REMARK Name = BDB041575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.156 -0.569 -0.657 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.260 -0.097 -1.617 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.413 0.578 -2.618 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.066 -0.591 -1.225 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.279 -0.395 -1.858 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.419 -0.981 -1.291 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.290 -1.756 -0.111 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.047 -1.941 0.525 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.937 -1.342 -0.062 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.497 -1.362 0.360 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.779 -0.645 0.270 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.386 -0.859 0.302 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.547 -0.325 -0.678 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -3.045 0.426 -1.674 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -4.362 0.670 -1.739 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -5.239 0.151 -0.793 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.772 -1.266 1.369 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -7.058 -1.987 0.865 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.843 -3.067 1.817 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.438 -2.702 1.880 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.993 -0.304 2.557 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -8.751 0.044 3.975 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -8.220 0.870 2.922 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.011 0.750 2.284 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.920 1.714 1.391 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -8.078 2.450 1.425 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -8.847 1.937 2.354 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -4.880 1.489 -2.758 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.640 0.990 -3.211 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.862 1.964 -3.705 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.503 2.927 -4.701 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -3.524 3.388 -5.690 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -2.772 3.754 -6.496 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 1.911 -2.757 1.781 0.00 0.00 +0.418 C ATOM 35 F LIG 1 3.090 -3.222 2.275 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.116 -3.851 1.597 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.327 -2.049 2.790 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 4.770 -0.808 -1.959 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 5.823 -0.351 -1.034 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.145 -0.484 -1.679 0.00 0.00 +0.087 C ATOM 41 C LIG 1 8.253 0.305 -0.965 0.00 0.00 +0.050 C ATOM 42 C LIG 1 7.899 0.596 0.498 0.00 0.00 +0.071 C ATOM 43 C LIG 1 6.562 1.365 0.577 0.00 0.00 +0.050 C ATOM 44 C LIG 1 5.617 1.035 -0.590 0.00 0.00 +0.087 C BRANCH 42 45 ATOM 45 C LIG 1 9.004 1.389 1.164 0.00 0.00 +0.021 C ATOM 46 C LIG 1 9.246 1.316 2.653 0.00 0.00 +0.007 C ATOM 47 C LIG 1 10.245 0.716 1.700 0.00 0.00 +0.007 C ENDBRANCH 42 45 BRANCH 42 48 ATOM 48 O LIG 1 7.739 -0.658 1.176 0.00 0.00 -0.388 OA ATOM 49 H LIG 1 6.932 -1.056 0.795 0.00 0.00 +0.210 HD ENDBRANCH 42 48 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 13