REMARK Name = BDB050570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.196 -0.002 -0.113 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.803 0.931 -0.266 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.053 1.201 -1.211 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.368 -0.640 0.927 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.838 1.111 0.747 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.112 0.424 0.215 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.047 0.118 1.180 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.978 0.575 2.082 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.306 0.215 -0.985 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.351 -0.452 0.825 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LIG 1 -6.211 0.743 0.368 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -6.854 1.464 1.125 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -6.114 1.037 -0.966 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -6.523 1.914 -1.258 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -5.274 0.736 -1.459 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -5.946 -1.177 2.043 0.00 0.00 +0.034 C BRANCH 16 17 ATOM 17 C LIG 1 -7.048 -2.216 1.748 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -8.275 -1.623 1.058 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.518 -3.413 0.956 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.107 2.600 1.011 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 -1.160 3.240 2.039 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 0.338 3.167 1.729 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 0.739 3.927 0.464 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 N LIG 1 2.133 3.657 0.137 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 2.457 4.314 -0.571 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 2.723 3.807 0.957 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 1.096 -0.206 -1.351 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 2.331 -0.815 -0.868 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.259 -1.262 0.043 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.568 -0.447 -1.336 0.00 0.00 +0.234 C ATOM 31 O LIG 1 3.737 0.254 -2.334 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 4.756 -0.967 -0.503 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 N LIG 1 5.974 -0.783 -1.285 0.00 0.00 -0.304 N ATOM 34 H LIG 1 5.879 -0.243 -2.143 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 7.127 -1.476 -1.025 0.00 0.00 +0.211 C ATOM 36 O LIG 1 7.250 -2.256 -0.087 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 8.241 -1.210 -2.001 0.00 0.00 +0.109 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 4.827 -0.279 0.871 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 5.070 1.229 0.768 0.00 0.00 +0.071 C BRANCH 39 40 ATOM 40 S LIG 1 5.030 2.053 2.398 0.00 0.00 -0.164 S ATOM 41 C LIG 1 6.567 1.401 3.101 0.00 0.00 +0.084 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 0.366 -1.009 -2.456 0.00 0.00 +0.015 C ATOM 43 C LIG 1 1.221 -1.158 -3.719 0.00 0.00 +0.010 C BRANCH 42 45 ATOM 44 C LIG 1 0.752 -3.442 -1.589 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -0.233 -2.365 -2.017 0.00 0.00 +0.002 C ENDBRANCH 42 45 ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 20