@MOLECULE 50305301 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 2.3478 -2.8063 -1.2200 O.3 1 noname -0.3786 2 C1 2.2346 -1.8529 -0.1093 C.3 1 noname 0.0599 3 C2 1.2972 -2.9472 -2.2375 C.3 1 noname 0.0599 4 C3 0.7793 -1.4890 0.3306 C.3 1 noname 0.0282 5 C4 -0.0340 -2.1926 -1.9457 C.3 1 noname 0.0282 6 N1 -0.2141 -2.1184 -0.5182 N.3 1 noname -0.0797 7 C5 -1.3295 -2.7477 -0.0125 C.2 1 noname 0.0742 8 N2 -1.3274 -4.1268 0.0447 N.2 1 noname -0.2563 9 C6 -2.5343 -2.0814 0.3347 C.2 1 noname 0.0092 10 C7 -2.4163 -4.8830 0.3741 C.2 1 noname 0.0678 11 N3 -2.9084 -0.7992 0.3841 N.2 1 noname -0.2218 12 C8 -3.6421 -2.8750 0.6661 C.2 1 noname 0.1234 13 N4 -3.5796 -4.2371 0.6728 N.2 1 noname -0.2449 14 C9 -2.3408 -6.2706 0.4039 C.2 1 noname -0.0099 15 C10 -4.2088 -0.7940 0.7541 C.2 1 noname -0.0425 16 N5 -4.6631 -2.0549 0.9293 N.3 1 noname 0.0174 17 C11 -3.4613 -7.0205 0.7418 C.2 1 noname 0.0063 18 C12 -1.1448 -6.9083 0.0958 C.2 1 noname -0.0332 19 C13 -5.9655 -2.4323 1.3158 C.3 1 noname -0.0326 20 C14 -3.3858 -8.4081 0.7716 C.2 1 noname 0.0106 21 C15 -1.0693 -8.2959 0.1256 C.2 1 noname -0.0397 22 C16 -6.0396 -2.5193 2.8415 C.3 1 noname -0.0211 23 C17 -6.3021 -3.7965 0.7102 C.3 1 noname -0.0211 24 O2 -4.4741 -9.1365 1.0997 O.3 1 noname -0.2851 25 C18 -2.1898 -9.0458 0.4635 C.2 1 noname -0.0156 26 C19 -7.4529 -2.9289 3.2610 C.3 1 noname 0.0003 27 C20 -7.7153 -4.2060 1.1297 C.3 1 noname 0.0003 28 N6 -8.1638 -3.9232 2.4798 N.3 1 noname -0.2988 29 C21 -9.5897 -3.6008 2.4623 C.3 1 noname 0.0234 30 C22 -10.1044 -3.5961 3.8285 C.2 1 noname -0.0487 31 C23 -11.4447 -3.3137 4.0652 C.2 1 noname -0.0531 32 C24 -9.2543 -3.8740 4.8925 C.2 1 noname -0.0531 33 C25 -11.9348 -3.3092 5.3660 C.2 1 noname -0.0595 34 C26 -9.7443 -3.8695 6.1932 C.2 1 noname -0.0595 35 C27 -11.0846 -3.5871 6.4299 C.2 1 noname -0.0613 36 H1 2.6953 -2.3695 0.7327 H 1 noname 0.0580 37 H2 2.6814 -0.9377 -0.4977 H 1 noname 0.0580 38 H3 1.7249 -2.4894 -3.1295 H 1 noname 0.0580 39 H4 1.0594 -4.0109 -2.2315 H 1 noname 0.0580 40 H5 0.6162 -1.9190 1.3188 H 1 noname 0.0459 41 H6 0.6449 -0.4189 0.1729 H 1 noname 0.0459 42 H7 0.0765 -1.1617 -2.2821 H 1 noname 0.0459 43 H8 -0.8598 -2.8008 -2.3149 H 1 noname 0.0459 44 H9 -4.8095 0.1049 0.8924 H 1 noname 0.1016 45 H10 -4.3992 -6.5204 0.9834 H 1 noname 0.0657 46 H11 -0.2661 -6.3202 -0.1691 H 1 noname 0.0630 47 H12 -6.6160 -1.6491 0.9266 H 1 noname 0.0511 48 H13 -0.1314 -8.7960 -0.1160 H 1 noname 0.0623 49 H14 -5.3749 -3.3288 3.1432 H 1 noname 0.0299 50 H15 -5.8782 -1.5109 3.2224 H 1 noname 0.0299 51 H16 -6.3207 -3.6645 -0.3716 H 1 noname 0.0299 52 H17 -5.6191 -4.5174 1.1596 H 1 noname 0.0299 53 H18 -4.5492 -9.1867 2.0555 H 1 noname 0.2181 54 H19 -2.1306 -10.1340 0.4869 H 1 noname 0.0650 55 H20 -7.3473 -3.4012 4.2376 H 1 noname 0.0431 56 H21 -8.0658 -2.0342 3.1516 H 1 noname 0.0431 57 H22 -8.3912 -3.6177 0.5091 H 1 noname 0.0431 58 H23 -7.7364 -5.2946 1.0779 H 1 noname 0.0431 59 H24 -9.6774 -2.5801 2.0899 H 1 noname 0.0481 60 H25 -10.0906 -4.4162 1.9405 H 1 noname 0.0481 61 H26 -12.1114 -3.0958 3.2309 H 1 noname 0.0626 62 H27 -8.2033 -4.0954 4.7068 H 1 noname 0.0626 63 H28 -12.9858 -3.0878 5.5516 H 1 noname 0.0622 64 H29 -9.0776 -4.0874 7.0275 H 1 noname 0.0622 65 H30 -11.4689 -3.5836 7.4499 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 15 44 1 50 17 45 1 51 18 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 29 59 1 65 29 60 1 66 31 61 1 67 32 62 1 68 33 63 1 69 34 64 1 70 35 65 1 @SUBSTRUCTURE 1 noname 1