@MOLECULE DB04023 63 66 1 SMALL USER_CHARGES @ATOM 1 P1 8.6303 0.8137 1.5464 P 1 noname 0.0747 2 O1 7.4187 1.6401 1.4215 O.2 1 noname -0.1837 3 O2 9.9040 1.7586 1.2994 O.3 1 noname -0.0256 4 O3 8.4190 -0.3733 0.5081 O.3 1 noname -0.1242 5 O4 8.6558 0.1722 2.9914 O.3 1 noname -0.1563 6 P2 11.3798 1.3345 1.7808 P 1 noname 0.0674 7 C1 9.5268 -0.7635 -0.2670 C.3 1 noname 0.2016 8 O5 12.1570 2.5753 1.9047 O.2 1 noname -0.1856 9 O6 12.0203 0.4046 0.6524 O.3 1 noname -0.1456 10 O7 11.3278 0.6131 3.1853 O.3 1 noname -0.1575 11 O8 9.1696 -2.1298 -0.5226 O.3 1 noname -0.3323 12 C2 9.7274 0.2458 -1.4448 C.3 1 noname 0.1343 13 C3 13.0193 -0.5742 0.9721 C.3 1 noname 0.0915 14 C4 9.0294 -2.6015 -1.8794 C.3 1 noname 0.1744 15 O9 11.0848 0.5326 -1.7254 O.3 1 noname -0.3849 16 C5 8.9742 -0.0917 -2.7435 C.3 1 noname 0.1139 17 C6 13.1705 -1.5761 -0.2120 C.3 1 noname 0.1130 18 C7 10.1126 -3.4796 -2.2480 C.2 1 noname 0.1515 19 C8 8.5866 -1.5744 -2.9818 C.3 1 noname 0.1186 20 O10 9.5532 0.5493 -3.8789 O.3 1 noname -0.3873 21 O11 13.2221 -0.9567 -1.5147 O.3 1 noname -0.3483 22 C9 14.4356 -2.4361 -0.0870 C.3 1 noname 0.1127 23 O12 11.1959 -3.0954 -2.6568 O.2 1 noname -0.2442 24 O13 9.9153 -4.8102 -2.1333 O.3 1 noname -0.2098 25 O14 7.1731 -1.5568 -2.9522 O.3 1 noname -0.3869 26 C10 13.7645 -1.9628 -2.3921 C.3 1 noname 0.1577 27 O15 14.1264 -3.6905 0.5272 O.3 1 noname -0.3873 28 C11 14.9514 -2.4971 -1.5321 C.3 1 noname 0.1257 29 N1 13.9395 -1.5080 -3.7937 N.3 1 noname -0.0064 30 O16 15.3851 -3.8019 -1.8713 O.3 1 noname -0.3857 31 C12 13.0192 -1.2565 -4.8031 C.2 1 noname -0.0115 32 C13 15.1462 -1.2237 -4.3606 C.2 1 noname -0.0358 33 N2 11.6396 -1.3736 -4.9575 N.3 1 noname 0.0929 34 C14 13.7721 -0.7841 -5.9016 C.2 1 noname 0.0554 35 N3 15.0671 -0.7626 -5.6252 N.2 1 noname -0.2138 36 C15 11.0071 -1.0070 -6.1390 C.2 1 noname 0.0423 37 C16 13.1535 -0.3710 -7.0968 C.2 1 noname 0.0561 38 N4 11.7938 -0.5164 -7.1499 N.2 1 noname -0.1701 39 N5 9.7152 -1.1249 -6.2814 N.2 1 noname -0.2387 40 O17 13.8594 0.1381 -8.1287 O.3 1 noname -0.2485 41 H1 8.6545 -0.7849 2.9166 H 1 noname 0.2283 42 H2 10.4933 -0.7887 0.2363 H 1 noname 0.0961 43 H3 11.3326 -0.3383 3.0567 H 1 noname 0.2283 44 H4 9.3619 1.2061 -1.0811 H 1 noname 0.0683 45 H5 13.9503 -0.0149 1.0643 H 1 noname 0.0605 46 H6 12.6237 -1.1191 1.8292 H 1 noname 0.0605 47 H7 8.1818 -3.2755 -1.7556 H 1 noname 0.0743 48 H8 11.5673 0.6345 -0.9017 H 1 noname 0.2108 49 H9 8.0149 0.4201 -2.6672 H 1 noname 0.0658 50 H10 12.2579 -2.1721 -0.2171 H 1 noname 0.0657 51 H11 8.9935 -1.9044 -3.9377 H 1 noname 0.0662 52 H12 9.8679 -0.1155 -4.4959 H 1 noname 0.2106 53 H13 15.2062 -2.1044 0.6089 H 1 noname 0.0657 54 H14 9.8798 -5.0495 -1.2042 H 1 noname 0.2214 55 H15 6.8721 -1.5530 -2.0406 H 1 noname 0.2107 56 H16 13.0675 -2.7507 -2.6777 H 1 noname 0.0852 57 H17 14.1503 -3.5938 1.4820 H 1 noname 0.2106 58 H18 15.8895 -1.9727 -1.7137 H 1 noname 0.0674 59 H19 15.5514 -4.3025 -1.0692 H 1 noname 0.2107 60 H20 16.0974 -1.3543 -3.8445 H 1 noname 0.1016 61 H21 11.0844 -1.7330 -4.1941 H 1 noname 0.0682 62 H22 9.2784 -1.1647 -5.3716 H 1 noname 0.1893 63 H23 14.2194 -0.5794 -8.6551 H 1 noname 0.2199 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 16 20 1 20 16 19 1 21 17 21 1 22 17 22 1 23 18 23 2 24 18 24 1 25 19 25 1 26 21 26 1 27 22 27 1 28 22 28 1 29 26 29 1 30 26 28 1 31 28 30 1 32 29 31 1 33 29 32 1 34 31 33 1 35 31 34 2 36 32 35 2 37 33 36 1 38 34 37 1 39 34 35 1 40 36 38 1 41 36 39 2 42 37 40 1 43 37 38 2 44 5 41 1 45 7 42 1 46 10 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 15 48 1 52 16 49 1 53 17 50 1 54 19 51 1 55 20 52 1 56 22 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 28 58 1 62 30 59 1 63 32 60 1 64 33 61 1 65 39 62 1 66 40 63 1 @SUBSTRUCTURE 1 noname 1