REMARK Name = BDB046305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.578 2.854 0.712 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.029 4.212 0.617 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.318 4.727 1.057 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.976 2.869 0.603 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 1.450 3.860 1.607 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 2.458 3.984 1.490 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 1.336 3.469 2.544 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 1.663 1.515 0.862 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 1.841 0.570 -0.356 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 2.821 1.044 -1.478 0.00 0.00 -0.014 C ATOM 11 C LIG 1 2.075 1.714 -2.642 0.00 0.00 +0.007 C ATOM 12 C LIG 1 3.965 1.947 -1.011 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 2.177 -0.876 0.124 0.00 0.00 +0.039 C BRANCH 13 18 ATOM 14 C LIG 1 5.858 -1.587 0.882 0.00 0.00 +0.162 A ATOM 15 C LIG 1 5.891 -1.432 2.282 0.00 0.00 +0.162 A ATOM 16 C LIG 1 4.716 -1.107 2.964 0.00 0.00 +0.049 A ATOM 17 C LIG 1 3.518 -0.931 2.267 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.474 -1.070 0.876 0.00 0.00 -0.043 A ATOM 19 C LIG 1 4.651 -1.412 0.194 0.00 0.00 +0.053 A BRANCH 15 20 ATOM 20 O LIG 1 7.112 -1.624 2.882 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 7.188 -1.451 4.290 0.00 0.00 +0.277 C ENDBRANCH 15 20 BRANCH 14 22 ATOM 22 O LIG 1 7.053 -1.906 0.286 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 7.067 -2.103 -1.124 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 8.486 -2.461 -1.551 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 8.974 -3.749 -0.891 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 11.334 -3.457 -0.907 0.00 0.00 +0.193 C ATOM 27 O LIG 1 10.224 -4.169 -1.441 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 13 18 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -1.286 2.002 -0.347 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.821 2.219 -0.386 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -3.525 0.869 -0.569 0.00 0.00 +0.216 C ATOM 31 N LIG 1 -4.763 0.797 0.031 0.00 0.00 -0.315 N ATOM 32 H LIG 1 -5.084 1.582 0.582 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -3.033 -0.058 -1.205 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 -5.554 -0.423 0.057 0.00 0.00 +0.110 C BRANCH 34 35 ATOM 35 C LIG 1 -6.858 -0.343 -0.779 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -7.761 0.795 -0.266 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -6.515 -0.059 -2.258 0.00 0.00 +0.013 C BRANCH 35 38 ATOM 38 C LIG 1 -7.613 -1.708 -0.741 0.00 0.00 +0.046 C BRANCH 38 39 ATOM 39 C LIG 1 -8.061 -2.210 0.611 0.00 0.00 -0.009 A ATOM 40 C LIG 1 -7.247 -3.065 1.365 0.00 0.00 +0.127 A ATOM 41 F LIG 1 -6.048 -3.433 0.892 0.00 0.00 -0.205 F ATOM 42 C LIG 1 -7.648 -3.544 2.612 0.00 0.00 +0.041 A ATOM 43 C LIG 1 -8.888 -3.171 3.126 0.00 0.00 +0.041 A ATOM 44 C LIG 1 -9.707 -2.327 2.384 0.00 0.00 +0.124 A ATOM 45 F LIG 1 -10.900 -1.968 2.876 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -9.310 -1.847 1.137 0.00 0.00 +0.044 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 -3.246 3.256 -1.465 0.00 0.00 -0.005 C ATOM 48 C LIG 1 -4.651 3.811 -1.215 0.00 0.00 +0.008 C ATOM 49 C LIG 1 -3.146 2.734 -2.903 0.00 0.00 +0.008 C ENDBRANCH 29 47 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 22