@MOLECULE 27802 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 -1.0762 4.2436 -1.3279 F 1 noname -0.1571 2 C1 -0.4158 3.1231 -1.2959 C.2 1 noname 0.0553 3 C2 -1.0560 1.9142 -0.8774 C.2 1 noname 0.0337 4 C3 0.9613 3.0805 -1.6784 C.2 1 noname -0.0192 5 C4 -0.3152 0.6865 -0.8274 C.2 1 noname 0.0212 6 C5 -2.3988 1.9290 -0.5184 C.2 1 noname 0.0253 7 C6 1.7180 1.8681 -1.6557 C.2 1 noname -0.0342 8 N1 -0.9822 -0.4401 -0.3939 N.3 1 noname 0.0167 9 C7 1.0686 0.6619 -1.2275 C.2 1 noname -0.0484 10 O1 -3.1780 2.7512 -1.0469 O.2 1 noname -0.2930 11 N2 -2.8579 1.0618 0.3941 N.3 1 noname -0.0844 12 C8 -0.3840 -1.6485 -0.1783 C.2 1 noname 0.0396 13 N3 0.6662 -1.7309 0.6841 N.2 1 noname -0.2667 14 C9 -0.6176 -2.7549 -1.0276 C.2 1 noname -0.0557 15 C10 1.5676 -2.7494 0.6426 C.2 1 noname 0.0797 16 C11 0.2894 -3.8122 -1.0155 C.2 1 noname 0.0844 17 C12 -1.5905 -3.0364 -1.9740 C.2 1 noname -0.0345 18 N4 1.3858 -3.7922 -0.2149 N.2 1 noname -0.2574 19 N5 2.7890 -2.5486 1.2188 N.3 1 noname 0.0405 20 N6 -0.0892 -4.7225 -1.9280 N.3 1 noname -0.0098 21 C13 -1.2234 -4.2754 -2.5056 C.2 1 noname -0.1073 22 C14 3.8659 -2.0222 0.5387 C.2 1 noname 0.0066 23 C15 5.1145 -1.8728 1.2258 C.2 1 noname 0.0036 24 C16 3.7330 -1.6099 -0.8239 C.2 1 noname -0.0175 25 O2 5.2183 -2.2693 2.5121 O.3 1 noname -0.2740 26 C17 6.2527 -1.3091 0.5671 C.2 1 noname -0.0186 27 C18 4.8478 -1.0250 -1.4599 C.2 1 noname -0.0276 28 C19 5.6243 -3.6293 2.5569 C.3 1 noname 0.0424 29 C20 6.0632 -0.8903 -0.7836 C.2 1 noname -0.0368 30 N7 4.8559 -0.5011 -2.6862 N.3 1 noname -0.1296 31 C21 7.0011 -0.2266 -1.6992 C.3 1 noname -0.0125 32 C22 3.8335 -0.5386 -3.5516 C.2 1 noname 0.1405 33 C23 6.1113 0.0998 -2.9302 C.3 1 noname 0.0150 34 O3 3.9501 -0.0134 -4.6799 O.2 1 noname -0.2693 35 C24 2.5834 -1.1930 -3.1767 C.3 1 noname 0.0730 36 N8 2.3086 -2.2877 -4.1060 N.3 1 noname -0.2954 37 C25 3.4012 -3.2576 -4.0533 C.3 1 noname -0.0041 38 C26 2.1929 -1.7572 -5.4634 C.3 1 noname -0.0041 39 C27 3.1136 -4.4032 -5.0258 C.3 1 noname -0.0524 40 C28 1.0494 -0.7422 -5.5186 C.3 1 noname -0.0524 41 H1 1.4498 4.0012 -1.9974 H 1 noname 0.0653 42 H2 2.7653 1.8635 -1.9578 H 1 noname 0.0624 43 H3 -1.9755 -0.3759 -0.2228 H 1 noname 0.1357 44 H4 1.6269 -0.2740 -1.2060 H 1 noname 0.0639 45 H5 -3.8039 1.1442 0.7381 H 1 noname 0.1274 46 H6 -2.2579 0.3257 0.7381 H 1 noname 0.1274 47 H7 -2.4506 -2.4219 -2.2402 H 1 noname 0.0644 48 H8 2.9009 -2.8004 2.1905 H 1 noname 0.1374 49 H9 0.3909 -5.5852 -2.1409 H 1 noname 0.1537 50 H10 -1.7580 -4.8273 -3.2786 H 1 noname 0.0789 51 H11 2.7977 -1.7393 -1.3686 H 1 noname 0.0657 52 H12 7.2147 -1.2042 1.0686 H 1 noname 0.0654 53 H13 5.7189 -3.9462 3.5956 H 1 noname 0.0535 54 H14 4.8800 -4.2474 2.0548 H 1 noname 0.0535 55 H15 6.5856 -3.7382 2.0548 H 1 noname 0.0535 56 H16 7.3096 0.7064 -1.2276 H 1 noname 0.0330 57 H17 7.7493 -0.9646 -1.9885 H 1 noname 0.0330 58 H18 6.5192 -0.4064 -3.8051 H 1 noname 0.0443 59 H19 5.9274 1.1738 -2.9583 H 1 noname 0.0443 60 H20 2.7461 -1.6441 -2.1978 H 1 noname 0.0527 61 H21 1.7906 -0.4575 -3.3129 H 1 noname 0.0527 62 H22 4.2857 -2.7334 -4.4151 H 1 noname 0.0427 63 H23 3.3872 -3.6711 -3.0448 H 1 noname 0.0427 64 H24 3.1207 -1.2181 -5.6551 H 1 noname 0.0427 65 H25 1.9134 -2.6019 -6.0931 H 1 noname 0.0427 66 H26 2.8863 -5.3088 -4.4634 H 1 noname 0.0243 67 H27 2.2617 -4.1418 -5.6534 H 1 noname 0.0243 68 H28 3.9880 -4.5752 -5.6534 H 1 noname 0.0243 69 H29 0.7502 -0.4765 -4.5047 H 1 noname 0.0243 70 H30 1.3826 0.1522 -6.0452 H 1 noname 0.0243 71 H31 0.2009 -1.1790 -6.0452 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 12 13 2 14 12 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 16 18 1 22 17 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 29 31 1 35 30 32 1 36 30 33 1 37 31 33 1 38 32 34 2 39 32 35 1 40 35 36 1 41 36 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 4 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 11 45 1 50 11 46 1 51 17 47 1 52 19 48 1 53 20 49 1 54 21 50 1 55 24 51 1 56 26 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 31 56 1 61 31 57 1 62 33 58 1 63 33 59 1 64 35 60 1 65 35 61 1 66 37 62 1 67 37 63 1 68 38 64 1 69 38 65 1 70 39 66 1 71 39 67 1 72 39 68 1 73 40 69 1 74 40 70 1 75 40 71 1 @SUBSTRUCTURE 1 noname 1