@MOLECULE 115995 62 66 1 SMALL USER_CHARGES @ATOM 1 F1 -4.2519 -8.8875 1.4135 F 1 noname -0.1568 2 C1 -2.9880 -8.7060 1.6630 C.2 1 noname 0.0676 3 C2 -2.5062 -8.4026 2.9739 C.2 1 noname 0.0465 4 C3 -1.9967 -8.7961 0.6515 C.2 1 noname 0.0321 5 C4 -3.5794 -8.1778 3.9578 C.2 1 noname 0.0324 6 C5 -1.1156 -8.2546 3.2950 C.2 1 noname 0.0037 7 C6 -0.5796 -8.5988 0.9116 C.2 1 noname -0.0001 8 O1 -4.7771 -8.1926 3.6003 O.2 1 noname -0.2913 9 N1 -3.2265 -7.9355 5.3672 N.3 1 noname -0.0631 10 C7 -0.1681 -8.3451 2.2559 C.2 1 noname -0.0216 11 C8 0.4499 -8.6630 -0.1143 C.2 1 noname 0.0476 12 C9 -4.0831 -8.6181 6.3729 C.3 1 noname 0.0218 13 C10 -2.2934 -6.8417 5.8101 C.3 1 noname 0.0190 14 N2 1.7679 -8.4081 0.2516 N.2 1 noname -0.2222 15 C11 0.2185 -8.9878 -1.4965 C.2 1 noname 0.0406 16 C12 -3.0728 -9.2269 7.3749 C.3 1 noname 0.0230 17 C13 -1.2805 -7.5456 6.7600 C.3 1 noname 0.0119 18 C14 2.8221 -8.4593 -0.6106 C.2 1 noname 0.0454 19 C15 -0.9395 -9.2507 -2.0124 C.1 1 noname -0.0101 20 C16 1.3161 -9.0391 -2.3753 C.2 1 noname 0.0370 21 N3 -2.1114 -8.1857 7.8162 N.3 1 noname -0.2977 22 C17 -3.6847 -9.6765 8.6907 C.3 1 noname -0.0351 23 N4 2.5685 -8.7775 -1.9090 N.2 1 noname -0.2309 24 C18 -2.0643 -9.4644 -2.3510 C.1 1 noname -0.0269 25 C19 1.1131 -9.3717 -3.7823 C.3 1 noname 0.0467 26 C20 -1.3670 -8.8534 8.8757 C.3 1 noname -0.0013 27 C21 -2.4566 -9.6518 9.6128 C.3 1 noname -0.0389 28 C22 -3.3047 -9.6874 -2.7027 C.2 1 noname -0.0258 29 C23 1.9055 -10.6342 -4.1274 C.3 1 noname -0.0597 30 C24 -4.1744 -8.5876 -2.9511 C.2 1 noname 0.0129 31 C25 -3.7437 -11.0311 -2.8963 C.2 1 noname -0.0243 32 N5 -5.4369 -8.9099 -3.3886 N.2 1 noname -0.2633 33 C26 -5.0535 -11.3255 -3.3486 C.2 1 noname -0.0315 34 C27 -5.8952 -10.2000 -3.5922 C.2 1 noname 0.0173 35 N6 -7.1485 -10.3945 -4.0247 N.3 1 noname -0.1209 36 H1 -2.3350 -9.0245 -0.3592 H 1 noname 0.0660 37 H2 -0.7825 -8.0754 4.3172 H 1 noname 0.0631 38 H3 0.8881 -8.2183 2.4931 H 1 noname 0.0629 39 H4 -4.6580 -7.8472 6.8860 H 1 noname 0.0452 40 H5 -4.5974 -9.4321 5.8619 H 1 noname 0.0452 41 H6 -1.7537 -6.5001 4.9268 H 1 noname 0.0449 42 H7 -2.8796 -6.1352 6.3977 H 1 noname 0.0449 43 H8 -2.6125 -10.0632 6.8488 H 1 noname 0.0480 44 H9 -0.7939 -8.3496 6.2079 H 1 noname 0.0444 45 H10 -0.6795 -6.7793 7.2496 H 1 noname 0.0444 46 H11 3.8373 -8.2521 -0.2721 H 1 noname 0.1061 47 H12 -4.3858 -8.9108 9.0227 H 1 noname 0.0283 48 H13 -4.0171 -10.7087 8.5798 H 1 noname 0.0283 49 H14 0.0542 -9.6095 -3.8843 H 1 noname 0.0329 50 H15 1.5437 -8.5472 -4.3504 H 1 noname 0.0329 51 H16 -0.6787 -9.5512 8.3987 H 1 noname 0.0430 52 H17 -0.9844 -8.0794 9.5410 H 1 noname 0.0430 53 H18 -2.7301 -9.0852 10.5029 H 1 noname 0.0280 54 H19 -2.1010 -10.6778 9.7078 H 1 noname 0.0280 55 H20 2.2169 -11.1303 -3.2082 H 1 noname 0.0234 56 H21 1.2783 -11.3090 -4.7099 H 1 noname 0.0234 57 H22 2.7859 -10.3627 -4.7099 H 1 noname 0.0234 58 H23 -3.8865 -7.5454 -2.8125 H 1 noname 0.0853 59 H24 -3.0598 -11.8552 -2.6930 H 1 noname 0.0637 60 H25 -5.3915 -12.3508 -3.4994 H 1 noname 0.0656 61 H26 -7.7549 -9.6035 -4.1876 H 1 noname 0.1257 62 H27 -7.4866 -11.3322 -4.1876 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 17 21 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 1 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 22 47 1 52 22 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 33 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1