@MOLECULE DB03022 50 51 1 SMALL USER_CHARGES @ATOM 1 P1 4.7016 -4.7037 1.9915 P 1 noname 0.0142 2 O1 5.2086 -5.2039 3.2431 O.2 1 noname -0.1968 3 O2 3.8717 -3.4259 2.2459 O.3 1 noname -0.1544 4 O3 5.8793 -4.3731 1.0560 O.3 1 noname -0.1646 5 O4 3.8091 -5.7733 1.3350 O.3 1 noname -0.1646 6 C1 3.4153 -3.0072 0.9608 C.3 1 noname 0.0637 7 C2 2.5671 -1.7262 1.0260 C.3 1 noname -0.0148 8 C3 2.1143 -1.3235 -0.3820 C.3 1 noname 0.0146 9 N1 1.3030 -0.1475 -0.3788 N.3 1 noname -0.0903 10 C4 1.7218 1.1422 -0.4057 C.2 1 noname 0.1387 11 C5 -0.0386 -0.1006 -0.2600 C.2 1 noname 0.0753 12 O5 2.9249 1.5010 -0.4369 O.2 1 noname -0.2493 13 N2 0.6680 1.9922 -0.3475 N.3 1 noname -0.0783 14 C6 -1.0279 -1.0620 0.0097 C.2 1 noname 0.1110 15 C7 -0.4320 1.2348 -0.2704 C.2 1 noname 0.0944 16 C8 0.6507 3.4133 -0.1264 C.3 1 noname 0.0424 17 O6 -0.7489 -2.3895 0.1007 O.3 1 noname -0.2412 18 N3 -2.2879 -0.6357 0.2914 N.2 1 noname -0.1669 19 N4 -1.6972 1.6201 -0.0078 N.2 1 noname -0.1815 20 C9 1.0240 3.8545 1.3086 C.3 1 noname 0.0963 21 C10 -2.6292 0.6768 0.2982 C.2 1 noname 0.1284 22 O7 1.2638 5.2602 1.1712 O.3 1 noname -0.3888 23 C11 -0.0099 3.5881 2.4457 C.3 1 noname 0.1093 24 O8 -3.8562 1.0612 0.7026 O.3 1 noname -0.2168 25 O9 0.2143 4.5567 3.4610 O.3 1 noname -0.3875 26 C12 0.0924 2.2351 3.1926 C.3 1 noname 0.1056 27 O10 -0.1778 1.0187 2.5148 O.3 1 noname -0.3878 28 C13 -0.7358 2.2978 4.4774 C.3 1 noname 0.0718 29 O11 -0.6420 1.0574 5.1621 O.3 1 noname -0.3934 30 H1 6.6535 -4.1558 1.5805 H 1 noname 0.2283 31 H2 3.3764 -6.2918 2.0173 H 1 noname 0.2283 32 H3 4.3242 -2.7705 0.4077 H 1 noname 0.0577 33 H4 2.7652 -3.8136 0.6215 H 1 noname 0.0577 34 H5 1.6646 -1.9760 1.5839 H 1 noname 0.0304 35 H6 3.2248 -0.9326 1.3805 H 1 noname 0.0304 36 H7 3.0057 -1.0456 -0.9445 H 1 noname 0.0441 37 H8 1.4600 -2.1126 -0.7526 H 1 noname 0.0441 38 H9 1.4267 3.7956 -0.7896 H 1 noname 0.0468 39 H10 -0.3901 3.6951 -0.2861 H 1 noname 0.0468 40 H11 -0.6956 -2.6426 1.0252 H 1 noname 0.2199 41 H12 1.9148 3.3216 1.6410 H 1 noname 0.0642 42 H13 1.3320 5.6598 2.0414 H 1 noname 0.2106 43 H14 -0.9973 3.6739 1.9920 H 1 noname 0.0656 44 H15 -3.8883 1.0713 1.6620 H 1 noname 0.2215 45 H16 0.3978 4.1126 4.2921 H 1 noname 0.2106 46 H17 1.1607 2.0576 3.3169 H 1 noname 0.0652 47 H18 -0.3325 0.3221 3.1570 H 1 noname 0.2106 48 H19 -0.2762 3.0312 5.1400 H 1 noname 0.0591 49 H20 -1.7848 2.3974 4.1984 H 1 noname 0.0591 50 H21 -0.6538 1.2130 6.1094 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