@MOLECULE 68745743 80 84 1 SMALL USER_CHARGES @ATOM 1 F1 -1.4295 -4.3466 -1.4072 F 1 noname -0.1661 2 F2 -3.4583 -3.4559 -1.0147 F 1 noname -0.1661 3 F3 -2.5598 -4.8812 0.4217 F 1 noname -0.1661 4 O1 -0.7944 2.7662 0.6749 O.3 1 noname -0.3760 5 O2 4.7900 3.9678 10.0210 O.2 1 noname -0.2912 6 N1 2.8180 1.5186 4.9591 N.3 1 noname -0.2949 7 N2 1.7484 0.7319 2.3214 N.3 1 noname -0.2885 8 N3 3.4757 3.0198 8.5618 N.3 1 noname -0.0648 9 N4 3.2054 2.1946 13.4754 N.2 1 noname -0.2328 10 N5 1.5144 1.2463 12.2143 N.2 1 noname -0.2328 11 C1 2.2274 2.6269 5.8473 C.3 1 noname 0.0208 12 C2 2.6914 1.9460 2.4212 C.3 1 noname 0.0203 13 C3 3.5855 1.9180 3.7175 C.3 1 noname 0.0142 14 C4 0.3133 0.8540 1.8132 C.3 1 noname 0.0621 15 C5 2.0537 0.2180 4.7568 C.3 1 noname 0.0117 16 C6 3.3343 3.7616 6.1524 C.3 1 noname -0.0215 17 C7 1.8155 1.9479 7.2136 C.3 1 noname -0.0215 18 C8 2.0784 -0.3452 3.3182 C.3 1 noname 0.0121 19 C9 0.2302 1.7156 0.4465 C.3 1 noname 0.0813 20 C10 0.9250 3.2143 5.2382 C.3 1 noname -0.0465 21 C11 3.5712 4.1520 7.6353 C.3 1 noname 0.0078 22 C12 3.0804 1.7111 8.0667 C.3 1 noname 0.0078 23 C13 -0.3808 -0.4043 1.4124 C.2 1 noname -0.0441 24 C14 -0.3367 0.7403 -0.6631 C.3 1 noname 0.0261 25 C15 2.1871 3.4137 2.0983 C.3 1 noname -0.0483 26 C16 -0.6711 -0.4561 0.0489 C.2 1 noname -0.0358 27 C17 -0.8139 -1.4949 2.2032 C.2 1 noname -0.0423 28 C18 -1.2829 -1.5578 -0.5694 C.2 1 noname -0.0248 29 C19 3.7771 3.2216 9.8843 C.2 1 noname 0.0298 30 C20 -1.6321 -2.6730 0.2070 C.2 1 noname -0.0099 31 C21 -1.3767 -2.6304 1.6061 C.2 1 noname -0.0298 32 C22 -0.7890 3.7510 -0.3748 C.3 1 noname 0.0443 33 C23 3.1587 2.6498 11.0745 C.2 1 noname 0.0326 34 C24 -2.2695 -3.8443 -0.4384 C.3 1 noname 0.4161 35 C25 -1.9325 4.7546 -0.2349 C.3 1 noname -0.0415 36 C26 3.7141 2.8401 12.3919 C.2 1 noname 0.0525 37 C27 1.9271 1.9087 11.1215 C.2 1 noname 0.0525 38 C28 4.8269 3.7117 12.8175 C.3 1 noname 0.0439 39 C29 0.7703 1.8036 10.2426 C.3 1 noname 0.0439 40 C30 2.1421 1.3744 13.3839 C.2 1 noname 0.0621 41 H1 3.3846 1.7983 1.5923 H 1 noname 0.0477 42 H2 4.1229 2.8581 3.8100 H 1 noname 0.0446 43 H3 4.3974 1.2028 3.5342 H 1 noname 0.0446 44 H4 -0.2890 1.3063 2.6183 H 1 noname 0.0545 45 H5 0.9974 0.3557 4.9690 H 1 noname 0.0444 46 H6 2.4033 -0.5536 5.4542 H 1 noname 0.0444 47 H7 3.1249 4.6754 5.6252 H 1 noname 0.0298 48 H8 4.3737 3.4937 5.8251 H 1 noname 0.0298 49 H9 1.1545 2.6097 7.7777 H 1 noname 0.0298 50 H10 1.2563 1.0016 7.1405 H 1 noname 0.0298 51 H11 1.4174 -1.1919 3.3026 H 1 noname 0.0444 52 H12 3.0540 -0.7666 3.1026 H 1 noname 0.0444 53 H13 1.2752 2.1524 0.1136 H 1 noname 0.0626 54 H14 0.2832 3.7360 5.9486 H 1 noname 0.0249 55 H15 0.3262 2.4540 4.7607 H 1 noname 0.0249 56 H16 1.2122 3.8883 4.4901 H 1 noname 0.0249 57 H17 2.8328 4.9161 7.8934 H 1 noname 0.0436 58 H18 4.5439 4.6345 7.6968 H 1 noname 0.0436 59 H19 2.9137 0.9525 8.8306 H 1 noname 0.0436 60 H20 3.8877 1.3041 7.4351 H 1 noname 0.0436 61 H21 -1.2383 1.1257 -1.1563 H 1 noname 0.0343 62 H22 0.4422 0.5633 -1.4016 H 1 noname 0.0343 63 H23 2.7032 4.2010 2.6675 H 1 noname 0.0247 64 H24 1.1120 3.5363 2.2719 H 1 noname 0.0247 65 H25 2.3365 3.5843 1.0321 H 1 noname 0.0247 66 H26 -0.7247 -1.4963 3.2188 H 1 noname 0.0626 67 H27 -1.4757 -1.5155 -1.5713 H 1 noname 0.0631 68 H28 -1.6091 -3.4298 2.2000 H 1 noname 0.0628 69 H29 -0.8597 3.2522 -1.3414 H 1 noname 0.0563 70 H30 0.1697 4.2694 -0.3592 H 1 noname 0.0563 71 H31 -1.8844 5.4762 -1.0504 H 1 noname 0.0254 72 H32 -2.8855 4.2270 -0.2722 H 1 noname 0.0254 73 H33 -1.8432 5.2765 0.7178 H 1 noname 0.0254 74 H34 4.5950 4.7464 12.5652 H 1 noname 0.0296 75 H35 4.9664 3.6230 13.8949 H 1 noname 0.0296 76 H36 5.7411 3.4094 12.3067 H 1 noname 0.0296 77 H37 0.4072 2.8021 9.9992 H 1 noname 0.0296 78 H38 -0.0178 1.2428 10.7450 H 1 noname 0.0296 79 H39 1.0560 1.2874 9.3261 H 1 noname 0.0296 80 H40 1.7674 0.8800 14.1875 H 1 noname 0.1061 @BOND 1 1 34 1 2 2 34 1 3 3 34 1 4 19 4 1 5 4 32 1 6 5 29 2 7 6 11 1 8 6 13 1 9 6 15 1 10 7 12 1 11 14 7 1 12 7 18 1 13 8 21 1 14 8 22 1 15 8 29 1 16 9 36 2 17 9 40 1 18 10 37 1 19 10 40 2 20 11 16 1 21 11 17 1 22 11 20 1 23 12 13 1 24 12 25 1 25 12 41 1 26 13 42 1 27 13 43 1 28 14 19 1 29 14 23 1 30 14 44 1 31 15 18 1 32 15 45 1 33 15 46 1 34 16 21 1 35 16 47 1 36 16 48 1 37 17 22 1 38 17 49 1 39 17 50 1 40 18 51 1 41 18 52 1 42 19 24 1 43 19 53 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 57 1 48 21 58 1 49 22 59 1 50 22 60 1 51 23 26 2 52 23 27 1 53 24 26 1 54 24 61 1 55 24 62 1 56 25 63 1 57 25 64 1 58 25 65 1 59 26 28 1 60 27 31 2 61 27 66 1 62 28 30 2 63 28 67 1 64 29 33 1 65 30 31 1 66 30 34 1 67 31 68 1 68 32 35 1 69 32 69 1 70 32 70 1 71 33 36 1 72 33 37 2 73 35 71 1 74 35 72 1 75 35 73 1 76 36 38 1 77 37 39 1 78 38 74 1 79 38 75 1 80 38 76 1 81 39 77 1 82 39 78 1 83 39 79 1 84 40 80 1 @SUBSTRUCTURE 1 noname 1