@MOLECULE 116168 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 2.7175 6.2364 0.7535 F 1 noname -0.1568 2 C1 3.0172 5.6059 -0.3444 C.2 1 noname 0.0675 3 C2 2.4968 4.3020 -0.6241 C.2 1 noname 0.0465 4 C3 3.8792 6.1830 -1.3239 C.2 1 noname 0.0321 5 C4 1.6927 3.6647 0.4451 C.2 1 noname 0.0319 6 C5 2.7612 3.6087 -1.8504 C.2 1 noname 0.0036 7 C6 4.2188 5.4965 -2.5558 C.2 1 noname -0.0001 8 O1 1.4871 4.2549 1.5276 O.2 1 noname -0.2914 9 N1 1.1382 2.3132 0.2027 N.3 1 noname -0.0649 10 C7 3.6209 4.2144 -2.7962 C.2 1 noname -0.0217 11 C8 5.1256 6.0168 -3.5815 C.2 1 noname 0.0476 12 C9 2.1295 1.2215 0.4408 C.3 1 noname 0.0089 13 C10 -0.0583 2.1207 1.0533 C.3 1 noname 0.0089 14 N2 5.4493 5.1889 -4.6497 N.2 1 noname -0.2222 15 C11 5.7110 7.3285 -3.5989 C.2 1 noname 0.0406 16 C12 1.5648 -0.1287 -0.0873 C.3 1 noname -0.0092 17 C13 -0.8605 0.9418 0.4426 C.3 1 noname -0.0092 18 C14 6.2476 5.5535 -5.6937 C.2 1 noname 0.0454 19 C15 5.5361 8.2192 -2.6820 C.1 1 noname -0.0101 20 C16 6.5312 7.7009 -4.6878 C.2 1 noname 0.0370 21 C17 0.0073 -0.3056 0.0527 C.3 1 noname 0.0832 22 N3 6.7675 6.8097 -5.6915 N.2 1 noname -0.2309 23 C18 5.3059 8.9649 -1.7779 C.1 1 noname -0.0269 24 C19 7.1230 9.0347 -4.7374 C.3 1 noname 0.0467 25 O2 -0.3239 -1.3081 1.0674 O.3 1 noname -0.3721 26 C20 -0.4928 -0.6663 -1.3814 C.3 1 noname 0.0246 27 C21 5.0448 9.7728 -0.7877 C.2 1 noname -0.0258 28 C22 8.6480 8.9151 -4.7714 C.3 1 noname -0.0597 29 C23 -0.2614 -2.7180 0.7136 C.3 1 noname 0.0600 30 N4 -1.5074 -1.7456 -1.2972 N.3 1 noname -0.3115 31 C24 3.6931 10.0395 -0.4200 C.2 1 noname 0.0129 32 C25 6.1282 10.4057 -0.1101 C.2 1 noname -0.0243 33 C26 -1.0207 -2.9791 -0.6186 C.3 1 noname 0.0189 34 N5 3.5188 10.9345 0.6114 N.2 1 noname -0.2633 35 C27 5.9105 11.3229 0.9484 C.2 1 noname -0.0315 36 C28 4.5448 11.5668 1.2876 C.2 1 noname 0.0173 37 N6 4.2538 12.4221 2.2772 N.3 1 noname -0.1209 38 H1 4.2889 7.1735 -1.1260 H 1 noname 0.0660 39 H2 2.3156 2.6364 -2.0604 H 1 noname 0.0631 40 H3 3.8262 3.6841 -3.7261 H 1 noname 0.0629 41 H4 3.0009 1.4697 -0.1652 H 1 noname 0.0436 42 H5 2.2254 1.1338 1.5230 H 1 noname 0.0436 43 H6 0.3039 1.8113 2.0337 H 1 noname 0.0436 44 H7 -0.6585 3.0252 0.9546 H 1 noname 0.0436 45 H8 1.7672 -0.1260 -1.1583 H 1 noname 0.0310 46 H9 2.0079 -0.8946 0.5493 H 1 noname 0.0310 47 H10 -1.5293 0.6044 1.2344 H 1 noname 0.0310 48 H11 -1.2715 1.3234 -0.4921 H 1 noname 0.0310 49 H12 6.4640 4.8605 -6.5067 H 1 noname 0.1061 50 H13 6.8056 9.4684 -5.6856 H 1 noname 0.0329 51 H14 6.8516 9.5181 -3.7989 H 1 noname 0.0329 52 H15 -1.0158 0.2043 -1.7773 H 1 noname 0.0457 53 H16 0.3495 -1.0910 -1.9276 H 1 noname 0.0457 54 H17 9.0329 8.8849 -3.7521 H 1 noname 0.0234 55 H18 8.9291 8.0003 -5.2932 H 1 noname 0.0234 56 H19 9.0683 9.7749 -5.2932 H 1 noname 0.0234 57 H20 0.7944 -2.9257 0.5400 H 1 noname 0.0580 58 H21 -0.7960 -3.2391 1.5078 H 1 noname 0.0580 59 H22 -2.4423 -1.6497 -1.6673 H 1 noname 0.1224 60 H23 2.8321 9.5801 -0.9055 H 1 noname 0.0853 61 H24 7.1521 10.1820 -0.4097 H 1 noname 0.0637 62 H25 -0.2971 -3.4121 -1.3092 H 1 noname 0.0451 63 H26 -1.9239 -3.5311 -0.3586 H 1 noname 0.0451 64 H27 6.7376 11.8080 1.4666 H 1 noname 0.0656 65 H28 4.9833 12.7445 2.8969 H 1 noname 0.1257 66 H29 3.3050 12.7445 2.4033 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 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 24 50 1 55 24 51 1 56 26 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1