REMARK Name = BDB007678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.279 -1.023 -3.012 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.382 -0.550 -3.686 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.400 0.407 -4.016 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.305 -2.026 -2.307 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 3.109 0.347 -2.219 0.00 0.00 +0.216 A ATOM 6 N LIG 1 3.348 1.213 -3.224 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 2.401 1.350 -4.176 0.00 0.00 +0.115 A ATOM 8 C LIG 1 1.202 0.663 -4.169 0.00 0.00 +0.033 A ATOM 9 C LIG 1 0.970 -0.223 -3.119 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.949 -0.402 -2.137 0.00 0.00 +0.080 A BRANCH 5 11 ATOM 11 O LIG 1 4.148 0.242 -1.340 0.00 0.00 -0.473 OA BRANCH 11 15 ATOM 12 N LIG 1 5.593 -0.719 2.266 0.00 0.00 -0.181 NA ATOM 13 C LIG 1 5.483 -1.535 1.036 0.00 0.00 +0.112 C ATOM 14 C LIG 1 4.084 -1.384 0.449 0.00 0.00 +0.062 C ATOM 15 C LIG 1 3.806 0.068 0.043 0.00 0.00 +0.178 C ATOM 16 C LIG 1 4.661 1.065 0.835 0.00 0.00 +0.062 C ATOM 17 C LIG 1 4.897 0.590 2.258 0.00 0.00 +0.112 C BRANCH 12 19 ATOM 18 C LIG 1 8.185 0.051 2.220 0.00 0.00 +0.215 C ATOM 19 S LIG 1 7.003 -0.873 3.187 0.00 0.00 +0.029 S ATOM 20 O LIG 1 7.405 -2.264 3.167 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 6.800 -0.166 4.434 0.00 0.00 -0.158 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 C LIG 1 -2.693 -1.163 -3.534 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.579 -0.418 -2.526 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.679 0.964 -2.919 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.997 1.420 -2.111 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.058 -0.487 -1.074 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -3.881 0.358 -0.171 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.180 -0.288 0.128 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -5.989 0.427 1.191 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -5.374 1.311 2.094 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -6.139 1.938 3.087 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -7.504 1.671 3.198 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.114 0.781 2.317 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.911 1.635 1.946 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.360 0.159 1.321 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.164 0.600 1.095 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9