REMARK Name = BDB002128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.196 2.079 1.909 0.00 0.00 +0.042 C ATOM 2 C LIG 1 4.374 1.365 0.582 0.00 0.00 -0.041 C ATOM 3 C LIG 1 3.746 2.079 -0.613 0.00 0.00 +0.210 C ATOM 4 C LIG 1 2.301 2.626 -0.381 0.00 0.00 +0.189 C ATOM 5 O LIG 1 1.992 3.341 0.578 0.00 0.00 -0.290 OA ATOM 6 C LIG 1 1.288 2.546 -1.468 0.00 0.00 +0.053 C ATOM 7 C LIG 1 0.753 1.490 -2.088 0.00 0.00 +0.051 C ATOM 8 C LIG 1 1.002 0.034 -1.901 0.00 0.00 +0.172 C ATOM 9 O LIG 1 1.507 -0.549 -2.865 0.00 0.00 -0.292 OA ATOM 10 C LIG 1 0.323 -0.725 -0.750 0.00 0.00 +0.122 C ATOM 11 C LIG 1 -1.209 -0.892 -1.150 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -2.000 0.015 -0.182 0.00 0.00 +0.082 C ATOM 13 N LIG 1 -1.012 0.566 0.699 0.00 0.00 -0.311 N ATOM 14 H LIG 1 -1.240 1.069 1.551 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -1.706 -2.366 -1.174 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.198 -2.498 -1.484 0.00 0.00 +0.011 C ATOM 17 C LIG 1 -1.267 -3.098 0.075 0.00 0.00 +0.097 C ATOM 18 C LIG 1 0.196 -2.950 0.412 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -2.234 -3.426 1.168 0.00 0.00 +0.044 C ATOM 20 O LIG 1 -0.321 -4.151 -0.174 0.00 0.00 -0.364 OA ATOM 21 C LIG 1 1.039 -2.093 -0.512 0.00 0.00 +0.066 C ATOM 22 C LIG 1 2.476 -2.003 -0.036 0.00 0.00 -0.024 C ATOM 23 C LIG 1 3.541 -2.147 -0.841 0.00 0.00 -0.030 C ATOM 24 C LIG 1 4.967 -2.089 -0.370 0.00 0.00 +0.034 C ATOM 25 C LIG 1 5.590 -0.685 -0.509 0.00 0.00 +0.012 C ATOM 26 C LIG 1 7.119 -0.787 -0.425 0.00 0.00 +0.012 C ATOM 27 C LIG 1 0.252 0.073 0.532 0.00 0.00 +0.228 C ATOM 28 O LIG 1 1.155 0.297 1.318 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 5.112 0.231 0.602 0.00 0.00 -0.022 C ENDROOT BRANCH 3 30 ATOM 30 O LIG 1 3.846 1.307 -1.794 0.00 0.00 -0.380 OA ATOM 31 H LIG 1 3.833 1.909 -2.554 0.00 0.00 +0.211 HD ENDBRANCH 3 30 BRANCH 12 32 ATOM 32 C LIG 1 -2.809 1.104 -0.909 0.00 0.00 +0.059 C BRANCH 32 33 ATOM 33 C LIG 1 -3.644 1.924 0.026 0.00 0.00 -0.021 A ATOM 34 C LIG 1 -4.959 1.613 0.501 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.344 2.641 1.363 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -6.581 2.657 2.019 0.00 0.00 +0.026 A ATOM 37 C LIG 1 -7.452 1.589 1.786 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.099 0.550 0.930 0.00 0.00 +0.001 A ATOM 39 N LIG 1 -4.310 3.546 1.404 0.00 0.00 -0.360 N ATOM 40 H LIG 1 -4.314 4.396 1.952 0.00 0.00 +0.165 HD ATOM 41 C LIG 1 -5.858 0.549 0.282 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -3.283 3.126 0.604 0.00 0.00 +0.087 A ENDBRANCH 32 33 ENDBRANCH 12 32 TORSDOF 3