noname -0.0674 7 N3 6.3236 -0.5571 1.0971 N.2 1 noname -0.2290 8 N4 8.8398 2.1976 3.0758 N.3 1 noname -0.0120 9 N5 5.6166 1.3556 -0.1025 N.2 1 noname -0.2535 10 N6 8.7968 4.6134 2.5712 N.2 1 noname -0.2531 11 C1 6.3365 -3.3442 -0.1756 C.3 1 noname 0.0946 12 C2 7.7463 -2.8289 0.1208 C.3 1 noname -0.0291 13 C3 6.2707 -4.8451 0.1143 C.3 1 noname -0.0379 14 C4 6.0163 -3.1054 -1.5799 C.2 1 noname 0.0499 15 C5 8.0819 -3.0792 1.5924 C.3 1 noname -0.0631 16 C6 5.4649 -1.3523 0.3863 C.2 1 noname 0.0423 17 C7 6.4785 -1.7261 -3.4659 C.3 1 noname 0.0988 18 C8 7.2828 1.5724 1.5902 C.2 1 noname 0.0022 19 C9 4.6349 -0.7885 -0.6194 C.2 1 noname -0.0109 20 C10 6.4035 0.7857 0.8596 C.2 1 noname 0.0711 21 C11 7.4704 2.9345 1.4716 C.2 1 noname 0.0009 22 C12 8.4365 3.2962 2.4190 C.2 1 noname 0.0642 23 C13 8.1455 1.1459 2.5959 C.2 1 noname -0.0710 24 C14 6.9988 -0.2970 -3.2995 C.3 1 noname 0.4012 25 C15 4.7406 0.6096 -0.8431 C.2 1 noname 0.0122 26 C16 6.8730 3.9204 0.6472 C.2 1 noname -0.0255 27 C17 7.2533 5.2737 0.8127 C.2 1 noname -0.0529 28 C18 8.2265 5.6012 1.7980 C.2 1 noname -0.0036 29 H1 7.7932 -1.7597 -0.0858 H 1 noname 0.0287 30 H2 8.4647 -3.3526 -0.5099 H 1 noname 0.0287 31 H3 6.9891 -5.3688 -0.5164 H 1 noname 0.0254 32 H4 5.2664 -5.2122 -0.0968 H 1 noname 0.0254 33 H5 6.5098 -5.0234 1.1627 H 1 noname 0.0254 34 H6 4.5135 -2.9935 0.4523 H 1 noname 0.1307 35 H7 9.0863 -2.7121 1.8035 H 1 noname 0.0231 36 H8 7.3636 -2.5555 2.2230 H 1 noname 0.0231 37 H9 8.0350 -4.1485 1.7989 H 1 noname 0.0231 38 H10 7.8621 -2.6280 -2.2133 H 1 noname 0.1314 39 H11 5.3889 -1.7152 -3.4934 H 1 noname 0.0526 40 H12 6.8612 -2.1461 -4.3961 H 1 noname 0.0526 41 H13 3.9892 -1.3649 -1.1591 H 1 noname 0.0672 42 H14 8.2385 0.1835 2.9206 H 1 noname 0.0797 43 H15 4.1639 1.0576 -1.5552 H 1 noname 0.0841 44 H16 9.5128 2.1657 3.7735 H 1 noname 0.1537 45 H17 6.1802 3.6589 -0.0542 H 1 noname 0.0630 46 H18 6.8361 6.0031 0.2345 H 1 noname 0.0639 47 H19 8.5036 6.5735 1.9328 H 1 noname 0.0839 @BOND 1 1 24 1 2 2 24 1 3 3 24 1 4 4 14 2 5 11 5 1 6 5 16 1 7 5 34 1 8 6 14 1 9 6 17 1 10 6 38 1 11 7 16 2 12 7 20 1 13 8 22 1 14 8 23 1 15 8 44 1 16 9 20 2 17 9 25 1 18 10 22 1 19 10 28 2 20 11 12 1 21 11 13 1 22 11 14 1 23 12 15 1 24 12 29 1 25 12 30 1 26 13 31 1 27 13 32 1 28 13 33 1 29 15 35 1 30 15 36 1 31 15 37 1 32 16 19 1 33 17 24 1 34 17 39 1 35 17 40 1 36 18 20 1 37 18 21 1 38 18 23 2 39 19 25 2 40 19 41 1 41 21 22 2 42 21 26 1 43 23 42 1 44 25 43 1 45 26 27 2 46 26 45 1 47 27 28 1 48 27 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1