@MOLECULE DB02358 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.2661 -2.3008 1.7632 O.2 1 noname -0.2961 2 C1 -0.3746 -2.0307 0.7244 C.2 1 noname 0.0090 3 N1 0.0718 -2.4523 -0.4666 N.3 1 noname -0.0693 4 C2 -1.5499 -1.2930 0.8048 C.2 1 noname -0.0320 5 C3 1.4555 -2.6137 -0.6841 C.3 1 noname 0.1007 6 C4 -1.9989 -0.8575 2.0968 C.2 1 noname -0.0167 7 C5 -2.2603 -1.0010 -0.4080 C.2 1 noname -0.0167 8 C6 2.1641 -1.2735 -0.4771 C.2 1 noname 0.1440 9 C7 1.6826 -3.0785 -2.0494 C.3 1 noname -0.0184 10 C8 -3.2026 -0.0947 2.1724 C.2 1 noname -0.0394 11 C9 -3.4626 -0.2375 -0.3200 C.2 1 noname -0.0394 12 O2 3.0472 -1.1625 0.4004 O.2 1 noname -0.2494 13 O3 1.8354 -0.2110 -1.2423 O.3 1 noname -0.2138 14 C10 0.9741 -4.4187 -2.2564 C.3 1 noname 0.0355 15 C11 -3.9149 0.2102 0.9654 C.2 1 noname -0.0120 16 C12 1.2011 -4.8835 -3.6217 C.2 1 noname 0.1348 17 N2 -5.0603 0.9075 1.0449 N.3 1 noname 0.0170 18 O4 0.7071 -5.9663 -4.0036 O.2 1 noname -0.2559 19 O5 1.9447 -4.1438 -4.4717 O.3 1 noname -0.2189 20 C13 -6.1326 0.1779 1.1986 C.2 1 noname -0.0160 21 O6 -5.8756 -1.1160 1.2459 O.3 1 noname -0.2508 22 N3 -7.3691 0.4442 1.3123 N.2 1 noname -0.1892 23 C14 -8.3078 -0.4890 1.4637 C.2 1 noname 0.0125 24 N4 -9.5752 0.0256 1.5665 N.3 1 noname 0.0386 25 C15 -8.0700 -1.9062 1.5201 C.2 1 noname -0.0173 26 C16 -10.6896 -0.7517 1.7273 C.2 1 noname 0.0186 27 N5 -6.8419 -2.4333 1.4222 N.3 1 noname -0.1310 28 C17 -9.2193 -2.6982 1.6854 C.2 1 noname 0.0420 29 N6 -10.4525 -2.1080 1.7803 N.2 1 noname -0.1680 30 N7 -11.8887 -0.2458 1.8234 N.2 1 noname -0.2277 31 O7 -9.1082 -4.0421 1.7509 O.3 1 noname -0.2511 32 H1 -0.6161 -2.6432 -1.1811 H 1 noname 0.1322 33 H2 1.7878 -3.3825 0.0135 H 1 noname 0.0578 34 H3 -1.4388 -1.1004 2.9998 H 1 noname 0.0631 35 H4 -1.8951 -1.3510 -1.3735 H 1 noname 0.0631 36 H5 1.2009 -2.3476 -2.6989 H 1 noname 0.0293 37 H6 2.7548 -3.2570 -2.1309 H 1 noname 0.0293 38 H7 -3.5724 0.2501 3.1381 H 1 noname 0.0639 39 H8 -4.0272 0.0003 -1.2216 H 1 noname 0.0639 40 H9 1.6059 0.5310 -0.6780 H 1 noname 0.2213 41 H10 1.4558 -5.1495 -1.6069 H 1 noname 0.0373 42 H11 -0.0981 -4.2402 -2.1749 H 1 noname 0.0373 43 H12 -5.1118 1.9148 0.9926 H 1 noname 0.1378 44 H13 2.5250 -3.5665 -3.9700 H 1 noname 0.2213 45 H14 -5.8197 -1.3978 2.1619 H 1 noname 0.2209 46 H15 -9.6940 1.0276 1.5215 H 1 noname 0.1389 47 H16 -6.7240 -3.4357 1.3853 H 1 noname 0.1245 48 H17 -6.0341 -1.8281 1.3853 H 1 noname 0.1245 49 H18 -12.1334 -0.1425 2.7978 H 1 noname 0.1904 50 H19 -9.0855 -4.3169 2.6704 H 1 noname 0.2199 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 20 21 1 22 20 22 2 23 22 23 1 24 23 24 1 25 23 25 2 26 24 26 1 27 25 27 1 28 25 28 1 29 26 29 1 30 26 30 2 31 28 31 1 32 28 29 2 33 3 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 11 39 1 41 13 40 1 42 14 41 1 43 14 42 1 44 17 43 1 45 19 44 1 46 21 45 1 47 24 46 1 48 27 47 1 49 27 48 1 50 30 49 1 51 31 50 1 @SUBSTRUCTURE 1 noname 1