@MOLECULE 178342 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 10.1369 0.5318 -3.7412 O.2 1 noname -0.2883 2 C1 9.6271 0.4960 -4.8819 C.2 1 noname 0.0383 3 N1 8.1758 0.3001 -5.1022 N.3 1 noname -0.0608 4 C2 10.4201 0.6450 -6.1086 C.2 1 noname 0.0420 5 C3 7.5232 1.5767 -5.4660 C.3 1 noname 0.0353 6 C4 7.5071 -0.9354 -4.9817 C.3 1 noname 0.0034 7 C5 10.1097 1.4700 -7.2319 C.2 1 noname 0.1075 8 C6 11.6193 -0.0807 -6.0845 C.2 1 noname 0.0738 9 C7 7.7427 1.9100 -6.9620 C.3 1 noname 0.0843 10 C8 7.5135 -1.6528 -6.3330 C.3 1 noname -0.0519 11 O2 9.0822 2.4036 -7.2135 O.3 1 noname -0.2253 12 N2 10.9389 1.4119 -8.3328 N.2 1 noname -0.2069 13 N3 12.3947 -0.0385 -7.1837 N.2 1 noname -0.2357 14 C9 11.9937 -0.8168 -4.9665 C.2 1 noname -0.0274 15 C10 6.7210 2.9588 -7.4061 C.3 1 noname -0.0342 16 C11 7.5974 0.5990 -7.7372 C.3 1 noname -0.0342 17 C12 12.0837 0.6473 -8.3301 C.2 1 noname 0.1040 18 C13 13.1885 -1.5271 -4.9702 C.2 1 noname -0.0200 19 C14 11.1734 -0.8425 -3.8447 C.2 1 noname -0.0200 20 N4 12.9236 0.5463 -9.4216 N.3 1 noname -0.0527 21 C15 13.5629 -2.2632 -3.8521 C.2 1 noname -0.0248 22 C16 11.5478 -1.5786 -2.7266 C.2 1 noname -0.0248 23 C17 12.3828 0.5375 -10.7901 C.3 1 noname 0.0325 24 C18 14.3598 0.4389 -9.1320 C.3 1 noname 0.0325 25 C19 12.7425 -2.2890 -2.7303 C.2 1 noname -0.0064 26 C20 13.3909 -0.1169 -11.8098 C.3 1 noname 0.0713 27 C21 15.1394 -0.2463 -10.2995 C.3 1 noname 0.0713 28 N5 13.1035 -2.9986 -1.6525 N.3 1 noname -0.1242 29 O3 14.2230 -1.0541 -11.0807 O.3 1 noname -0.3721 30 C22 14.4398 0.8813 -12.3413 C.3 1 noname -0.0229 31 C23 15.6012 0.7982 -11.3267 C.3 1 noname -0.0229 32 C24 12.1664 -3.5313 -0.8564 C.2 1 noname 0.1202 33 O4 10.9556 -3.3663 -1.1193 O.2 1 noname -0.2544 34 N6 12.5274 -4.2409 0.2214 N.3 1 noname -0.1242 35 C25 11.5903 -4.7737 1.0174 C.2 1 noname -0.0121 36 C26 11.9647 -5.5098 2.1355 C.2 1 noname -0.0052 37 C27 10.2438 -4.5902 0.7251 C.2 1 noname -0.0463 38 C28 10.9926 -6.0624 2.9612 C.2 1 noname 0.0070 39 C29 9.2718 -5.1428 1.5508 C.2 1 noname -0.0445 40 O5 11.3563 -6.7773 4.0471 O.3 1 noname -0.2763 41 C30 9.6462 -5.8789 2.6689 C.2 1 noname -0.0303 42 C31 11.4918 -8.1449 3.6898 C.3 1 noname 0.0423 43 H1 6.4552 1.4102 -5.3256 H 1 noname 0.0465 44 H2 8.0362 2.3437 -4.8857 H 1 noname 0.0465 45 H3 8.1057 -1.5205 -4.2835 H 1 noname 0.0433 46 H4 6.4757 -0.6824 -4.7362 H 1 noname 0.0433 47 H5 7.5128 -2.7308 -6.1721 H 1 noname 0.0243 48 H6 6.6262 -1.3693 -6.8991 H 1 noname 0.0243 49 H7 8.4062 -1.3693 -6.8906 H 1 noname 0.0243 50 H8 6.2703 3.4215 -6.5281 H 1 noname 0.0260 51 H9 7.2200 3.7220 -8.0033 H 1 noname 0.0260 52 H10 5.9450 2.4800 -8.0033 H 1 noname 0.0260 53 H11 7.5055 -0.2299 -7.0353 H 1 noname 0.0260 54 H12 6.7070 0.6444 -8.3643 H 1 noname 0.0260 55 H13 8.4761 0.4484 -8.3643 H 1 noname 0.0260 56 H14 13.8318 -1.5070 -5.8499 H 1 noname 0.0630 57 H15 10.2365 -0.2855 -3.8417 H 1 noname 0.0630 58 H16 14.4998 -2.8203 -3.8551 H 1 noname 0.0639 59 H17 10.9045 -1.5988 -1.8469 H 1 noname 0.0639 60 H18 11.5021 -0.1029 -10.7422 H 1 noname 0.0462 61 H19 12.2784 1.5884 -11.0600 H 1 noname 0.0462 62 H20 14.7140 1.4675 -9.0637 H 1 noname 0.0462 63 H21 14.4268 -0.2192 -8.2657 H 1 noname 0.0462 64 H22 12.8178 -0.5866 -12.6091 H 1 noname 0.0616 65 H23 15.9457 -0.8485 -9.8809 H 1 noname 0.0616 66 H24 14.0819 -3.1319 -1.4401 H 1 noname 0.1385 67 H25 14.8038 0.5049 -13.2973 H 1 noname 0.0294 68 H26 14.0109 1.8813 -12.2769 H 1 noname 0.0294 69 H27 15.6697 1.7587 -10.8160 H 1 noname 0.0294 70 H28 16.4705 0.3931 -11.8446 H 1 noname 0.0294 71 H29 13.5057 -4.3743 0.4338 H 1 noname 0.1385 72 H30 13.0205 -5.6537 2.3647 H 1 noname 0.0666 73 H31 9.9502 -4.0130 -0.1517 H 1 noname 0.0639 74 H32 8.2159 -4.9989 1.3216 H 1 noname 0.0624 75 H33 8.8839 -6.3123 3.3164 H 1 noname 0.0650 76 H34 11.5520 -8.7522 4.5930 H 1 noname 0.0535 77 H35 10.6281 -8.4539 3.1011 H 1 noname 0.0535 78 H36 12.3994 -8.2784 3.1011 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 1 45 38 41 2 46 39 41 1 47 40 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 10 47 1 53 10 48 1 54 10 49 1 55 15 50 1 56 15 51 1 57 15 52 1 58 16 53 1 59 16 54 1 60 16 55 1 61 18 56 1 62 19 57 1 63 21 58 1 64 22 59 1 65 23 60 1 66 23 61 1 67 24 62 1 68 24 63 1 69 26 64 1 70 27 65 1 71 28 66 1 72 30 67 1 73 30 68 1 74 31 69 1 75 31 70 1 76 34 71 1 77 36 72 1 78 37 73 1 79 39 74 1 80 41 75 1 81 42 76 1 82 42 77 1 83 42 78 1 @SUBSTRUCTURE 1 noname 1