REMARK Name = BDB038900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.045 -0.809 -0.069 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.954 0.255 -0.018 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -3.750 1.616 -0.097 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -2.847 2.052 -0.219 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -4.935 2.304 0.004 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -5.949 1.354 0.131 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -7.281 1.800 0.245 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -7.533 3.171 0.229 0.00 0.00 +0.124 A ATOM 9 F LIG 1 -8.797 3.602 0.339 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -6.509 4.101 0.102 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.181 3.683 -0.015 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -5.332 0.063 0.105 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.825 -1.246 0.176 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -4.880 -2.256 0.102 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -3.534 -2.076 -0.024 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 1.199 -0.347 -0.447 0.00 0.00 +0.051 A ATOM 17 C LIG 1 0.503 -1.195 -1.310 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -0.882 -1.338 -1.182 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -1.597 -0.646 -0.190 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.873 0.175 0.692 0.00 0.00 +0.012 A ATOM 21 C LIG 1 0.513 0.322 0.566 0.00 0.00 +0.025 A BRANCH 16 22 ATOM 22 N LIG 1 2.631 -0.198 -0.508 0.00 0.00 -0.206 N ATOM 23 C LIG 1 3.156 0.219 -1.831 0.00 0.00 +0.157 C BRANCH 22 24 ATOM 24 S LIG 1 3.461 -1.528 0.210 0.00 0.00 +0.074 S ATOM 25 O LIG 1 3.517 -2.597 -0.769 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 2.936 -1.755 1.541 0.00 0.00 -0.150 OA BRANCH 24 31 ATOM 27 C LIG 1 9.063 0.685 0.967 0.00 0.00 +0.044 C ATOM 28 C LIG 1 7.675 0.157 0.755 0.00 0.00 -0.050 A ATOM 29 C LIG 1 6.608 0.644 1.522 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.322 0.129 1.353 0.00 0.00 +0.029 A ATOM 31 C LIG 1 5.105 -0.881 0.413 0.00 0.00 +0.109 A ATOM 32 C LIG 1 6.161 -1.396 -0.342 0.00 0.00 +0.029 A ATOM 33 C LIG 1 7.444 -0.875 -0.167 0.00 0.00 +0.005 A ENDBRANCH 24 31 ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 1 19 BRANCH 14 34 ATOM 34 C LIG 1 -5.314 -3.683 0.161 0.00 0.00 +0.355 C ATOM 35 O LIG 1 -6.469 -4.060 0.243 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 OXT LIG 1 -4.238 -4.506 0.107 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 -3.421 -3.953 0.054 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 14 34 TORSDOF 6