@MOLECULE DB03160 55 55 1 SMALL USER_CHARGES @ATOM 1 P1 -2.2840 -2.7879 -0.5797 P 1 noname 0.0155 2 O1 -3.1734 -2.9806 -1.6957 O.2 1 noname -0.1965 3 O2 -1.5346 -1.4527 -0.7452 O.3 1 noname -0.1511 4 O3 -1.2678 -3.9439 -0.5276 O.3 1 noname -0.1644 5 O4 -3.0983 -2.7609 0.7271 O.3 1 noname -0.1644 6 C1 -0.6575 -1.2627 0.3552 C.3 1 noname 0.0894 7 C2 0.0529 0.0031 0.1983 C.2 1 noname -0.0044 8 C3 1.4863 0.0407 0.1163 C.2 1 noname 0.0076 9 C4 -0.6608 1.2459 0.1215 C.2 1 noname -0.0060 10 C5 2.2062 1.2727 -0.0380 C.2 1 noname 0.0324 11 C6 2.2333 -1.2115 0.1922 C.3 1 noname 0.0243 12 N1 0.0570 2.4230 -0.0276 N.2 1 noname -0.2528 13 O5 3.5539 1.2895 -0.1133 O.3 1 noname -0.2763 14 C7 1.4448 2.4838 -0.1092 C.2 1 noname 0.0275 15 N2 3.0086 -1.3915 -1.0342 N.3 1 noname -0.3034 16 C8 2.1183 3.7697 -0.2660 C.3 1 noname 0.0427 17 C9 3.7566 -2.6453 -0.9582 C.3 1 noname 0.0635 18 C10 4.5308 -2.8251 -2.1828 C.2 1 noname 0.1446 19 C11 2.7806 -3.8124 -0.7959 C.3 1 noname -0.0426 20 O6 5.7762 -2.9167 -2.1271 O.2 1 noname -0.2933 21 C12 3.8505 -2.8978 -3.4726 C.3 1 noname 0.0077 22 C13 4.3452 -1.7654 -4.3747 C.3 1 noname -0.0463 23 C14 3.6322 -1.8416 -5.7263 C.3 1 noname -0.0524 24 C15 4.1269 -0.7092 -6.6284 C.3 1 noname -0.0439 25 C16 3.4139 -0.7855 -7.9800 C.3 1 noname 0.0335 26 C17 3.8860 0.2951 -8.8409 C.2 1 noname 0.1348 27 O7 3.4293 0.4173 -9.9980 O.2 1 noname -0.2559 28 O8 4.8157 1.1625 -8.3871 O.3 1 noname -0.2189 29 H1 -1.0769 -4.1610 0.3879 H 1 noname 0.2283 30 H2 -3.2759 -3.6603 1.0121 H 1 noname 0.2283 31 H3 -1.2900 -1.1711 1.2382 H 1 noname 0.0629 32 H4 0.0842 -2.0592 0.2963 H 1 noname 0.0629 33 H5 -1.7483 1.2958 0.1764 H 1 noname 0.0843 34 H6 2.9508 -1.1006 1.0052 H 1 noname 0.0480 35 H7 1.4974 -2.0151 0.2205 H 1 noname 0.0480 36 H8 3.9239 1.2941 0.7725 H 1 noname 0.2182 37 H9 3.0250 -0.7490 -1.8133 H 1 noname 0.1232 38 H10 2.3370 4.1874 0.7167 H 1 noname 0.0296 39 H11 3.0486 3.6279 -0.8158 H 1 noname 0.0296 40 H12 1.4719 4.4537 -0.8158 H 1 noname 0.0296 41 H13 4.4535 -2.5771 -0.1228 H 1 noname 0.0544 42 H14 2.6187 -4.0059 0.2645 H 1 noname 0.0251 43 H15 1.8311 -3.5604 -1.2683 H 1 noname 0.0251 44 H16 3.1965 -4.7023 -1.2683 H 1 noname 0.0251 45 H17 4.1638 -3.8392 -3.9241 H 1 noname 0.0347 46 H18 2.7957 -2.7170 -3.2657 H 1 noname 0.0347 47 H19 4.0337 -0.8315 -3.9069 H 1 noname 0.0271 48 H20 5.4018 -1.9536 -4.5653 H 1 noname 0.0271 49 H21 3.9437 -2.7756 -6.1941 H 1 noname 0.0267 50 H22 2.5756 -1.6534 -5.5358 H 1 noname 0.0267 51 H23 3.8154 0.2247 -6.1606 H 1 noname 0.0272 52 H24 5.1835 -0.8974 -6.8190 H 1 noname 0.0272 53 H25 3.7241 -1.7115 -8.4640 H 1 noname 0.0372 54 H26 2.3560 -0.5894 -7.8057 H 1 noname 0.0372 55 H27 4.8137 1.1605 -7.4271 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 10 13 1 13 10 14 2 14 11 15 1 15 12 14 1 16 14 16 1 17 17 15 1 18 17 18 1 19 17 19 1 20 18 20 2 21 18 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 26 1 27 26 27 2 28 26 28 1 29 4 29 1 30 5 30 1 31 6 31 1 32 6 32 1 33 9 33 1 34 11 34 1 35 11 35 1 36 13 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 25 53 1 54 25 54 1 55 28 55 1 @SUBSTRUCTURE 1 noname 1