@MOLECULE DB01895 50 52 1 SMALL USER_CHARGES @ATOM 1 P1 7.0166 0.6555 0.7105 P 1 noname 0.0499 2 O1 7.5574 1.3774 1.8627 O.2 1 noname -0.1892 3 O2 6.5396 1.6749 -0.4362 O.3 1 noname -0.0510 4 O3 5.7600 -0.1772 1.2180 O.3 1 noname -0.1478 5 O4 8.1549 -0.3251 0.0883 O.3 1 noname -0.1598 6 C1 5.7767 2.8250 -0.4211 C.2 1 noname 0.2002 7 C2 5.3710 -1.0759 0.1971 C.3 1 noname 0.0915 8 O5 5.4605 3.3283 -1.5245 O.2 1 noname -0.2364 9 C3 5.2758 3.5292 0.7713 C.3 1 noname 0.1016 10 C4 4.2498 -1.9446 0.7338 C.3 1 noname 0.1130 11 N1 6.2995 3.8924 1.7741 N.3 1 noname -0.3189 12 C5 4.5162 4.7854 0.3401 C.3 1 noname 0.0582 13 O6 3.1148 -1.1376 1.0273 O.3 1 noname -0.3483 14 C6 3.8676 -2.9530 -0.3445 C.3 1 noname 0.1127 15 C7 4.0195 5.4836 1.5222 C.2 1 noname 0.1358 16 C8 2.0544 -2.0873 0.9761 C.3 1 noname 0.1590 17 O7 4.3993 -4.2260 -0.0032 O.3 1 noname -0.3873 18 C9 2.3415 -2.8880 -0.3085 C.3 1 noname 0.1258 19 O8 3.3670 6.5421 1.3948 O.2 1 noname -0.2553 20 O9 4.2651 4.9860 2.7529 O.3 1 noname -0.2184 21 N2 0.7950 -1.4113 1.1152 N.3 1 noname 0.0257 22 O10 1.7037 -4.1536 -0.2740 O.3 1 noname -0.3857 23 C10 0.4499 -0.6719 2.1774 C.2 1 noname 0.1238 24 C11 -0.2511 -1.3711 0.2453 C.2 1 noname -0.0362 25 N3 1.1140 -0.3768 3.3414 N.2 1 noname -0.2441 26 C12 -0.8133 -0.1599 1.9177 C.2 1 noname 0.0254 27 N4 -1.2450 -0.6064 0.7274 N.2 1 noname -0.2172 28 C13 0.5596 0.4425 4.2799 C.2 1 noname 0.0503 29 C14 -1.3786 0.6914 2.8765 C.2 1 noname 0.0729 30 N5 -0.6781 0.9655 4.0252 N.2 1 noname -0.2575 31 N6 -2.5841 1.2402 2.6696 N.3 1 noname -0.1031 32 H1 8.6412 -0.7441 0.8021 H 1 noname 0.2283 33 H2 4.9688 -0.4587 -0.6062 H 1 noname 0.0605 34 H3 6.2369 -1.7122 0.0141 H 1 noname 0.0605 35 H4 4.6557 2.7874 1.2745 H 1 noname 0.0577 36 H5 4.5314 -2.4192 1.6738 H 1 noname 0.0657 37 H6 6.9416 3.1921 2.1167 H 1 noname 0.1192 38 H7 6.3568 4.8408 2.1167 H 1 noname 0.1192 39 H8 5.2337 5.4599 -0.1271 H 1 noname 0.0394 40 H9 3.6326 4.4629 -0.2108 H 1 noname 0.0394 41 H10 4.2869 -2.8164 -1.3413 H 1 noname 0.0657 42 H11 1.9843 -2.7421 1.8447 H 1 noname 0.0853 43 H12 4.4352 -4.3120 0.9523 H 1 noname 0.2106 44 H13 1.9084 -2.5061 -1.2330 H 1 noname 0.0674 45 H14 4.2580 4.0267 2.7175 H 1 noname 0.2213 46 H15 1.5696 -4.4196 0.6387 H 1 noname 0.2107 47 H16 -0.2883 -1.8856 -0.7149 H 1 noname 0.1016 48 H17 1.0892 0.6720 5.2045 H 1 noname 0.1062 49 H18 -2.6758 2.2430 2.5916 H 1 noname 0.1258 50 H19 -3.4006 0.6508 2.5916 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 10 7 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 2 19 15 20 1 20 16 21 1 21 16 18 1 22 18 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 5 32 1 35 7 33 1 36 7 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 14 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 20 45 1 48 22 46 1 49 24 47 1 50 28 48 1 51 31 49 1 52 31 50 1 @SUBSTRUCTURE 1 noname 1