@MOLECULE DB02902 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 8.0152 -2.5022 -4.4428 S 1 noname 0.0607 2 O1 8.7439 -3.8760 -4.1114 O.2 1 noname -0.1197 3 O2 8.2450 -2.1361 -5.9729 O.2 1 noname -0.1197 4 O3 8.6525 -1.2772 -3.4685 O.3 1 noname 0.0057 5 O4 6.3592 -2.6563 -4.1430 O.3 1 noname -0.1106 6 P1 7.5270 -0.6607 -2.6172 P 1 noname 0.0858 7 O5 8.0700 0.3832 -1.7870 O.2 1 noname -0.1811 8 O6 6.4473 -0.0706 -3.5432 O.3 1 noname -0.1426 9 O7 6.9006 -1.7505 -1.7275 O.3 1 noname -0.1545 10 C1 5.4095 0.4979 -2.7582 C.3 1 noname 0.0915 11 C2 4.3368 1.0841 -3.6783 C.3 1 noname 0.1143 12 O8 3.8063 0.0642 -4.4893 O.3 1 noname -0.3482 13 C3 3.1847 1.6326 -2.8337 C.3 1 noname 0.1318 14 C4 2.5347 0.5809 -4.8433 C.3 1 noname 0.1590 15 O9 3.1834 3.0511 -2.8993 O.3 1 noname -0.1482 16 C5 1.9391 1.0901 -3.5288 C.3 1 noname 0.1271 17 N1 1.7903 -0.3822 -5.5936 N.3 1 noname 0.0257 18 P2 4.5198 3.5913 -2.3572 P 1 noname 0.0165 19 O10 1.0436 2.1589 -3.7975 O.3 1 noname -0.3856 20 C6 2.2146 -0.9430 -6.7483 C.2 1 noname 0.1238 21 C7 0.5777 -0.9447 -5.3050 C.2 1 noname -0.0362 22 O11 4.5184 5.0298 -2.4237 O.2 1 noname -0.1963 23 O12 4.6981 3.1452 -0.8941 O.3 1 noname -0.1643 24 O13 5.6792 3.0392 -3.2072 O.3 1 noname -0.1643 25 N2 3.3428 -0.7467 -7.4963 N.2 1 noname -0.2441 26 C8 1.2315 -1.8818 -7.0944 C.2 1 noname 0.0254 27 N3 0.2315 -1.8657 -6.2204 N.2 1 noname -0.2172 28 C9 3.5390 -1.5137 -8.6198 C.2 1 noname 0.0503 29 C10 1.4420 -2.6689 -8.2429 C.2 1 noname 0.0729 30 N4 2.5890 -2.4504 -8.9489 N.2 1 noname -0.2575 31 N5 0.5524 -3.5946 -8.6267 N.3 1 noname -0.1031 32 H1 6.2054 -2.6706 -3.1955 H 1 noname 0.2408 33 H2 7.0310 -1.5236 -0.8039 H 1 noname 0.2283 34 H3 4.9676 -0.3359 -2.2127 H 1 noname 0.0605 35 H4 5.8738 1.3203 -2.2140 H 1 noname 0.0605 36 H5 4.7659 1.8281 -4.3493 H 1 noname 0.0657 37 H6 3.2476 1.4152 -1.7675 H 1 noname 0.0671 38 H7 2.5906 1.3717 -5.5913 H 1 noname 0.0853 39 H8 1.3336 0.3844 -2.9601 H 1 noname 0.0674 40 H9 0.7318 2.5310 -2.9694 H 1 noname 0.2107 41 H10 -0.0411 -0.6887 -4.4450 H 1 noname 0.1016 42 H11 4.7035 2.1862 -0.8503 H 1 noname 0.2283 43 H12 6.3712 2.7097 -2.6290 H 1 noname 0.2283 44 H13 4.4284 -1.3821 -9.2360 H 1 noname 0.1062 45 H14 -0.4135 -3.3374 -8.7713 H 1 noname 0.1258 46 H15 0.8478 -4.5496 -8.7713 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 6 9 1 9 8 10 1 10 11 10 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 16 1 18 15 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 2 23 18 23 1 24 18 24 1 25 20 25 2 26 20 26 1 27 21 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 5 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 19 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 28 44 1 47 31 45 1 48 31 46 1 @SUBSTRUCTURE 1 noname 1