REMARK Name = BDB063178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.328 2.017 -0.510 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.552 1.896 -1.491 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.864 1.492 -0.057 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.149 1.439 1.140 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.808 0.980 -1.169 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -2.900 0.258 -0.530 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.512 0.789 0.081 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.796 -1.088 -0.237 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.863 -1.785 -0.626 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.890 -1.597 0.729 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -5.125 -0.799 0.648 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -5.488 -0.445 1.527 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -6.063 -0.748 -0.337 0.00 0.00 +0.211 C ATOM 14 O LIG 1 -7.134 -0.190 -0.102 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 -5.791 -1.367 -1.682 0.00 0.00 +0.109 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -4.096 -3.117 0.635 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.866 -3.667 1.815 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.261 -3.787 1.768 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.966 -4.271 2.872 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.285 -4.640 4.029 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.899 -4.518 4.089 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.192 -4.030 2.990 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.338 2.157 -1.998 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.346 1.772 -3.087 0.00 0.00 +0.002 C BRANCH 24 25 ATOM 25 C LIG 1 -2.780 0.805 -4.128 0.00 0.00 -0.003 C ATOM 26 C LIG 1 -3.779 0.547 -5.246 0.00 0.00 +0.004 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 1.404 2.518 0.361 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 1.994 1.424 1.306 0.00 0.00 +0.135 C BRANCH 28 29 ATOM 29 O LIG 1 1.170 1.211 2.455 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 0.235 1.202 2.151 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.232 0.056 0.645 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 3.184 0.076 -0.568 0.00 0.00 +0.080 C BRANCH 32 35 ATOM 33 N LIG 1 3.236 -2.382 -0.765 0.00 0.00 -0.315 N ATOM 34 H LIG 1 3.233 -2.378 0.246 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 2.999 -1.189 -1.407 0.00 0.00 +0.216 C ATOM 36 O LIG 1 2.666 -1.111 -2.588 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 2.945 -3.644 -1.417 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 3.710 -4.788 -0.759 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 3.691 -6.351 -2.775 0.00 0.00 +0.004 C ATOM 40 C LIG 1 3.335 -6.165 -1.309 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 41 ATOM 41 C LIG 1 4.661 0.413 -0.234 0.00 0.00 -0.005 C ATOM 42 C LIG 1 5.516 0.490 -1.505 0.00 0.00 +0.008 C ATOM 43 C LIG 1 5.334 -0.508 0.785 0.00 0.00 +0.008 C ENDBRANCH 32 41 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 0.955 3.804 1.092 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 2.038 4.507 1.937 0.00 0.00 -0.009 C ATOM 46 C LIG 1 1.410 5.696 2.697 0.00 0.00 +0.003 C ATOM 47 C LIG 1 2.415 6.776 3.105 0.00 0.00 +0.000 C ATOM 48 C LIG 1 3.816 6.213 3.281 0.00 0.00 +0.000 C ATOM 49 C LIG 1 4.337 5.593 1.985 0.00 0.00 +0.000 C ATOM 50 C LIG 1 3.241 4.975 1.110 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 1 27 TORSDOF 21