@MOLECULE DB03482 91 96 1 SMALL USER_CHARGES @ATOM 1 P1 17.5142 8.9765 4.8606 P 1 noname 0.0671 2 O1 16.6264 10.1307 4.6811 O.2 1 noname -0.1856 3 O2 16.9993 7.9725 6.0013 O.3 1 noname -0.0270 4 O3 18.9503 9.5056 5.3183 O.3 1 noname -0.1456 5 O4 17.7341 8.2531 3.4642 O.3 1 noname -0.1575 6 P2 15.4805 7.4753 6.0163 P 1 noname 0.0671 7 C1 19.8099 8.3706 5.4775 C.3 1 noname 0.0915 8 O5 15.1924 7.0419 7.3926 O.2 1 noname -0.1856 9 O6 15.1674 6.1964 5.1367 O.3 1 noname -0.1456 10 O7 14.4887 8.6462 5.6446 O.3 1 noname -0.1575 11 C2 21.2297 8.8775 5.6467 C.3 1 noname 0.1130 12 C3 15.8549 6.1647 3.9149 C.3 1 noname 0.0911 13 O8 21.2450 9.8027 6.7245 O.3 1 noname -0.3483 14 C4 22.1607 7.7236 6.0137 C.3 1 noname 0.1127 15 C5 15.4729 4.9045 3.1795 C.3 1 noname 0.1068 16 C6 22.6068 9.8114 7.1176 C.3 1 noname 0.1590 17 O9 22.9403 7.3566 4.8793 O.3 1 noname -0.3873 18 C7 22.9763 8.3150 7.1673 C.3 1 noname 0.1258 19 O10 14.0604 5.0034 2.9736 O.3 1 noname -0.3878 20 C8 16.3027 4.8223 1.8686 C.3 1 noname 0.1084 21 N1 22.7265 10.6257 8.2946 N.3 1 noname 0.0257 22 O11 24.3808 8.1257 7.0493 O.3 1 noname -0.3857 23 O12 17.7111 4.6381 2.1307 O.3 1 noname -0.3875 24 C9 15.7904 3.5663 1.1328 C.3 1 noname 0.0867 25 C10 22.3744 11.9254 8.3427 C.2 1 noname 0.1238 26 C11 23.1699 10.2835 9.5310 C.2 1 noname -0.0362 27 O13 14.4097 3.6639 0.7975 O.3 1 noname -0.3898 28 C12 16.4820 3.1925 -0.2029 C.3 1 noname 0.0039 29 N2 21.8606 12.7605 7.3833 N.2 1 noname -0.2441 30 C13 22.6147 12.3510 9.6508 C.2 1 noname 0.0254 31 N3 23.1040 11.3366 10.3702 N.2 1 noname -0.2172 32 N4 16.1199 1.9814 -0.9077 N.3 1 noname 0.0825 33 C14 21.5726 14.0591 7.7077 C.2 1 noname 0.0503 34 C15 22.3196 13.6889 9.9845 C.2 1 noname 0.0729 35 C16 16.7360 1.7587 -2.1218 C.2 1 noname 0.0748 36 C17 15.1715 1.1167 -0.3726 C.2 1 noname -0.0122 37 N5 21.8094 14.4858 8.9913 N.2 1 noname -0.2575 38 N6 22.5289 14.1622 11.2205 N.3 1 noname -0.1031 39 N7 17.7097 2.5566 -2.7089 N.2 1 noname -0.1148 40 C18 16.3182 0.5844 -2.8270 C.2 1 noname 0.0898 41 C19 14.7719 -0.0136 -1.0904 C.2 1 noname -0.0295 42 C20 14.5877 1.4000 0.8566 C.2 1 noname -0.0481 43 C21 18.3040 2.2690 -3.9104 C.2 1 noname 0.1829 44 N8 15.3558 -0.2288 -2.3000 N.2 1 noname -0.2075 45 C22 16.9394 0.3009 -4.0546 C.2 1 noname 0.0853 46 C23 13.5822 -0.6564 -0.7688 C.2 1 noname -0.0236 47 C24 13.6074 0.5594 1.3707 C.2 1 noname -0.0308 48 O14 19.1806 3.0168 -4.3950 O.2 1 noname -0.2168 49 N9 17.9042 1.1384 -4.5569 N.2 1 noname -0.0883 50 O15 16.5850 -0.8035 -4.7454 O.3 1 noname -0.2453 51 C25 13.0371 -0.4287 0.5175 C.2 1 noname -0.0559 52 N10 13.2066 0.6760 2.6441 N.3 1 noname -0.1396 53 C26 11.8884 -1.2077 0.9706 C.3 1 noname 0.0019 54 C27 14.0038 -0.1477 3.4651 C.3 1 noname -0.0087 55 C28 13.3369 2.0180 3.0568 C.3 1 noname -0.0087 56 H1 17.7143 7.3016 3.5901 H 1 noname 0.2283 57 H2 19.5093 7.8916 6.4093 H 1 noname 0.0605 58 H3 19.7585 7.8180 4.5393 H 1 noname 0.0605 59 H4 14.1499 9.0461 6.4489 H 1 noname 0.2283 60 H5 21.5635 9.3959 4.7478 H 1 noname 0.0657 61 H6 15.4836 7.0166 3.3452 H 1 noname 0.0605 62 H7 16.9120 6.1006 4.1728 H 1 noname 0.0605 63 H8 21.6993 6.7660 6.2552 H 1 noname 0.0657 64 H9 15.6176 3.9830 3.7434 H 1 noname 0.0653 65 H10 23.2910 10.3527 6.4641 H 1 noname 0.0853 66 H11 22.9834 6.3996 4.8166 H 1 noname 0.2106 67 H12 22.8187 7.8015 8.1157 H 1 noname 0.0674 68 H13 13.6146 5.0346 3.8232 H 1 noname 0.2106 69 H14 16.2576 5.7495 1.2973 H 1 noname 0.0656 70 H15 24.7712 8.0730 7.9247 H 1 noname 0.2107 71 H16 17.8604 4.6185 3.0788 H 1 noname 0.2106 72 H17 15.9313 2.7845 1.8791 H 1 noname 0.0632 73 H18 23.5310 9.2943 9.8125 H 1 noname 0.1016 74 H19 13.8869 3.7008 1.6018 H 1 noname 0.2105 75 H20 16.2060 3.9746 -0.9102 H 1 noname 0.0344 76 H21 17.5309 3.0244 0.0417 H 1 noname 0.0344 77 H22 21.1636 14.7387 6.9600 H 1 noname 0.1062 78 H23 23.4701 14.3406 11.5403 H 1 noname 0.1258 79 H24 21.7453 14.3406 11.8324 H 1 noname 0.1258 80 H25 14.8987 2.2815 1.4174 H 1 noname 0.0646 81 H26 13.0978 -1.3106 -1.4937 H 1 noname 0.0648 82 H27 16.3595 -1.5063 -4.1316 H 1 noname 0.2199 83 H28 11.8664 -1.2225 2.0602 H 1 noname 0.0280 84 H29 10.9710 -0.7544 0.5948 H 1 noname 0.0280 85 H30 11.9700 -2.2276 0.5948 H 1 noname 0.0280 86 H31 13.7931 0.0700 4.5121 H 1 noname 0.0398 87 H32 13.7778 -1.1939 3.2589 H 1 noname 0.0398 88 H33 15.0568 0.0440 3.2589 H 1 noname 0.0398 89 H34 13.3414 2.0644 4.1458 H 1 noname 0.0398 90 H35 14.2708 2.4275 2.6718 H 1 noname 0.0398 91 H36 12.4992 2.5995 2.6718 H 1 noname 0.0398 @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 12 15 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 20 23 1 24 20 24 1 25 21 25 1 26 21 26 1 27 24 27 1 28 24 28 1 29 25 29 2 30 25 30 1 31 26 31 2 32 28 32 1 33 29 33 1 34 30 34 2 35 30 31 1 36 32 35 1 37 32 36 1 38 33 37 2 39 34 38 1 40 34 37 1 41 35 39 2 42 35 40 1 43 36 41 2 44 36 42 1 45 39 43 1 46 40 44 2 47 40 45 1 48 41 46 1 49 41 44 1 50 42 47 2 51 43 48 2 52 43 49 1 53 45 50 1 54 45 49 2 55 46 51 2 56 47 52 1 57 47 51 1 58 51 53 1 59 52 54 1 60 52 55 1 61 5 56 1 62 7 57 1 63 7 58 1 64 10 59 1 65 11 60 1 66 12 61 1 67 12 62 1 68 14 63 1 69 15 64 1 70 16 65 1 71 17 66 1 72 18 67 1 73 19 68 1 74 20 69 1 75 22 70 1 76 23 71 1 77 24 72 1 78 26 73 1 79 27 74 1 80 28 75 1 81 28 76 1 82 33 77 1 83 38 78 1 84 38 79 1 85 42 80 1 86 46 81 1 87 50 82 1 88 53 83 1 89 53 84 1 90 53 85 1 91 54 86 1 92 54 87 1 93 54 88 1 94 55 89 1 95 55 90 1 96 55 91 1 @SUBSTRUCTURE 1 noname 1