@MOLECULE DB03845 81 85 1 SMALL USER_CHARGES @ATOM 1 P1 8.0157 0.6887 4.3344 P 1 noname 0.0575 2 O1 9.2011 0.2847 5.1122 O.2 1 noname -0.1882 3 O2 6.8734 -0.3689 4.7229 O.3 1 noname -0.0974 4 O3 7.7563 2.2165 4.7478 O.3 1 noname -0.0974 5 O4 8.4145 0.6078 2.8028 O.3 1 noname -0.1595 6 P2 5.7118 -0.7493 3.6876 P 1 noname -0.0790 7 P3 6.4292 2.9881 4.3133 P 1 noname -0.0790 8 O5 5.0673 -1.9823 4.1477 O.2 1 noname -0.3552 9 O6 4.6825 0.4582 3.7266 O.3 1 noname -0.1700 10 O7 6.2776 -0.9649 2.2235 O.3 1 noname -0.3552 11 O8 6.6021 4.4124 4.6354 O.2 1 noname -0.3552 12 O9 6.1476 2.7674 2.7561 O.3 1 noname -0.1700 13 O10 5.2405 2.4430 5.2077 O.3 1 noname -0.3552 14 P4 3.4885 0.4452 2.6892 P 1 noname -0.1245 15 P5 5.0801 3.7505 2.0887 P 1 noname -0.1245 16 O11 2.6105 1.5926 2.9719 O.2 1 noname -0.3640 17 O12 2.6710 -0.8763 2.9209 O.3 1 noname -0.2501 18 O13 4.0708 0.4969 1.2147 O.3 1 noname -0.3640 19 O14 4.8755 3.3482 0.6873 O.2 1 noname -0.3640 20 O15 5.6155 5.2356 2.1683 O.3 1 noname -0.2501 21 O16 3.7258 3.7422 2.9113 O.3 1 noname -0.3640 22 C1 1.5852 -0.7849 2.0284 C.3 1 noname 0.0788 23 C2 4.5853 6.0827 1.6650 C.3 1 noname 0.0774 24 C3 0.5575 -1.7024 2.6175 C.3 1 noname 0.1119 25 C4 5.0325 7.5226 1.7425 C.3 1 noname 0.1016 26 O17 0.1642 -1.2823 3.9168 O.3 1 noname -0.3483 27 C5 -0.6390 -1.6236 1.7005 C.3 1 noname 0.1126 28 O18 4.0579 8.3437 1.1581 O.3 1 noname -0.3552 29 C6 5.1618 8.0340 3.1623 C.3 1 noname 0.1228 30 C7 -1.0329 -2.0324 4.0425 C.3 1 noname 0.1590 31 O19 -0.5290 -2.6794 0.7526 O.3 1 noname -0.3873 32 C8 -1.7730 -1.7401 2.7136 C.3 1 noname 0.1258 33 C9 4.5878 9.6171 1.5191 C.3 1 noname 0.1242 34 N1 6.4670 7.6468 3.6868 N.2 1 noname -0.0865 35 C10 5.1756 9.5185 2.9443 C.3 1 noname 0.0092 36 N2 -1.6523 -1.7407 5.3053 N.3 1 noname 0.0257 37 O20 -2.7016 -2.7578 2.3782 O.3 1 noname -0.3857 38 N3 3.5560 10.5829 1.4519 N.3 1 noname 0.0530 39 N4 6.6017 7.4532 4.8236 N.1 1 noname 0.0071 40 C11 -1.0833 -1.9747 6.5071 C.2 1 noname 0.1238 41 C12 -2.8752 -1.2030 5.5384 C.2 1 noname -0.0362 42 C13 3.7011 11.6302 0.5687 C.2 1 noname 0.0973 43 C14 2.4361 10.4478 2.2712 C.2 1 noname -0.0543 44 N5 6.7363 7.2597 5.9604 N.2 1 noname -0.1014 45 N6 0.1363 -2.4968 6.8517 N.2 1 noname -0.2441 46 C15 -2.0119 -1.5592 7.4659 C.2 1 noname 0.0254 47 N7 -3.1050 -1.0884 6.8613 N.2 1 noname -0.2172 48 O21 4.7050 11.7316 -0.1692 O.2 1 noname -0.2505 49 N8 2.6845 12.5607 0.5390 N.2 1 noname -0.1687 50 C16 1.3817 11.3984 2.2697 C.2 1 noname -0.0123 51 C17 0.4662 -2.6220 8.1765 C.2 1 noname 0.0503 52 C18 -1.6737 -1.6901 8.8298 C.2 1 noname 0.0729 53 C19 1.5526 12.4670 1.3569 C.2 1 noname -0.0518 54 C20 0.2149 11.2833 3.1397 C.3 1 noname -0.0380 55 N9 -0.4431 -2.2183 9.1233 N.2 1 noname -0.2575 56 N10 -2.5204 -1.3137 9.7978 N.3 1 noname -0.1031 57 O22 0.5997 13.4196 1.2732 O.3 1 noname -0.8201 58 H1 8.4834 -0.3124 2.5382 H 1 noname 0.2283 59 H2 1.2150 0.2390 2.0805 H 1 noname 0.0593 60 H3 1.9200 -1.1956 1.0759 H 1 noname 0.0593 61 H4 4.4780 5.8245 0.6114 H 1 noname 0.0592 62 H5 3.7422 5.9597 2.3448 H 1 noname 0.0592 63 H6 0.9560 -2.7063 2.7641 H 1 noname 0.0656 64 H7 5.9704 7.6004 1.1925 H 1 noname 0.0641 65 H8 -0.7564 -0.7713 1.0313 H 1 noname 0.0657 66 H9 4.4129 7.6651 3.8632 H 1 noname 0.0513 67 H10 -0.9025 -3.1036 4.1964 H 1 noname 0.0853 68 H11 -0.4418 -3.5164 1.2145 H 1 noname 0.2106 69 H12 -2.4496 -0.8857 2.7277 H 1 noname 0.0674 70 H13 5.3190 9.9220 0.7705 H 1 noname 0.0787 71 H14 4.4759 9.9704 3.6473 H 1 noname 0.0321 72 H15 6.2145 9.8477 2.9217 H 1 noname 0.0321 73 H16 -3.0555 -3.1456 3.1820 H 1 noname 0.2107 74 H17 -3.5809 -0.9023 4.7640 H 1 noname 0.1016 75 H18 2.3837 9.5793 2.9278 H 1 noname 0.0760 76 H19 1.4315 -3.0339 8.4709 H 1 noname 0.1062 77 H20 0.5339 11.3147 4.1815 H 1 noname 0.0280 78 H21 -0.4676 12.1102 2.9435 H 1 noname 0.0280 79 H22 -0.2928 10.3389 2.9435 H 1 noname 0.0280 80 H23 -2.1811 -1.1719 10.7385 H 1 noname 0.1258 81 H24 -3.4978 -1.1719 9.5868 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 6 10 1 10 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 12 15 1 15 14 16 2 16 14 17 1 17 14 18 1 18 15 19 2 19 15 20 1 20 15 21 1 21 17 22 1 22 20 23 1 23 24 22 1 24 25 23 1 25 24 26 1 26 24 27 1 27 25 28 1 28 25 29 1 29 26 30 1 30 27 31 1 31 27 32 1 32 28 33 1 33 29 34 1 34 29 35 1 35 30 36 1 36 30 32 1 37 32 37 1 38 33 38 1 39 33 35 1 40 34 39 2 41 36 40 1 42 36 41 1 43 38 42 1 44 38 43 1 45 39 44 2 46 40 45 2 47 40 46 1 48 41 47 2 49 42 48 2 50 42 49 1 51 43 50 2 52 45 51 1 53 46 52 2 54 46 47 1 55 49 53 2 56 50 54 1 57 50 53 1 58 51 55 2 59 52 56 1 60 52 55 1 61 53 57 1 62 5 58 1 63 22 59 1 64 22 60 1 65 23 61 1 66 23 62 1 67 24 63 1 68 25 64 1 69 27 65 1 70 29 66 1 71 30 67 1 72 31 68 1 73 32 69 1 74 33 70 1 75 35 71 1 76 35 72 1 77 37 73 1 78 41 74 1 79 43 75 1 80 51 76 1 81 54 77 1 82 54 78 1 83 54 79 1 84 56 80 1 85 56 81 1 @SUBSTRUCTURE 1 noname 1