@MOLECULE DB03913 89 91 1 SMALL USER_CHARGES @ATOM 1 P1 1.6851 -2.7967 3.2113 P 1 noname 0.0224 2 O1 0.8303 -3.0746 4.3364 O.2 1 noname -0.1947 3 O2 1.1806 -1.5377 2.4819 O.3 1 noname -0.1455 4 O3 1.6644 -3.9940 2.2429 O.3 1 noname -0.1512 5 O4 3.1244 -2.5614 3.7059 O.3 1 noname -0.1632 6 C1 1.1997 -0.4338 3.3749 C.3 1 noname 0.1341 7 C2 2.5073 -3.7200 1.1334 C.3 1 noname 0.0911 8 C3 0.7313 0.7353 2.6976 C.2 1 noname 0.0370 9 C4 2.6297 -0.2000 3.8663 C.3 1 noname -0.0298 10 C5 2.4867 -4.9095 0.1713 C.3 1 noname 0.1068 11 O5 -0.4857 0.7592 2.1870 O.3 1 noname -0.2568 12 N1 1.4892 1.7546 2.5869 N.2 1 noname -0.2108 13 O6 1.1595 -5.1264 -0.2848 O.3 1 noname -0.3878 14 C6 3.3949 -4.6143 -1.0241 C.3 1 noname 0.1084 15 C7 1.0389 2.8787 1.9356 C.3 1 noname 0.1384 16 O7 4.7220 -4.3973 -0.5680 O.3 1 noname -0.3875 17 C8 3.3743 -5.8037 -1.9862 C.3 1 noname 0.0867 18 C9 0.6842 2.5232 0.4904 C.2 1 noname 0.1478 19 C10 2.0846 3.8976 1.9436 C.3 1 noname -0.0133 20 O8 2.0471 -6.0207 -2.4423 O.3 1 noname -0.3898 21 C11 4.2825 -5.5085 -3.1816 C.3 1 noname 0.0038 22 O9 -0.4818 2.6933 0.0731 O.2 1 noname -0.2468 23 O10 1.6304 2.0258 -0.3340 O.3 1 noname -0.2118 24 C12 2.4393 4.2531 3.3888 C.3 1 noname 0.0141 25 N2 4.2635 -6.6047 -4.0682 N.3 1 noname 0.0709 26 C13 3.4635 5.2510 3.3965 C.2 1 noname 0.0214 27 C14 5.1736 -7.6012 -3.9041 C.2 1 noname 0.0484 28 C15 3.3342 -6.6332 -5.0631 C.2 1 noname -0.0215 29 O11 3.9278 5.7113 4.5432 O.3 1 noname -0.2650 30 N3 3.9282 5.6962 2.2958 N.2 1 noname -0.2221 31 N4 6.1674 -7.4638 -2.9766 N.2 1 noname -0.1247 32 C16 5.1388 -8.7355 -4.7833 C.2 1 noname 0.0470 33 C17 3.2401 -7.7844 -5.9321 C.2 1 noname -0.0482 34 C18 2.4356 -5.5337 -5.2110 C.2 1 noname -0.0212 35 C19 4.9130 6.6557 2.3033 C.3 1 noname 0.1383 36 C20 7.1924 -8.3695 -2.8999 C.2 1 noname 0.1800 37 C21 6.1869 -9.6744 -4.6607 C.2 1 noname 0.0597 38 C22 4.1622 -8.8415 -5.7781 C.2 1 noname -0.0033 39 C23 2.2118 -7.8862 -6.9088 C.2 1 noname -0.0372 40 C24 1.4428 -5.6109 -6.2372 C.2 1 noname 0.0018 41 C25 5.2717 6.9956 0.9295 C.2 1 noname 0.1478 42 C26 6.1448 6.1166 3.0335 C.3 1 noname -0.0116 43 O12 8.1194 -8.2171 -2.0753 O.2 1 noname -0.2172 44 N5 7.1787 -9.4448 -3.7462 N.2 1 noname -0.0983 45 O13 6.2100 -10.7809 -5.4338 O.3 1 noname -0.2529 46 C27 1.3199 -6.7781 -7.0591 C.2 1 noname -0.0332 47 O14 0.6085 -4.5681 -6.4346 O.3 1 noname -0.2858 48 O15 5.1352 8.1687 0.5199 O.2 1 noname -0.2468 49 O16 5.7507 6.0430 0.1015 O.3 1 noname -0.2118 50 C28 7.2406 7.1843 3.0418 C.3 1 noname 0.0360 51 C29 8.4160 6.6699 3.7386 C.2 1 noname 0.1348 52 O17 9.4334 7.3858 3.8604 O.2 1 noname -0.2559 53 O18 8.4040 5.4211 4.2512 O.3 1 noname -0.2189 54 H1 3.1366 -2.5594 4.6658 H 1 noname 0.2283 55 H2 0.4978 -0.6565 4.1784 H 1 noname 0.0701 56 H3 2.0536 -2.8681 0.6269 H 1 noname 0.0605 57 H4 3.5128 -3.6366 1.5458 H 1 noname 0.0605 58 H5 2.6435 -0.1977 4.9562 H 1 noname 0.0262 59 H6 3.2757 -0.9962 3.4963 H 1 noname 0.0262 60 H7 2.9886 0.7605 3.4963 H 1 noname 0.0262 61 H8 2.7767 -5.8325 0.6733 H 1 noname 0.0653 62 H9 -1.1307 0.7719 2.8978 H 1 noname 0.2196 63 H10 0.5736 -5.2222 0.4696 H 1 noname 0.2106 64 H11 3.1048 -3.6912 -1.5260 H 1 noname 0.0656 65 H12 0.1870 3.2227 2.5223 H 1 noname 0.0661 66 H13 4.7342 -4.3953 0.3919 H 1 noname 0.2106 67 H14 3.6644 -6.7268 -1.4843 H 1 noname 0.0632 68 H15 2.9613 3.4307 1.4947 H 1 noname 0.0298 69 H16 1.6439 4.7830 1.4854 H 1 noname 0.0298 70 H17 1.4612 -6.1165 -1.6879 H 1 noname 0.2105 71 H18 3.8501 -4.6783 -3.7400 H 1 noname 0.0344 72 H19 5.3093 -5.4468 -2.8211 H 1 noname 0.0344 73 H20 2.3439 1.6506 0.1873 H 1 noname 0.2213 74 H21 1.5673 4.7246 3.8420 H 1 noname 0.0354 75 H22 2.8847 3.3724 3.8514 H 1 noname 0.0354 76 H23 4.1588 4.9746 5.1138 H 1 noname 0.2195 77 H24 2.5055 -4.6620 -4.5603 H 1 noname 0.0656 78 H25 4.4611 7.5204 2.7892 H 1 noname 0.0661 79 H26 4.1208 -9.7242 -6.4162 H 1 noname 0.0637 80 H27 2.1107 -8.7825 -7.5209 H 1 noname 0.0630 81 H28 5.8513 5.9588 4.0713 H 1 noname 0.0299 82 H29 6.5220 5.2831 2.4410 H 1 noname 0.0299 83 H30 6.2262 -11.5613 -4.8750 H 1 noname 0.2199 84 H31 0.5335 -6.8240 -7.8125 H 1 noname 0.0650 85 H32 0.3281 -4.2175 -5.5861 H 1 noname 0.2181 86 H33 6.1137 5.3213 0.6201 H 1 noname 0.2213 87 H34 7.5509 7.3456 2.0094 H 1 noname 0.0373 88 H35 6.8802 8.0214 3.6397 H 1 noname 0.0373 89 H36 8.4044 5.4688 5.2101 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 2 12 10 13 1 13 10 14 1 14 15 12 1 15 14 16 1 16 14 17 1 17 15 18 1 18 15 19 1 19 17 20 1 20 17 21 1 21 18 22 2 22 18 23 1 23 19 24 1 24 21 25 1 25 24 26 1 26 25 27 1 27 25 28 1 28 26 29 1 29 26 30 2 30 27 31 2 31 27 32 1 32 28 33 2 33 28 34 1 34 35 30 1 35 31 36 1 36 32 37 1 37 32 38 2 38 33 39 1 39 33 38 1 40 34 40 2 41 35 41 1 42 35 42 1 43 36 43 2 44 36 44 1 45 37 45 1 46 37 44 2 47 39 46 2 48 40 47 1 49 40 46 1 50 41 48 2 51 41 49 1 52 42 50 1 53 50 51 1 54 51 52 2 55 51 53 1 56 5 54 1 57 6 55 1 58 7 56 1 59 7 57 1 60 9 58 1 61 9 59 1 62 9 60 1 63 10 61 1 64 11 62 1 65 13 63 1 66 14 64 1 67 15 65 1 68 16 66 1 69 17 67 1 70 19 68 1 71 19 69 1 72 20 70 1 73 21 71 1 74 21 72 1 75 23 73 1 76 24 74 1 77 24 75 1 78 29 76 1 79 34 77 1 80 35 78 1 81 38 79 1 82 39 80 1 83 42 81 1 84 42 82 1 85 45 83 1 86 46 84 1 87 47 85 1 88 49 86 1 89 50 87 1 90 50 88 1 91 53 89 1 @SUBSTRUCTURE 1 noname 1