@MOLECULE DB02290 50 51 1 SMALL USER_CHARGES @ATOM 1 P1 4.5611 -4.4431 2.4981 P 1 noname 0.0142 2 O1 4.8625 -4.8417 3.8486 O.2 1 noname -0.1968 3 O2 3.6195 -3.2247 2.5204 O.3 1 noname -0.1544 4 O3 5.8657 -4.0704 1.7695 O.3 1 noname -0.1646 5 O4 3.8757 -5.6080 1.7599 O.3 1 noname -0.1646 6 C1 3.3222 -2.8317 1.1887 C.3 1 noname 0.0637 7 C2 2.3868 -1.6212 1.2109 C.3 1 noname -0.0148 8 C3 2.0665 -1.1978 -0.2240 C.3 1 noname 0.0146 9 N1 1.2044 -0.0822 -0.2035 N.3 1 noname -0.0903 10 C4 1.5599 1.2213 -0.1876 C.2 1 noname 0.1387 11 C5 -0.1350 -0.0974 -0.1959 C.2 1 noname 0.0753 12 O5 2.7410 1.6306 -0.1935 O.2 1 noname -0.2493 13 N2 0.4734 2.0261 -0.1644 N.3 1 noname -0.0783 14 C6 -1.0726 -1.1585 -0.2016 C.2 1 noname 0.1110 15 C7 -0.6024 1.2157 -0.1211 C.2 1 noname 0.0944 16 C8 0.4674 3.4360 -0.1822 C.3 1 noname 0.0424 17 O6 -0.6807 -2.4473 -0.2904 O.3 1 noname -0.2412 18 N3 -2.3950 -0.8164 -0.1129 N.2 1 noname -0.1669 19 N4 -1.9408 1.5036 -0.0170 N.2 1 noname -0.1815 20 C9 0.5095 3.9643 1.2530 C.3 1 noname 0.0963 21 C10 -2.8532 0.4786 -0.0018 C.2 1 noname 0.1284 22 O7 0.5034 5.3842 1.2351 O.3 1 noname -0.3888 23 C11 1.7825 3.4684 1.9419 C.3 1 noname 0.1093 24 O8 -4.1733 0.7338 0.1197 O.3 1 noname -0.2168 25 O9 1.8216 3.9587 3.2740 O.3 1 noname -0.3875 26 C12 3.0068 3.9740 1.1762 C.3 1 noname 0.1056 27 O10 4.1882 3.5138 1.8155 O.3 1 noname -0.3878 28 C13 3.0002 5.5039 1.1569 C.3 1 noname 0.0718 29 O11 4.1365 5.9732 0.4462 O.3 1 noname -0.3934 30 H1 6.5484 -3.8753 2.4155 H 1 noname 0.2283 31 H2 3.5133 -6.2240 2.4009 H 1 noname 0.2283 32 H3 4.2731 -2.5158 0.7596 H 1 noname 0.0577 33 H4 2.7792 -3.6701 0.7524 H 1 noname 0.0577 34 H5 1.4500 -1.9556 1.6568 H 1 noname 0.0304 35 H6 2.9439 -0.8013 1.6640 H 1 noname 0.0304 36 H7 2.9871 -0.8425 -0.6869 H 1 noname 0.0441 37 H8 1.4932 -1.9968 -0.6941 H 1 noname 0.0441 38 H9 1.3955 3.7222 -0.6770 H 1 noname 0.0468 39 H10 -0.4916 3.7149 -0.6190 H 1 noname 0.0468 40 H11 -0.5704 -2.8097 0.5917 H 1 noname 0.2199 41 H12 -0.3823 3.6762 1.8096 H 1 noname 0.0642 42 H13 0.5020 5.7156 2.1361 H 1 noname 0.2106 43 H14 1.7895 2.3821 2.0311 H 1 noname 0.0656 44 H15 -4.4063 0.7788 1.0500 H 1 noname 0.2215 45 H16 1.8395 3.2198 3.8866 H 1 noname 0.2106 46 H17 3.0428 3.5634 0.1671 H 1 noname 0.0652 47 H18 4.0748 3.5580 2.7678 H 1 noname 0.2106 48 H19 2.1382 5.8306 0.5753 H 1 noname 0.0591 49 H20 3.1319 5.8551 2.1803 H 1 noname 0.0591 50 H21 4.8112 6.2519 1.0697 H 1 noname 0.2101 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 2 14 11 15 1 15 13 16 1 16 13 15 1 17 14 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 18 21 2 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 26 28 1 30 28 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 7 35 1 37 8 36 1 38 8 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 20 41 1 43 22 42 1 44 23 43 1 45 24 44 1 46 25 45 1 47 26 46 1 48 27 47 1 49 28 48 1 50 28 49 1 51 29 50 1 @SUBSTRUCTURE 1 noname 1