@MOLECULE DB02937 49 51 1 SMALL USER_CHARGES @ATOM 1 As1 9.8737 0.6450 5.5640 As 1 noname 0.2210 2 O1 8.4326 1.4452 6.1808 O.2 1 noname -0.2921 3 O2 11.3548 1.7356 5.8405 O.3 1 noname -0.2386 4 O3 10.1168 -0.9687 6.4563 O.3 1 noname -0.2386 5 C1 9.6606 0.3034 3.6355 C.3 1 noname 0.1531 6 P1 9.4450 1.7350 2.8439 P 1 noname 0.0731 7 O4 9.2892 1.4853 1.4343 O.2 1 noname -0.2167 8 O5 8.1840 2.4352 3.3836 O.3 1 noname -0.0394 9 O6 10.6713 2.6380 3.0728 O.3 1 noname -0.1854 10 P2 7.9827 3.7713 2.6448 P 1 noname 0.0571 11 O7 6.8036 4.4260 3.1495 O.2 1 noname -0.1875 12 O8 7.8161 3.5043 1.1373 O.3 1 noname -0.1467 13 O9 9.2090 4.6743 2.8737 O.3 1 noname -0.1587 14 C2 7.6306 4.7363 0.4560 C.3 1 noname 0.0915 15 C3 7.4651 4.4710 -1.0417 C.3 1 noname 0.1130 16 O10 6.3448 3.6460 -1.2508 O.3 1 noname -0.3483 17 C4 7.1937 5.7909 -1.7666 C.3 1 noname 0.1127 18 C5 5.9948 3.9347 -2.5936 C.3 1 noname 0.1590 19 O11 8.3247 6.1419 -2.5501 O.3 1 noname -0.3873 20 C6 6.0205 5.4621 -2.6855 C.3 1 noname 0.1258 21 N1 4.7897 3.2565 -2.9575 N.3 1 noname 0.0257 22 O12 6.3363 5.8512 -4.0141 O.3 1 noname -0.3857 23 C7 4.6170 1.9174 -2.8872 C.2 1 noname 0.1238 24 C8 3.6049 3.7840 -3.3911 C.2 1 noname -0.0362 25 N2 5.4662 0.9064 -2.5302 N.2 1 noname -0.2441 26 C9 3.2808 1.6907 -3.2487 C.2 1 noname 0.0254 27 N3 2.6762 2.8291 -3.5692 N.2 1 noname -0.2172 28 C10 4.9911 -0.3828 -2.4988 C.2 1 noname 0.0503 29 C11 2.7986 0.3683 -3.2079 C.2 1 noname 0.0729 30 N4 3.6763 -0.6058 -2.8300 N.2 1 noname -0.2575 31 N5 1.5298 0.0784 -3.5269 N.3 1 noname -0.1031 32 H1 11.5013 1.8435 6.7831 H 1 noname 0.2159 33 H2 10.0939 -0.8170 7.4040 H 1 noname 0.2159 34 H3 10.5949 -0.0792 3.2247 H 1 noname 0.0533 35 H4 8.7276 -0.2315 3.4580 H 1 noname 0.0533 36 H5 10.8177 2.7458 4.0155 H 1 noname 0.2260 37 H6 9.3555 4.7821 3.8163 H 1 noname 0.2283 38 H7 6.6905 5.1386 0.8336 H 1 noname 0.0605 39 H8 8.5578 5.2908 0.6003 H 1 noname 0.0605 40 H9 8.3279 3.9359 -1.4383 H 1 noname 0.0657 41 H10 7.0414 6.6531 -1.1173 H 1 noname 0.0657 42 H11 6.6708 3.4780 -3.3165 H 1 noname 0.0853 43 H12 9.0566 6.3690 -1.9719 H 1 noname 0.2106 44 H13 5.0834 5.9804 -2.4819 H 1 noname 0.0674 45 H14 6.4649 5.0684 -4.5548 H 1 noname 0.2107 46 H15 3.4219 4.8429 -3.5736 H 1 noname 0.1016 47 H16 5.6425 -1.2102 -2.2173 H 1 noname 0.1062 48 H17 0.8568 0.8218 -3.6472 H 1 noname 0.1258 49 H18 1.2465 -0.8836 -3.6472 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 6 9 1 9 8 10 1 10 10 11 2 11 10 12 1 12 10 13 1 13 12 14 1 14 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 18 20 1 22 20 22 1 23 21 23 1 24 21 24 1 25 23 25 2 26 23 26 1 27 24 27 2 28 25 28 1 29 26 29 2 30 26 27 1 31 28 30 2 32 29 31 1 33 29 30 1 34 3 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 9 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 22 45 1 48 24 46 1 49 28 47 1 50 31 48 1 51 31 49 1 @SUBSTRUCTURE 1 noname 1