@MOLECULE 116062 64 67 1 SMALL USER_CHARGES @ATOM 1 F1 3.0431 -1.2317 3.0258 F 1 noname -0.1548 2 C1 1.7961 -0.8700 3.1091 C.2 1 noname 0.0796 3 C2 1.2951 -0.1923 4.2620 C.2 1 noname 0.0913 4 C3 0.8774 -1.1339 2.0553 C.2 1 noname 0.0265 5 C4 -0.0645 0.2064 4.4314 C.2 1 noname 0.0796 6 C5 2.2276 0.2392 5.3182 C.2 1 noname 0.0481 7 C6 -0.5009 -0.7386 2.1623 C.2 1 noname 0.0121 8 F2 -0.4665 0.7936 5.5205 F 1 noname -0.1548 9 C7 -0.9611 -0.0632 3.3640 C.2 1 noname 0.0265 10 O1 2.4021 -0.4475 6.3480 O.2 1 noname -0.2877 11 N1 2.9560 1.5253 5.1143 N.3 1 noname -0.0604 12 C8 -1.4451 -1.0082 1.0960 C.2 1 noname 0.0478 13 C9 3.5651 1.9433 6.4093 C.3 1 noname 0.0189 14 C10 2.3089 2.6077 4.2703 C.3 1 noname 0.0189 15 N2 -2.5033 -0.1296 1.0322 N.2 1 noname -0.2213 16 C11 -1.3963 -2.0960 0.1477 C.2 1 noname 0.0415 17 C12 2.6594 2.9048 7.2476 C.3 1 noname 0.0116 18 C13 1.8232 3.8777 5.0253 C.3 1 noname 0.0116 19 C14 -3.5410 -0.2300 0.1537 C.2 1 noname 0.0456 20 C15 -0.4793 -3.0452 0.0173 C.1 1 noname -0.0099 21 C16 -2.4812 -2.1817 -0.7465 C.2 1 noname 0.0371 22 N3 1.5860 3.6042 6.4684 N.3 1 noname -0.3009 23 N4 -3.4984 -1.2763 -0.7197 N.2 1 noname -0.2300 24 C17 0.3383 -3.9203 -0.1325 C.1 1 noname -0.0268 25 C18 -2.5162 -3.2655 -1.7241 C.3 1 noname 0.0467 26 C19 1.2228 4.8474 7.1467 C.3 1 noname -0.0045 27 C20 1.2508 -4.8777 -0.2837 C.2 1 noname -0.0250 28 C21 -3.7719 -4.1112 -1.5033 C.3 1 noname -0.0597 29 C22 0.7082 4.5300 8.5521 C.3 1 noname -0.0524 30 C23 2.4766 -4.8202 0.4511 C.2 1 noname 0.0133 31 C24 1.0339 -5.9824 -1.1738 C.2 1 noname -0.0239 32 N5 3.3877 -5.8410 0.2584 N.2 1 noname -0.2618 33 C25 1.9892 -7.0253 -1.3569 C.2 1 noname -0.0301 34 C26 3.1862 -6.9071 -0.5964 C.2 1 noname 0.0185 35 N6 4.1346 -7.8467 -0.7116 N.3 1 noname -0.1129 36 C27 5.3297 -7.2546 -1.1692 C.3 1 noname -0.0101 37 H1 1.2323 -1.6428 1.1591 H 1 noname 0.0660 38 H2 -2.0008 0.2478 3.4670 H 1 noname 0.0660 39 H3 3.6633 1.0224 6.9841 H 1 noname 0.0449 40 H4 4.4539 2.5101 6.1321 H 1 noname 0.0449 41 H5 3.0986 2.9459 3.5994 H 1 noname 0.0449 42 H6 1.4105 2.1430 3.8640 H 1 noname 0.0449 43 H7 2.1219 2.2786 7.9597 H 1 noname 0.0444 44 H8 3.3078 3.7043 7.6058 H 1 noname 0.0444 45 H9 2.6396 4.5993 4.9964 H 1 noname 0.0444 46 H10 0.8483 4.1410 4.6150 H 1 noname 0.0444 47 H11 -4.3611 0.4880 0.1497 H 1 noname 0.1061 48 H12 -2.6088 -2.7869 -2.6990 H 1 noname 0.0329 49 H13 -1.6531 -3.8943 -1.5055 H 1 noname 0.0329 50 H14 2.1490 5.4117 7.2553 H 1 noname 0.0427 51 H15 0.3922 5.2673 6.5794 H 1 noname 0.0427 52 H16 -3.9471 -4.2291 -0.4339 H 1 noname 0.0234 53 H17 -4.6288 -3.6152 -1.9593 H 1 noname 0.0234 54 H18 -3.6345 -5.0916 -1.9593 H 1 noname 0.0234 55 H19 0.6593 3.4493 8.6857 H 1 noname 0.0243 56 H20 1.3851 4.9573 9.2920 H 1 noname 0.0243 57 H21 -0.2864 4.9573 8.6800 H 1 noname 0.0243 58 H22 2.7120 -4.0133 1.1451 H 1 noname 0.0853 59 H23 0.1015 -6.0317 -1.7363 H 1 noname 0.0637 60 H24 1.8153 -7.8604 -2.0354 H 1 noname 0.0656 61 H25 3.9779 -8.8204 -0.4939 H 1 noname 0.1292 62 H26 5.9365 -6.9540 -0.3151 H 1 noname 0.0396 63 H27 5.8833 -7.9735 -1.7732 H 1 noname 0.0396 64 H28 5.0931 -6.3786 -1.7732 H 1 noname 0.0396 @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 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 33 60 1 64 35 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1