REMARK Name = BDB029919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.898 0.784 3.769 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -0.138 0.361 4.924 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -1.795 1.919 3.833 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.817 -0.559 3.300 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -1.506 -1.418 3.765 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -3.319 -0.353 3.301 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -3.640 0.447 3.856 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -4.014 -0.733 2.167 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -3.538 -1.458 1.295 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.402 -0.215 2.008 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -6.021 0.595 2.960 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -5.367 0.945 4.080 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -7.322 1.050 2.757 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -8.088 2.047 3.936 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -8.019 0.702 1.601 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -7.419 -0.107 0.627 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.109 -0.561 0.843 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -8.170 -0.454 -0.569 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -9.500 -0.134 -0.732 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -9.835 -0.601 -1.913 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -8.776 -1.202 -2.524 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -8.799 -1.809 -3.830 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -7.703 -1.121 -1.681 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.226 0.983 2.382 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 1.896 0.604 -0.461 0.00 0.00 +0.074 C ATOM 26 C LIG 1 1.096 1.834 -0.894 0.00 0.00 +0.022 C ATOM 27 C LIG 1 0.077 2.262 0.166 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -0.492 1.107 1.022 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -0.440 -0.208 0.230 0.00 0.00 +0.007 C ATOM 30 C LIG 1 0.968 -0.597 -0.234 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 4.889 0.546 -2.516 0.00 0.00 -0.295 N ATOM 32 H LIG 1 4.785 -0.434 -2.731 0.00 0.00 +0.151 HD ATOM 33 C LIG 1 4.098 0.987 -1.487 0.00 0.00 +0.300 C ATOM 34 N LIG 1 2.931 0.265 -1.426 0.00 0.00 -0.297 N ATOM 35 H LIG 1 2.623 -0.094 -2.318 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 4.385 1.901 -0.728 0.00 0.00 -0.253 OA BRANCH 31 37 ATOM 37 C LIG 1 6.212 1.097 -2.717 0.00 0.00 +0.141 C BRANCH 37 41 ATOM 38 C LIG 1 9.188 -1.270 -0.655 0.00 0.00 +0.120 A ATOM 39 C LIG 1 8.497 -0.264 0.020 0.00 0.00 +0.046 A ATOM 40 C LIG 1 7.537 0.501 -0.652 0.00 0.00 +0.009 A ATOM 41 C LIG 1 7.261 0.278 -2.008 0.00 0.00 -0.030 A ATOM 42 C LIG 1 7.948 -0.742 -2.676 0.00 0.00 +0.009 A ATOM 43 C LIG 1 8.904 -1.506 -2.002 0.00 0.00 +0.046 A BRANCH 38 45 ATOM 44 C LIG 1 10.546 -1.818 1.216 0.00 0.00 +0.277 C ATOM 45 O LIG 1 10.141 -2.092 -0.119 0.00 0.00 -0.495 OA ENDBRANCH 38 45 ENDBRANCH 37 41 ENDBRANCH 31 37 ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10