REMARK Name = BDB008110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.969 -0.521 -0.675 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.223 0.161 -0.655 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.242 1.164 -0.476 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.054 -1.690 -1.056 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.173 0.260 -0.119 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.378 -0.421 -0.588 0.00 0.00 -0.300 N ATOM 7 H LIG 1 3.403 -1.425 -0.460 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.347 0.230 -1.312 0.00 0.00 +0.245 C ATOM 9 O LIG 1 4.331 1.432 -1.546 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 5.474 -0.603 -1.800 0.00 0.00 +0.039 A ATOM 11 C LIG 1 5.293 -1.933 -2.194 0.00 0.00 +0.033 A ATOM 12 C LIG 1 6.389 -2.667 -2.650 0.00 0.00 +0.043 A ATOM 13 CL LIG 1 6.171 -4.305 -3.132 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 7.655 -2.091 -2.723 0.00 0.00 +0.040 A ATOM 15 C LIG 1 7.822 -0.761 -2.344 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 9.382 -0.040 -2.438 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 6.740 -0.011 -1.888 0.00 0.00 +0.033 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 2.083 0.287 1.417 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 5.429 2.075 3.516 0.00 0.00 +0.121 A ATOM 20 C LIG 1 4.922 0.839 3.911 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.842 0.268 3.226 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.257 0.919 2.131 0.00 0.00 -0.045 A ATOM 23 C LIG 1 3.760 2.169 1.754 0.00 0.00 +0.007 A ATOM 24 C LIG 1 4.840 2.735 2.438 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 6.476 2.739 4.092 0.00 0.00 -0.492 OA BRANCH 25 27 ATOM 26 C LIG 1 8.280 2.985 5.628 0.00 0.00 +0.048 C ATOM 27 C LIG 1 7.141 2.090 5.173 0.00 0.00 +0.225 C ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 28 ATOM 28 C LIG 1 -1.453 -0.417 -1.202 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C LIG 1 -2.375 0.765 -1.561 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -3.404 0.466 -2.423 0.00 0.00 -0.310 N ATOM 31 H LIG 1 -3.603 -0.506 -2.631 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -2.181 1.892 -1.103 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -4.434 1.426 -2.748 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 -5.666 1.182 -1.915 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -6.716 0.394 -2.402 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -7.843 0.145 -1.613 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.936 0.672 -0.318 0.00 0.00 -0.034 A ATOM 38 C LIG 1 -6.881 1.456 0.170 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.756 1.706 -0.619 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -9.147 0.405 0.539 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 N LIG 1 -9.891 1.629 0.806 0.00 0.00 -0.326 NA ATOM 42 H LIG 1 -10.153 2.055 -0.082 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 -10.759 1.398 1.284 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 ATOM 44 C LIG 1 -2.118 -1.355 -0.181 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 -3.116 -2.310 -0.793 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -4.487 -2.168 -0.542 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -5.406 -3.037 -1.131 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -4.965 -4.057 -1.971 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -3.603 -4.214 -2.218 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -2.681 -3.346 -1.631 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 2 28 TORSDOF 15