@MOLECULE DB03809 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 4.8911 5.9171 1.6094 O.3 1 noname -0.2773 2 C1 4.0506 4.8702 1.4673 C.2 1 noname 0.0005 3 C2 4.1480 7.1269 1.5888 C.3 1 noname 0.0423 4 C3 3.7468 4.3901 0.1987 C.2 1 noname -0.0249 5 C4 3.4890 4.2725 2.5895 C.2 1 noname -0.0310 6 C5 2.8813 3.3122 0.0524 C.2 1 noname -0.0428 7 C6 2.6236 3.1946 2.4432 C.2 1 noname -0.0510 8 C7 2.3198 2.7145 1.1747 C.2 1 noname -0.0664 9 C8 2.5622 2.8079 -1.2800 C.3 1 noname 0.0658 10 C9 1.6400 1.6818 -1.1662 C.2 1 noname -0.0369 11 N1 2.0228 0.3913 -1.0480 N.2 1 noname -0.2216 12 N2 0.2925 1.7958 -1.1654 N.3 1 noname 0.0140 13 C10 0.8914 -0.3222 -0.9769 C.2 1 noname 0.0209 14 C11 -0.1969 0.5513 -0.9996 C.2 1 noname 0.1098 15 C12 -0.4537 2.9834 -1.3097 C.3 1 noname -0.0410 16 C13 0.6517 -1.7113 -0.8435 C.2 1 noname 0.0720 17 N3 -1.4877 0.1044 -0.8609 N.2 1 noname -0.2488 18 C14 -0.7400 3.2289 -2.7924 C.3 1 noname -0.0372 19 N4 -0.6537 -2.1057 -0.7262 N.2 1 noname -0.2586 20 N5 1.6559 -2.5984 -0.8325 N.3 1 noname -0.1031 21 C15 -1.7251 -1.2390 -0.7114 C.2 1 noname 0.0494 22 C16 -1.5497 4.5176 -2.9490 C.3 1 noname -0.0546 23 C17 -1.8361 4.7631 -4.4318 C.3 1 noname -0.0653 24 H1 3.9500 7.4492 2.6111 H 1 noname 0.0535 25 H2 4.7201 7.8959 1.0697 H 1 noname 0.0535 26 H3 3.2034 6.9643 1.0697 H 1 noname 0.0535 27 H4 4.1871 4.8588 -0.6813 H 1 noname 0.0653 28 H5 3.7273 4.6490 3.5843 H 1 noname 0.0650 29 H6 2.1833 2.7259 3.3233 H 1 noname 0.0623 30 H7 1.6412 1.8693 1.0599 H 1 noname 0.0625 31 H8 2.0254 3.6032 -1.7972 H 1 noname 0.0395 32 H9 3.4889 2.4147 -1.6979 H 1 noname 0.0395 33 H10 -1.4020 2.7911 -0.8078 H 1 noname 0.0473 34 H11 0.1998 3.7798 -0.9534 H 1 noname 0.0473 35 H12 0.2223 3.4014 -3.2744 H 1 noname 0.0282 36 H13 -1.3794 2.4127 -3.1288 H 1 noname 0.0282 37 H14 1.4553 -3.5883 -0.8284 H 1 noname 0.1258 38 H15 2.6135 -2.2772 -0.8284 H 1 noname 0.1258 39 H16 -2.7422 -1.6095 -0.5837 H 1 noname 0.1062 40 H17 -2.5121 4.3451 -2.4670 H 1 noname 0.0264 41 H18 -0.9103 5.3338 -2.6127 H 1 noname 0.0264 42 H19 -1.9353 3.8070 -4.9458 H 1 noname 0.0230 43 H20 -2.7623 5.3286 -4.5342 H 1 noname 0.0230 44 H21 -1.0146 5.3286 -4.8717 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 6 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 14 2 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 1 24 19 21 1 25 22 23 1 26 3 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 15 33 1 36 15 34 1 37 18 35 1 38 18 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1