REMARK Name = BDB053502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.884 -1.476 1.241 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.631 -2.779 0.587 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.065 -3.298 1.128 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.479 -3.349 0.662 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.672 -0.554 0.266 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.730 -1.323 -0.330 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.246 -2.066 -0.754 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.233 0.743 0.883 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.362 0.574 1.929 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.768 0.701 1.305 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -5.047 -0.222 0.325 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.289 -0.835 0.026 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.601 1.523 1.678 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.364 -0.363 -0.269 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 -6.473 0.180 -1.714 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -6.114 1.682 -1.751 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -7.942 0.039 -2.167 0.00 0.00 +0.014 C BRANCH 15 18 ATOM 18 C LIG 1 -5.525 -0.563 -2.691 0.00 0.00 +0.153 C BRANCH 18 19 ATOM 19 N LIG 1 -5.797 -1.971 -2.887 0.00 0.00 -0.251 N ATOM 20 N LIG 1 -6.610 -2.370 -3.883 0.00 0.00 -0.066 NA ATOM 21 N LIG 1 -6.656 -3.694 -3.855 0.00 0.00 -0.138 NA ATOM 22 C LIG 1 -5.847 -4.122 -2.843 0.00 0.00 +0.156 A ATOM 23 C LIG 1 -5.281 -3.039 -2.217 0.00 0.00 +0.130 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 24 C LIG 1 -3.242 1.564 3.132 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -2.119 1.161 4.092 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -3.063 3.031 2.721 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 27 ATOM 27 C LIG 1 0.414 -0.864 1.814 0.00 0.00 +0.025 C BRANCH 27 28 ATOM 28 C LIG 1 1.413 -0.175 0.843 0.00 0.00 -0.003 C BRANCH 28 29 ATOM 29 C LIG 1 2.512 0.631 1.620 0.00 0.00 -0.014 C ATOM 30 C LIG 1 1.921 1.819 2.393 0.00 0.00 +0.007 C ATOM 31 C LIG 1 3.363 -0.221 2.566 0.00 0.00 +0.007 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 2.020 -1.190 -0.161 0.00 0.00 +0.039 C BRANCH 32 37 ATOM 33 C LIG 1 5.222 -0.174 -1.964 0.00 0.00 +0.162 A ATOM 34 C LIG 1 4.744 0.615 -3.019 0.00 0.00 +0.162 A ATOM 35 C LIG 1 3.365 0.808 -3.130 0.00 0.00 +0.049 A ATOM 36 C LIG 1 2.486 0.220 -2.212 0.00 0.00 +0.007 A ATOM 37 C LIG 1 2.967 -0.579 -1.169 0.00 0.00 -0.043 A ATOM 38 C LIG 1 4.346 -0.787 -1.065 0.00 0.00 +0.053 A BRANCH 34 39 ATOM 39 O LIG 1 5.681 1.131 -3.872 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 5.216 1.930 -4.952 0.00 0.00 +0.277 C ENDBRANCH 34 39 BRANCH 33 41 ATOM 41 O LIG 1 6.560 -0.424 -1.779 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 7.213 0.727 -1.221 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 C LIG 1 8.515 0.275 -0.561 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 C LIG 1 8.273 -0.612 0.656 0.00 0.00 +0.163 C BRANCH 44 46 ATOM 45 C LIG 1 7.366 -0.631 2.831 0.00 0.00 +0.193 C ATOM 46 O LIG 1 7.605 0.146 1.666 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 32 37 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 22