REMARK Name = BDB037968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.541 -1.172 2.887 0.00 0.00 -0.026 C ATOM 2 C LIG 1 -0.355 -1.643 2.238 0.00 0.00 -0.089 C ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.780 0.095 3.753 0.00 0.00 +0.146 A ATOM 4 C LIG 1 3.607 0.411 5.101 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 4.866 1.056 6.082 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 2.363 0.166 5.644 0.00 0.00 +0.137 A ATOM 7 N LIG 1 1.335 -0.353 4.946 0.00 0.00 -0.227 NA ATOM 8 C LIG 1 1.602 -0.618 3.660 0.00 0.00 +0.207 A ATOM 9 N LIG 1 2.767 -0.418 3.025 0.00 0.00 -0.204 NA BRANCH 3 10 ATOM 10 N LIG 1 5.036 0.358 3.144 0.00 0.00 -0.298 N ATOM 11 H LIG 1 5.789 0.151 3.793 0.00 0.00 +0.154 HD BRANCH 10 20 ATOM 12 C LIG 1 9.142 -0.107 -1.374 0.00 0.00 +0.186 A ATOM 13 C LIG 1 8.174 -0.010 -2.531 0.00 0.00 +0.293 A ATOM 14 O LIG 1 8.614 -0.071 -3.681 0.00 0.00 -0.264 OA ATOM 15 N LIG 1 6.820 0.139 -2.240 0.00 0.00 -0.308 N ATOM 16 C LIG 1 5.885 0.236 -3.350 0.00 0.00 +0.152 C ATOM 17 C LIG 1 6.335 0.193 -0.901 0.00 0.00 +0.052 A ATOM 18 C LIG 1 7.244 0.096 0.158 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.790 0.147 1.488 0.00 0.00 +0.033 A ATOM 20 C LIG 1 5.427 0.269 1.794 0.00 0.00 +0.033 A ATOM 21 C LIG 1 4.535 0.390 0.728 0.00 0.00 +0.025 A ATOM 22 C LIG 1 4.977 0.344 -0.601 0.00 0.00 +0.028 A ATOM 23 C LIG 1 8.672 -0.055 -0.117 0.00 0.00 +0.061 A BRANCH 12 24 ATOM 24 O LIG 1 10.470 -0.249 -1.731 0.00 0.00 -0.479 OA BRANCH 24 25 ATOM 25 C LIG 1 11.427 -0.486 -0.713 0.00 0.00 +0.303 C BRANCH 25 27 ATOM 26 C LIG 1 12.893 -1.348 -2.667 0.00 0.00 +0.089 C ATOM 27 C LIG 1 12.807 -0.680 -1.319 0.00 0.00 +0.167 C ATOM 28 O LIG 1 13.826 -0.368 -0.697 0.00 0.00 -0.294 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 20 ENDBRANCH 3 10 ENDBRANCH 1 8 BRANCH 2 29 ATOM 29 C LIG 1 -1.455 -2.229 1.450 0.00 0.00 +0.082 C ATOM 30 C LIG 1 -2.790 -1.526 1.755 0.00 0.00 +0.121 C ATOM 31 N LIG 1 -3.905 -2.046 0.928 0.00 0.00 -0.329 N ATOM 32 C LIG 1 -3.539 -2.978 -0.147 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -2.362 -2.420 -0.939 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -1.136 -2.170 -0.052 0.00 0.00 +0.019 C BRANCH 31 35 ATOM 35 C LIG 1 -5.020 -1.208 0.813 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -5.674 -0.974 -0.408 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -6.775 -0.136 -0.426 0.00 0.00 +0.051 A ATOM 38 C LIG 1 -7.622 0.283 -1.541 0.00 0.00 +0.255 C ATOM 39 N LIG 1 -8.593 1.093 -1.016 0.00 0.00 -0.222 N ATOM 40 C LIG 1 -8.405 1.291 0.325 0.00 0.00 +0.254 C ATOM 41 O LIG 1 -9.025 2.004 1.090 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 -7.455 -0.057 -2.697 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 -7.255 0.477 0.711 0.00 0.00 +0.050 A ATOM 44 C LIG 1 -6.660 0.285 1.935 0.00 0.00 +0.015 A ATOM 45 C LIG 1 -5.544 -0.565 1.972 0.00 0.00 +0.024 A BRANCH 39 46 ATOM 46 C LIG 1 -9.543 1.819 -1.844 0.00 0.00 +0.171 C ATOM 47 C LIG 1 -9.036 3.248 -2.063 0.00 0.00 +0.240 C ATOM 48 O LIG 1 -7.855 3.580 -1.967 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 -9.987 4.163 -2.458 0.00 0.00 -0.255 N ATOM 50 H LIG 1 -9.652 5.101 -2.629 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 -11.345 3.983 -2.547 0.00 0.00 +0.219 C ATOM 52 O LIG 1 -12.084 4.901 -2.890 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 -11.865 2.591 -2.269 0.00 0.00 +0.098 C ATOM 54 C LIG 1 -10.966 1.847 -1.293 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 31 35 ENDBRANCH 2 29 TORSDOF 9