@MOLECULE DB04666 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0094 0.0341 0.8575 O.2 1 noname -0.2776 2 C1 -0.2386 0.5200 -0.0081 C.2 1 noname 0.0802 3 N1 0.9930 0.0745 -0.3981 N.3 1 noname 0.0606 4 C2 -0.4499 1.6741 -0.6933 C.2 1 noname 0.0728 5 C3 1.4622 0.8948 -1.3374 C.2 1 noname 0.0056 6 C4 1.6580 -1.0347 0.1838 C.3 1 noname 0.0985 7 N2 0.5860 1.8027 -1.4505 N.2 1 noname -0.1996 8 C5 -1.4744 2.5475 -0.6361 C.2 1 noname 0.0171 9 C6 2.6769 0.9607 -2.1640 C.3 1 noname 0.0583 10 C7 2.4779 -0.6445 1.3215 C.2 1 noname 0.1427 11 C8 -1.6394 3.7337 -1.3690 C.2 1 noname -0.0545 12 N3 3.4315 2.1909 -1.9142 N.3 1 noname -0.3218 13 C9 3.6033 -0.2817 -2.3143 C.3 1 noname -0.0311 14 O2 2.5783 -1.4718 2.2655 O.2 1 noname -0.2504 15 O3 3.1791 0.5206 1.3108 O.3 1 noname -0.2146 16 C10 -2.8221 4.5173 -1.1550 C.2 1 noname -0.0349 17 C11 -0.6442 4.1460 -2.3234 C.2 1 noname -0.0349 18 C12 4.7432 -0.5112 -1.3101 C.3 1 noname -0.0502 19 C13 -3.0085 5.7210 -1.9011 C.2 1 noname -0.0280 20 C14 -0.8046 5.3268 -3.0700 C.2 1 noname -0.0280 21 C15 5.4971 -1.7907 -1.6781 C.3 1 noname -0.0408 22 C16 -1.9838 6.0797 -2.8353 C.2 1 noname 0.0037 23 C17 6.6324 -2.0192 -0.6781 C.3 1 noname -0.0076 24 O4 -2.0688 7.1950 -3.5836 O.3 1 noname -0.2858 25 N4 7.3528 -3.2418 -1.0297 N.3 1 noname -0.3304 26 H1 0.8709 -1.6812 0.5718 H 1 noname 0.0548 27 H2 2.3400 -1.4055 -0.5814 H 1 noname 0.0548 28 H3 -2.2495 2.2653 0.0764 H 1 noname 0.0653 29 H4 2.1880 1.0426 -3.1347 H 1 noname 0.0541 30 H5 4.4372 2.1578 -1.8281 H 1 noname 0.1190 31 H6 2.9460 3.0724 -1.8281 H 1 noname 0.1190 32 H7 2.9450 -1.1388 -2.1724 H 1 noname 0.0287 33 H8 4.1114 -0.1366 -3.2676 H 1 noname 0.0287 34 H9 3.3478 0.8009 2.2133 H 1 noname 0.2213 35 H10 -3.5731 4.2005 -0.4313 H 1 noname 0.0629 36 H11 0.2535 3.5491 -2.4849 H 1 noname 0.0629 37 H12 5.4453 0.3132 -1.4353 H 1 noname 0.0268 38 H13 4.2789 -0.6890 -0.3401 H 1 noname 0.0268 39 H14 -3.8951 6.3399 -1.7633 H 1 noname 0.0650 40 H15 -0.0531 5.6424 -3.7937 H 1 noname 0.0650 41 H16 4.7963 -2.6160 -1.5524 H 1 noname 0.0279 42 H17 5.9627 -1.6138 -2.6476 H 1 noname 0.0279 43 H18 7.3464 -1.2046 -0.7995 H 1 noname 0.0425 44 H19 6.1800 -2.2068 0.2957 H 1 noname 0.0425 45 H20 -2.1272 7.9620 -3.0093 H 1 noname 0.2181 46 H21 6.8480 -4.1082 -1.1512 H 1 noname 0.1184 47 H22 8.3552 -3.2201 -1.1512 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 2 10 6 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 17 1 18 13 18 1 19 16 19 1 20 17 20 2 21 18 21 1 22 19 22 2 23 20 22 1 24 21 23 1 25 22 24 1 26 23 25 1 27 6 26 1 28 6 27 1 29 8 28 1 30 9 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 25 46 1 48 25 47 1 @SUBSTRUCTURE 1 noname 1