REMARK Name = BDB064382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.905 1.333 -0.495 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -1.864 1.645 0.354 0.00 0.00 -0.314 N ATOM 3 H LIG 1 -2.130 1.879 1.310 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.776 0.698 -1.538 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -4.248 1.873 -0.052 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -9.055 -4.258 -0.885 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -8.307 -3.096 -0.317 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -8.477 -1.746 -0.592 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -9.469 -1.222 -1.589 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -7.580 -0.922 0.210 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -7.621 0.547 0.321 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -6.574 1.302 0.296 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -5.237 0.720 0.135 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -4.897 -0.106 1.337 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -5.562 -1.290 1.615 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -4.825 -1.844 2.655 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -5.095 -3.128 3.346 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -3.867 -1.008 3.011 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -3.918 0.083 2.196 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -6.689 -1.726 0.906 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -7.049 -3.370 0.802 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -8.950 1.202 0.528 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -9.183 2.465 -0.034 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -10.415 3.103 0.156 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -11.404 2.486 0.921 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -12.913 3.276 1.166 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -11.178 1.236 1.496 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -9.948 0.595 1.306 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -0.531 1.094 0.170 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 C LIG 1 0.198 1.664 -1.065 0.00 0.00 +0.103 C BRANCH 30 31 ATOM 31 N LIG 1 1.597 1.214 -1.187 0.00 0.00 -0.301 NA ATOM 32 C LIG 1 2.498 1.772 -0.170 0.00 0.00 +0.085 C ATOM 33 C LIG 1 3.576 2.717 -0.706 0.00 0.00 +0.023 C ATOM 34 C LIG 1 4.373 2.135 -1.887 0.00 0.00 +0.021 C ATOM 35 C LIG 1 3.568 1.084 -2.666 0.00 0.00 +0.023 C ATOM 36 C LIG 1 2.074 1.374 -2.567 0.00 0.00 +0.085 C BRANCH 34 37 ATOM 37 C LIG 1 5.750 1.626 -1.482 0.00 0.00 -0.044 A ATOM 38 C LIG 1 5.904 0.494 -0.656 0.00 0.00 +0.009 A ATOM 39 C LIG 1 7.183 0.064 -0.343 0.00 0.00 -0.018 A ATOM 40 C LIG 1 7.623 -1.093 0.488 0.00 0.00 +0.144 C ATOM 41 N LIG 1 9.073 -1.018 0.395 0.00 0.00 -0.282 N ATOM 42 C LIG 1 9.500 0.065 -0.353 0.00 0.00 +0.248 C ATOM 43 O LIG 1 10.639 0.421 -0.578 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 8.294 0.749 -0.831 0.00 0.00 +0.042 A ATOM 45 C LIG 1 8.190 1.870 -1.628 0.00 0.00 +0.013 A ATOM 46 C LIG 1 6.902 2.308 -1.950 0.00 0.00 +0.004 A BRANCH 41 47 ATOM 47 C LIG 1 9.934 -2.010 1.028 0.00 0.00 +0.163 C ATOM 48 C LIG 1 10.866 -1.354 2.051 0.00 0.00 +0.240 C ATOM 49 O LIG 1 10.447 -0.841 3.090 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 12.203 -1.315 1.737 0.00 0.00 -0.255 N ATOM 51 H LIG 1 12.801 -0.852 2.406 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 12.824 -1.744 0.592 0.00 0.00 +0.219 C ATOM 53 O LIG 1 14.041 -1.624 0.457 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 11.956 -2.346 -0.487 0.00 0.00 +0.098 C ATOM 55 C LIG 1 10.672 -2.938 0.065 0.00 0.00 +0.041 C ENDBRANCH 41 47 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8