@MOLECULE 50308788 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 11.0135 -3.5244 1.3096 O.2 1 noname -0.2544 2 C1 11.2842 -4.7315 1.1304 C.2 1 noname 0.1202 3 N1 10.2976 -5.6191 0.9450 N.3 1 noname -0.1235 4 N2 12.5611 -5.1379 1.1235 N.3 1 noname -0.1233 5 C2 9.0207 -5.2127 0.9519 C.2 1 noname -0.0032 6 C3 13.5477 -4.2503 1.3088 C.2 1 noname -0.0053 7 C4 8.0149 -6.1281 1.3988 C.2 1 noname -0.0218 8 C5 8.7246 -3.8825 0.5118 C.2 1 noname -0.0218 9 C6 14.8722 -4.6719 1.3017 C.2 1 noname -0.0198 10 C7 13.2466 -2.9080 1.5082 C.2 1 noname -0.0198 11 C8 6.6562 -5.6974 1.4093 C.2 1 noname -0.0117 12 C9 7.3611 -3.4632 0.5270 C.2 1 noname -0.0117 13 C10 15.8956 -3.7511 1.4940 C.2 1 noname -0.0099 14 C11 14.2701 -1.9873 1.7004 C.2 1 noname -0.0099 15 C12 6.3167 -4.3634 0.9779 C.2 1 noname -0.0180 16 C13 15.5946 -2.4089 1.6933 C.2 1 noname -0.0110 17 C14 4.9449 -3.9665 1.0118 C.2 1 noname 0.0790 18 C15 16.6180 -1.4882 1.8855 C.2 1 noname 0.0106 19 N3 4.6524 -2.6900 0.6566 N.2 1 noname -0.2469 20 N4 3.8858 -4.7725 1.3555 N.2 1 noname -0.2314 21 O2 16.3473 -0.2811 2.0648 O.2 1 noname -0.2964 22 N5 17.8949 -1.8946 1.8787 N.3 1 noname -0.0772 23 C16 3.3995 -2.1851 0.5773 C.2 1 noname 0.0924 24 C17 2.6068 -4.3071 1.3221 C.2 1 noname 0.1484 25 C18 18.9331 -0.9606 2.0737 C.3 1 noname 0.0158 26 N6 3.3105 -0.9436 0.0561 N.3 1 noname -0.0765 27 C19 2.3283 -3.0198 0.9277 C.2 1 noname 0.0329 28 N7 1.4284 -4.8719 1.5960 N.3 1 noname 0.0746 29 C20 20.2825 -1.6796 2.0205 C.3 1 noname 0.0106 30 C21 3.2719 0.2294 0.9130 C.3 1 noname 0.0282 31 C22 3.5384 -0.8346 -1.3722 C.3 1 noname 0.0282 32 N8 1.0025 -2.8571 0.9503 N.2 1 noname -0.1448 33 N9 0.5053 -3.9848 1.3621 N.2 1 noname -0.2137 34 C23 1.2218 -6.1890 2.0550 C.3 1 noname -0.0043 35 N10 21.3590 -0.7112 2.2227 N.3 1 noname -0.3080 36 C24 4.1559 1.4108 0.3873 C.3 1 noname 0.0599 37 C25 4.8630 -0.0530 -1.6010 C.3 1 noname 0.0599 38 C26 0.3517 -6.9482 1.0513 C.3 1 noname -0.0473 39 C27 22.6485 -1.3982 2.1719 C.3 1 noname -0.0136 40 C28 21.3056 0.3034 1.1714 C.3 1 noname -0.0136 41 O3 5.0913 1.0571 -0.6885 O.3 1 noname -0.3786 42 H1 10.5163 -6.5944 0.8002 H 1 noname 0.1385 43 H2 12.7798 -6.1132 0.9787 H 1 noname 0.1385 44 H3 8.2786 -7.1341 1.7251 H 1 noname 0.0639 45 H4 9.5132 -3.2094 0.1753 H 1 noname 0.0639 46 H5 15.1083 -5.7244 1.1454 H 1 noname 0.0639 47 H6 12.2080 -2.5774 1.5137 H 1 noname 0.0639 48 H7 5.8803 -6.3851 1.7456 H 1 noname 0.0630 49 H8 7.1172 -2.4544 0.1939 H 1 noname 0.0630 50 H9 16.9343 -4.0817 1.4884 H 1 noname 0.0631 51 H10 14.0340 -0.9347 1.8567 H 1 noname 0.0631 52 H11 18.0701 -2.8782 1.7306 H 1 noname 0.1313 53 H12 18.8753 -0.2830 1.2219 H 1 noname 0.0446 54 H13 18.7912 -0.5785 3.0846 H 1 noname 0.0446 55 H14 20.3266 -2.3594 2.8714 H 1 noname 0.0443 56 H15 20.4107 -2.0640 1.0086 H 1 noname 0.0443 57 H16 2.2337 0.5596 0.8774 H 1 noname 0.0459 58 H17 3.7051 -0.1063 1.8552 H 1 noname 0.0459 59 H18 3.6801 -1.8548 -1.7290 H 1 noname 0.0459 60 H19 2.7170 -0.2312 -1.7587 H 1 noname 0.0459 61 H20 2.2098 -6.6494 2.0647 H 1 noname 0.0488 62 H21 0.6593 -6.0862 2.9829 H 1 noname 0.0488 63 H22 3.4788 2.1316 -0.0711 H 1 noname 0.0580 64 H23 4.7985 1.7156 1.2132 H 1 noname 0.0580 65 H24 5.6784 -0.7450 -1.3905 H 1 noname 0.0580 66 H25 4.7868 0.4174 -2.5814 H 1 noname 0.0580 67 H26 -0.3629 -7.5717 1.5887 H 1 noname 0.0247 68 H27 -0.1861 -6.2363 0.4252 H 1 noname 0.0247 69 H28 0.9841 -7.5775 0.4252 H 1 noname 0.0247 70 H29 23.0005 -1.5858 3.1864 H 1 noname 0.0394 71 H30 22.5347 -2.3460 1.6458 H 1 noname 0.0394 72 H31 23.3717 -0.7751 1.6458 H 1 noname 0.0394 73 H32 21.2562 -0.1844 0.1979 H 1 noname 0.0394 74 H33 20.4216 0.9255 1.3114 H 1 noname 0.0394 75 H34 22.1993 0.9255 1.2212 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 32 33 2 41 34 38 1 42 35 39 1 43 35 40 1 44 36 41 1 45 37 41 1 46 3 42 1 47 4 43 1 48 7 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 22 52 1 57 25 53 1 58 25 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 34 61 1 66 34 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1