@MOLECULE DB02338 78 82 1 SMALL USER_CHARGES @ATOM 1 P1 17.4660 -8.2728 -0.0981 P 1 noname 0.0671 2 O1 17.8188 -7.3118 0.9520 O.2 1 noname -0.1856 3 O2 16.2284 -9.2037 0.3210 O.3 1 noname -0.0270 4 O3 18.7128 -9.2255 -0.3501 O.3 1 noname -0.1456 5 O4 17.2142 -7.4926 -1.4596 O.3 1 noname -0.1575 6 P2 14.9049 -8.5724 0.9601 P 1 noname 0.0671 7 C1 18.3792 -10.1762 -1.3622 C.3 1 noname 0.0915 8 O5 14.2571 -9.6223 1.7631 O.2 1 noname -0.1856 9 O6 13.8081 -8.1126 -0.0921 O.3 1 noname -0.1456 10 O7 15.2251 -7.3421 1.9050 O.3 1 noname -0.1575 11 C2 19.6363 -10.9404 -1.7640 C.3 1 noname 0.1130 12 C3 14.3414 -7.6223 -1.3051 C.3 1 noname 0.0915 13 O8 20.2358 -11.4879 -0.6002 O.3 1 noname -0.3482 14 C4 19.2876 -12.1032 -2.6915 C.3 1 noname 0.1140 15 C5 13.1712 -7.1638 -2.1621 C.3 1 noname 0.1127 16 C6 21.0526 -12.5318 -1.1136 C.3 1 noname 0.1603 17 O9 19.6163 -11.7552 -4.0330 O.3 1 noname -0.3873 18 C7 20.1280 -13.2495 -2.1182 C.3 1 noname 0.1449 19 O10 13.6364 -6.6349 -3.3902 O.3 1 noname -0.3510 20 C8 12.2106 -8.2604 -2.6062 C.3 1 noname 0.1124 21 N1 21.6155 -13.2483 -0.0015 N.3 1 noname 0.0257 22 O11 20.8700 -13.9687 -3.0952 O.3 1 noname -0.1471 23 C9 12.4330 -6.3118 -4.1116 C.3 1 noname 0.1469 24 O12 11.3016 -8.6157 -1.5680 O.3 1 noname -0.3873 25 C10 11.5830 -7.5857 -3.8353 C.3 1 noname 0.1229 26 C11 22.3885 -12.6765 0.9402 C.2 1 noname 0.1238 27 C12 21.4876 -14.5596 0.3304 C.2 1 noname -0.0362 28 P3 19.9030 -14.5850 -4.1232 P 1 noname 0.0169 29 N2 12.7285 -6.0611 -5.5130 N.3 1 noname -0.0417 30 O13 10.2208 -7.2383 -3.6822 O.3 1 noname -0.3860 31 N3 22.8177 -11.3816 1.0892 N.2 1 noname -0.2441 32 C13 22.7192 -13.6805 1.8526 C.2 1 noname 0.0254 33 N4 22.1613 -14.8332 1.4658 N.2 1 noname -0.2172 34 O14 20.6544 -15.3132 -5.1125 O.2 1 noname -0.1962 35 O15 18.9342 -15.5435 -3.4062 O.3 1 noname -0.1643 36 O16 19.1013 -13.4639 -4.8102 O.3 1 noname -0.1643 37 C14 13.9397 -5.5881 -5.8893 C.2 1 noname -0.0631 38 C15 11.8463 -6.4056 -6.4868 C.2 1 noname -0.1085 39 C16 23.5988 -11.0518 2.1631 C.2 1 noname 0.0503 40 C17 23.5261 -13.3413 2.9585 C.2 1 noname 0.0729 41 C18 14.4458 -5.8568 -7.1057 C.2 1 noname 0.0334 42 C19 12.2587 -6.6817 -7.7381 C.2 1 noname -0.0662 43 N5 23.9307 -12.0342 3.0629 N.2 1 noname -0.2575 44 N6 23.8828 -14.2572 3.8693 N.3 1 noname -0.1031 45 C20 15.7001 -5.4324 -7.4156 C.2 1 noname 0.0194 46 C21 13.6801 -6.5892 -8.0908 C.3 1 noname -0.0026 47 O17 16.5625 -5.3225 -6.5175 O.2 1 noname -0.2974 48 N7 16.0115 -5.1319 -8.6839 N.3 1 noname -0.0883 49 H1 17.0827 -8.1240 -2.1706 H 1 noname 0.2283 50 H2 17.6939 -10.8808 -0.8911 H 1 noname 0.0605 51 H3 18.0530 -9.5903 -2.2215 H 1 noname 0.0605 52 H4 15.1538 -7.6161 2.8223 H 1 noname 0.2283 53 H5 20.3573 -10.2626 -2.2211 H 1 noname 0.0657 54 H6 14.9374 -6.7490 -1.0402 H 1 noname 0.0605 55 H7 14.8121 -8.4758 -1.7931 H 1 noname 0.0605 56 H8 18.2332 -12.3566 -2.8022 H 1 noname 0.0658 57 H9 12.6723 -6.4049 -1.5593 H 1 noname 0.0657 58 H10 21.9781 -12.2252 -1.6011 H 1 noname 0.0853 59 H11 19.7428 -12.5547 -4.5492 H 1 noname 0.2106 60 H12 19.5329 -14.0738 -1.7251 H 1 noname 0.0688 61 H13 12.6158 -9.2565 -2.7843 H 1 noname 0.0657 62 H14 11.9761 -5.3639 -3.8272 H 1 noname 0.0814 63 H15 11.2462 -9.5721 -1.5047 H 1 noname 0.2106 64 H16 11.4969 -8.2924 -4.6608 H 1 noname 0.0671 65 H17 20.9195 -15.2951 -0.2391 H 1 noname 0.1016 66 H18 10.0075 -7.1839 -2.7478 H 1 noname 0.2107 67 H19 19.0324 -15.4463 -2.4562 H 1 noname 0.2283 68 H20 18.6999 -12.9025 -4.1429 H 1 noname 0.2283 69 H21 14.5202 -4.9775 -5.1977 H 1 noname 0.0760 70 H22 10.7819 -6.4620 -6.2586 H 1 noname 0.0752 71 H23 23.9490 -10.0285 2.2988 H 1 noname 0.1062 72 H24 11.4734 -6.9685 -8.4375 H 1 noname 0.0589 73 H25 23.2021 -14.9198 4.2125 H 1 noname 0.1258 74 H26 24.8323 -14.2849 4.2125 H 1 noname 0.1258 75 H27 13.7325 -6.0011 -9.0070 H 1 noname 0.0362 76 H28 14.0686 -7.6075 -8.0739 H 1 noname 0.0362 77 H29 15.2794 -5.0187 -9.3704 H 1 noname 0.1274 78 H30 16.9783 -5.0187 -8.9532 H 1 noname 0.1274 @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 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 22 28 1 29 23 29 1 30 23 25 1 31 25 30 1 32 26 31 2 33 26 32 1 34 27 33 2 35 28 34 2 36 28 35 1 37 28 36 1 38 29 37 1 39 29 38 1 40 31 39 1 41 32 40 2 42 32 33 1 43 37 41 2 44 38 42 2 45 39 43 2 46 40 44 1 47 40 43 1 48 41 45 1 49 41 46 1 50 42 46 1 51 45 47 2 52 45 48 1 53 5 49 1 54 7 50 1 55 7 51 1 56 10 52 1 57 11 53 1 58 12 54 1 59 12 55 1 60 14 56 1 61 15 57 1 62 16 58 1 63 17 59 1 64 18 60 1 65 20 61 1 66 23 62 1 67 24 63 1 68 25 64 1 69 27 65 1 70 30 66 1 71 35 67 1 72 36 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 42 72 1 77 44 73 1 78 44 74 1 79 46 75 1 80 46 76 1 81 48 77 1 82 48 78 1 @SUBSTRUCTURE 1 noname 1