@MOLECULE 91618160 61 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5561 2.9876 1.3710 Cl 1 noname -0.0837 2 F1 4.5226 -9.4311 7.5172 F 1 noname -0.1676 3 O1 -0.4631 -3.4157 0.6327 O.3 1 noname -0.3783 4 O2 0.1455 -7.8525 4.5472 O.3 1 noname -0.2761 5 O3 -1.1464 -1.7440 -1.6507 O.2 1 noname -0.2937 6 O4 -0.6234 0.2712 -3.4450 O.3 1 noname -0.2685 7 N1 -2.5301 -4.0968 2.7589 N.3 1 noname -0.3005 8 N2 -1.8504 -1.0306 0.3390 N.3 1 noname -0.0720 9 N3 1.9216 3.7978 -1.5118 N.3 1 noname -0.1414 10 C1 -2.6618 -2.1839 0.5559 C.3 1 noname 0.0431 11 C2 -1.8937 -3.5734 0.3821 C.3 1 noname 0.0857 12 C3 -3.3985 -1.9060 1.9041 C.3 1 noname -0.0219 13 C4 -2.5002 -4.6157 1.3488 C.3 1 noname 0.0261 14 C5 -2.6681 -2.6356 3.0449 C.3 1 noname -0.0001 15 C6 -1.3427 -4.5871 3.4510 C.3 1 noname 0.0005 16 C7 -1.4114 -6.1055 3.7382 C.3 1 noname -0.0162 17 C8 -1.1021 -0.8309 -0.7836 C.2 1 noname 0.0178 18 C9 -0.0676 -6.4496 4.3176 C.3 1 noname 0.0546 19 C10 0.4486 -4.4512 0.1966 C.3 1 noname 0.0361 20 C11 -0.2981 0.3144 -0.9830 C.2 1 noname -0.0105 21 C12 -0.0202 0.7874 -2.3018 C.2 1 noname 0.0390 22 C13 0.2207 1.0153 0.1516 C.2 1 noname 0.0197 23 C14 1.2672 -8.1602 5.2905 C.2 1 noname -0.0027 24 C15 0.7413 1.9609 -2.4245 C.2 1 noname -0.0180 25 C16 0.9820 2.1821 -0.0176 C.2 1 noname -0.0245 26 C17 1.2361 2.6621 -1.3134 C.2 1 noname 0.0213 27 C18 1.5173 -9.5324 5.4778 C.2 1 noname -0.0133 28 C19 2.1731 -7.2331 5.8938 C.2 1 noname -0.0133 29 C20 0.0961 -0.7610 -4.1549 C.3 1 noname 0.0423 30 C21 2.6171 -9.9721 6.2308 C.2 1 noname 0.0014 31 C22 3.2681 -7.6659 6.6428 C.2 1 noname 0.0014 32 C23 3.4986 -9.0426 6.8173 C.2 1 noname 0.0102 33 H1 -3.4703 -2.1774 -0.1762 H 1 noname 0.0497 34 H2 -2.0864 -3.9661 -0.6223 H 1 noname 0.0633 35 H3 -4.4244 -2.2685 1.8390 H 1 noname 0.0296 36 H4 -3.4640 -0.8353 2.0975 H 1 noname 0.0296 37 H5 -3.5135 -4.8604 1.0302 H 1 noname 0.0458 38 H6 -1.9157 -5.5339 1.2910 H 1 noname 0.0458 39 H7 -3.2186 -2.4980 3.9755 H 1 noname 0.0431 40 H8 -1.6603 -2.2299 3.1330 H 1 noname 0.0431 41 H9 -1.2190 -4.0452 4.3886 H 1 noname 0.0431 42 H10 -0.4522 -4.3876 2.8549 H 1 noname 0.0431 43 H11 -1.8961 -0.3602 1.0548 H 1 noname 0.1317 44 H12 -2.1871 -6.3005 4.4788 H 1 noname 0.0303 45 H13 -1.5775 -6.6986 2.8389 H 1 noname 0.0303 46 H14 0.0771 -5.9029 5.2494 H 1 noname 0.0572 47 H15 0.7125 -6.1364 3.6237 H 1 noname 0.0572 48 H16 1.4684 -4.1729 0.4623 H 1 noname 0.0529 49 H17 0.1900 -5.3916 0.6834 H 1 noname 0.0529 50 H18 0.3741 -4.5692 -0.8844 H 1 noname 0.0529 51 H19 0.0496 0.6712 1.1069 H 1 noname 0.0647 52 H20 0.9075 2.3216 -3.3487 H 1 noname 0.0667 53 H21 0.8805 -10.2242 5.0568 H 1 noname 0.0651 54 H22 2.0399 -6.2254 5.7927 H 1 noname 0.0651 55 H23 1.9779 3.9796 -2.4629 H 1 noname 0.1243 56 H24 1.4671 4.5314 -1.0687 H 1 noname 0.1243 57 H25 -0.4823 -1.0752 -5.0237 H 1 noname 0.0535 58 H26 0.2530 -1.6142 -3.4949 H 1 noname 0.0535 59 H27 1.0606 -0.3724 -4.4818 H 1 noname 0.0535 60 H28 2.7730 -10.9755 6.3503 H 1 noname 0.0654 61 H29 3.8989 -6.9875 7.0626 H 1 noname 0.0654 @BOND 1 1 25 1 2 2 32 1 3 11 3 1 4 3 19 1 5 4 18 1 6 4 23 1 7 5 17 2 8 6 21 1 9 6 29 1 10 7 13 1 11 7 14 1 12 7 15 1 13 10 8 1 14 8 17 1 15 8 43 1 16 9 26 1 17 9 55 1 18 9 56 1 19 10 11 1 20 10 12 1 21 10 33 1 22 11 13 1 23 11 34 1 24 12 14 1 25 12 35 1 26 12 36 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 18 1 35 16 44 1 36 16 45 1 37 17 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 19 50 1 43 20 21 1 44 20 22 2 45 21 24 2 46 22 25 1 47 22 51 1 48 23 27 2 49 23 28 1 50 24 26 1 51 24 52 1 52 25 26 2 53 27 30 1 54 27 53 1 55 28 31 2 56 28 54 1 57 29 57 1 58 29 58 1 59 29 59 1 60 30 32 2 61 30 60 1 62 31 32 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1