@MOLECULE DB04765 47 47 1 SMALL USER_CHARGES @ATOM 1 P1 -2.1666 -2.8564 -0.5477 P 1 noname 0.0155 2 O1 -3.0008 -3.1074 -1.6944 O.2 1 noname -0.1965 3 O2 -1.4273 -1.5183 -0.7338 O.3 1 noname -0.1511 4 O3 -1.1394 -3.9943 -0.4013 O.3 1 noname -0.1644 5 O4 -3.0410 -2.7881 0.7181 O.3 1 noname -0.1644 6 C1 -0.6047 -1.2708 0.3969 C.3 1 noname 0.0894 7 C2 0.0961 -0.0022 0.2205 C.2 1 noname -0.0044 8 C3 1.5311 0.0529 0.2029 C.2 1 noname 0.0076 9 C4 -0.6290 1.2258 0.0598 C.2 1 noname -0.0060 10 C5 2.2417 1.2880 0.0310 C.2 1 noname 0.0324 11 C6 2.2896 -1.1841 0.3646 C.3 1 noname 0.0246 12 N1 0.0799 2.4062 -0.1047 N.2 1 noname -0.2528 13 O5 3.5912 1.3214 0.0169 O.3 1 noname -0.2763 14 C7 1.4691 2.4839 -0.1251 C.2 1 noname 0.0275 15 N2 3.1232 -1.4026 -0.8164 N.3 1 noname -0.2988 16 C8 2.1328 3.7720 -0.3039 C.3 1 noname 0.0427 17 C9 3.8827 -2.6413 -0.6544 C.3 1 noname 0.1028 18 C10 4.7152 -2.8594 -1.8338 C.2 1 noname 0.1453 19 C11 2.9151 -3.8149 -0.4890 C.3 1 noname -0.0161 20 C12 4.7727 -2.5354 0.5856 C.3 1 noname -0.0371 21 O6 4.6933 -2.0372 -2.7750 O.2 1 noname -0.2485 22 O7 5.5086 -3.9492 -1.9078 O.3 1 noname -0.2131 23 C13 2.0251 -3.9208 -1.7290 C.3 1 noname 0.0357 24 C14 1.1018 -5.0406 -1.5711 C.2 1 noname 0.1348 25 O8 1.1192 -5.9852 -2.3896 O.2 1 noname -0.2559 26 O9 0.2292 -5.0560 -0.5411 O.3 1 noname -0.2189 27 H1 -0.9836 -4.1669 0.5301 H 1 noname 0.2283 28 H2 -3.2455 -3.6781 1.0142 H 1 noname 0.2283 29 H3 -1.2787 -1.1526 1.2454 H 1 noname 0.0629 30 H4 0.1489 -2.0582 0.4051 H 1 noname 0.0629 31 H5 -1.7184 1.2620 0.0626 H 1 noname 0.0843 32 H6 2.9671 -1.0298 1.2044 H 1 noname 0.0480 33 H7 1.5635 -1.9966 0.3924 H 1 noname 0.0480 34 H8 3.9205 1.3295 0.9186 H 1 noname 0.2182 35 H9 3.1676 -0.7922 -1.6198 H 1 noname 0.1236 36 H10 2.3555 4.2044 0.6716 H 1 noname 0.0296 37 H11 3.0603 3.6290 -0.8583 H 1 noname 0.0296 38 H12 1.4779 4.4443 -0.8583 H 1 noname 0.0296 39 H13 3.5211 -4.7204 -0.4583 H 1 noname 0.0296 40 H14 2.2613 -3.5681 0.3475 H 1 noname 0.0296 41 H15 5.0256 -3.5354 0.9378 H 1 noname 0.0255 42 H16 5.6864 -1.9976 0.3322 H 1 noname 0.0255 43 H17 4.2403 -1.9976 1.3701 H 1 noname 0.0255 44 H18 5.7259 -4.2476 -1.0216 H 1 noname 0.2213 45 H19 1.4057 -3.0247 -1.7671 H 1 noname 0.0373 46 H20 2.6655 -4.1769 -2.5730 H 1 noname 0.0373 47 H21 0.0291 -5.9647 -0.3048 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 17 20 1 21 18 21 2 22 18 22 1 23 19 23 1 24 23 24 1 25 24 25 2 26 24 26 1 27 4 27 1 28 5 28 1 29 6 29 1 30 6 30 1 31 9 31 1 32 11 32 1 33 11 33 1 34 13 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 44 22 44 1 45 23 45 1 46 23 46 1 47 26 47 1 @SUBSTRUCTURE 1 noname 1