REMARK Name = BDB055227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.815 0.058 -2.346 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.333 0.450 -1.195 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.700 0.128 -2.098 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.030 0.610 -1.131 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.580 1.163 -0.178 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.310 1.053 -0.284 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.111 0.700 1.223 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 1.058 1.467 1.824 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 0.265 1.356 1.250 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 1.869 -0.786 1.525 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 3.116 -1.986 0.923 0.00 0.00 -0.155 S BRANCH 11 12 ATOM 12 C LIG 1 4.525 -1.821 2.092 0.00 0.00 +0.047 C ATOM 13 C LIG 1 4.171 -1.941 3.582 0.00 0.00 +0.014 C ATOM 14 C LIG 1 5.247 -1.347 4.500 0.00 0.00 +0.001 C ATOM 15 C LIG 1 6.642 -1.459 3.901 0.00 0.00 +0.000 C ATOM 16 C LIG 1 6.754 -0.737 2.556 0.00 0.00 +0.001 C ATOM 17 C LIG 1 5.418 -0.615 1.809 0.00 0.00 +0.014 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 2.397 2.583 -0.490 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 19 C LIG 1 4.152 2.542 -2.349 0.00 0.00 +0.007 C ATOM 20 C LIG 1 2.769 3.034 -1.919 0.00 0.00 -0.015 C ATOM 21 C LIG 1 2.714 4.561 -2.009 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -2.233 -0.019 -1.975 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -2.417 -0.080 -0.967 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -3.155 -0.640 -2.781 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -2.892 -0.987 -3.933 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.574 -0.830 -2.200 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 -4.695 -1.834 -1.148 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -5.510 -2.430 -1.147 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 -4.051 -1.801 0.047 0.00 0.00 +0.401 C ATOM 30 O LIG 1 -3.104 -1.083 0.316 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.629 -2.707 0.867 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.152 -2.883 2.225 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -4.345 -1.606 3.050 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -5.049 -3.985 2.810 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -2.699 -3.367 2.251 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 -5.335 0.492 -1.971 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -5.172 1.200 -0.649 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -4.140 2.126 -0.451 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -3.991 2.771 0.778 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.885 2.515 1.815 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.928 1.612 1.626 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.070 0.956 0.402 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 -0.565 0.971 -3.562 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 0.564 0.505 -4.423 0.00 0.00 +0.061 A ATOM 45 N LIG 1 1.734 0.018 -3.876 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 2.492 -0.302 -4.899 0.00 0.00 +0.196 A ATOM 47 N LIG 1 1.885 -0.007 -6.086 0.00 0.00 -0.351 N ATOM 48 H LIG 1 2.274 -0.160 -7.006 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.654 0.513 -5.799 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18