@MOLECULE 115863 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 0.9265 1.8019 -4.3500 F 1 noname -0.1548 2 C1 -0.0819 2.6075 -4.5134 C.2 1 noname 0.0796 3 C2 -0.6447 3.3249 -3.4142 C.2 1 noname 0.0913 4 C3 -0.6676 2.8089 -5.7942 C.2 1 noname 0.0265 5 C4 -1.7669 4.2002 -3.5169 C.2 1 noname 0.0796 6 C5 0.0101 3.2718 -2.0952 C.2 1 noname 0.0481 7 C6 -1.7885 3.6940 -5.9614 C.2 1 noname 0.0121 8 F2 -2.2538 4.8015 -2.4709 F 1 noname -0.1548 9 C7 -2.3310 4.3889 -4.8062 C.2 1 noname 0.0265 10 O1 -0.3847 2.4853 -1.2074 O.2 1 noname -0.2877 11 N1 1.1615 4.1906 -1.8577 N.3 1 noname -0.0604 12 C8 -2.3953 3.9010 -7.2616 C.2 1 noname 0.0478 13 C9 1.4511 4.2296 -0.3951 C.3 1 noname 0.0189 14 C10 1.2173 5.5070 -2.6112 C.3 1 noname 0.0189 15 N2 -3.0138 5.1215 -7.4173 N.2 1 noname -0.2213 16 C11 -2.4372 2.9635 -8.3593 C.2 1 noname 0.0415 17 C12 0.7220 5.3901 0.3606 C.3 1 noname 0.0116 18 C13 0.9891 6.7983 -1.7738 C.3 1 noname 0.0116 19 C14 -3.7025 5.5038 -8.5300 C.2 1 noname 0.0456 20 C15 -1.9094 1.7491 -8.4369 C.1 1 noname -0.0100 21 C16 -3.1581 3.3792 -9.4958 C.2 1 noname 0.0371 22 N3 0.2470 6.5128 -0.5148 N.3 1 noname -0.3004 23 N4 -3.7585 4.6008 -9.5501 N.2 1 noname -0.2300 24 C17 -1.4383 0.6429 -8.5434 C.1 1 noname -0.0269 25 C18 -3.2643 2.4805 -10.6415 C.3 1 noname 0.0467 26 C19 0.2124 7.7386 0.2930 C.3 1 noname 0.0012 27 C20 -0.9107 -0.5749 -8.6435 C.2 1 noname -0.0258 28 C21 -4.7378 2.1682 -10.9098 C.3 1 noname -0.0597 29 C22 -0.7460 7.5468 1.4702 C.3 1 noname -0.0285 30 C23 0.0167 -1.0362 -7.6572 C.2 1 noname 0.0129 31 C24 -1.2544 -1.4506 -9.7275 C.2 1 noname -0.0243 32 C25 -0.7820 8.8240 2.3118 C.3 1 noname -0.0489 33 C26 -1.9200 8.5186 1.3357 C.3 1 noname -0.0489 34 N5 0.5318 -2.3095 -7.8078 N.2 1 noname -0.2633 35 C27 -0.7097 -2.7616 -9.8625 C.2 1 noname -0.0315 36 C28 0.2062 -3.1579 -8.8480 C.2 1 noname 0.0173 37 N6 0.7625 -4.3758 -8.9027 N.3 1 noname -0.1209 38 H1 -0.2546 2.2812 -6.6539 H 1 noname 0.0660 39 H2 -3.1791 5.0660 -4.9088 H 1 noname 0.0660 40 H3 1.0464 3.2962 -0.0037 H 1 noname 0.0449 41 H4 2.5200 4.4317 -0.3257 H 1 noname 0.0449 42 H5 2.2406 5.5715 -2.9812 H 1 noname 0.0449 43 H6 0.3856 5.4595 -3.3140 H 1 noname 0.0449 44 H7 -0.1876 4.9609 0.7806 H 1 noname 0.0444 45 H8 1.4640 5.8443 1.0173 H 1 noname 0.0444 46 H9 1.9704 7.1540 -1.4595 H 1 noname 0.0444 47 H10 0.3353 7.4470 -2.3568 H 1 noname 0.0444 48 H11 -4.1828 6.4797 -8.6004 H 1 noname 0.1061 49 H12 -2.8851 3.0394 -11.4970 H 1 noname 0.0329 50 H13 -2.7805 1.5516 -10.3396 H 1 noname 0.0329 51 H14 1.2151 7.8580 0.7032 H 1 noname 0.0433 52 H15 -0.2091 8.5116 -0.3497 H 1 noname 0.0433 53 H16 -5.2641 2.0566 -9.9618 H 1 noname 0.0234 54 H17 -5.1841 2.9833 -11.4794 H 1 noname 0.0234 55 H18 -4.8150 1.2420 -11.4794 H 1 noname 0.0234 56 H19 -0.6361 6.4819 1.6752 H 1 noname 0.0316 57 H20 0.3251 -0.4286 -6.8064 H 1 noname 0.0853 58 H21 -1.9608 -1.1045 -10.4820 H 1 noname 0.0637 59 H22 -1.0163 8.6871 3.3675 H 1 noname 0.0270 60 H23 -0.0946 9.6118 2.0038 H 1 noname 0.0270 61 H24 -1.9346 9.1180 0.4255 H 1 noname 0.0270 62 H25 -2.8563 8.1933 1.7892 H 1 noname 0.0270 63 H26 -0.9767 -3.4196 -10.6895 H 1 noname 0.0656 64 H27 0.1765 -5.1982 -8.9233 H 1 noname 0.1257 65 H28 1.7678 -4.4713 -8.9233 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 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 29 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 33 1 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 9 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1