REMARK Name = BDB064381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.112 0.274 1.033 0.00 0.00 +0.218 C ATOM 2 N LIG 1 0.257 0.095 0.846 0.00 0.00 -0.301 N ATOM 3 C LIG 1 0.854 -0.698 -0.224 0.00 0.00 +0.108 C ATOM 4 C LIG 1 1.219 0.223 -1.386 0.00 0.00 +0.027 C ATOM 5 C LIG 1 2.183 1.352 -0.939 0.00 0.00 +0.022 C ATOM 6 C LIG 1 1.623 2.059 0.321 0.00 0.00 +0.027 C ATOM 7 C LIG 1 1.163 1.085 1.412 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -1.552 1.072 1.864 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.636 0.870 -0.870 0.00 0.00 -0.044 A ATOM 10 C LIG 1 4.410 0.902 0.305 0.00 0.00 +0.009 A ATOM 11 C LIG 1 5.720 0.447 0.265 0.00 0.00 -0.018 A ATOM 12 C LIG 1 6.740 0.391 1.352 0.00 0.00 +0.144 C ATOM 13 N LIG 1 7.872 -0.249 0.696 0.00 0.00 -0.282 N ATOM 14 C LIG 1 7.656 -0.420 -0.660 0.00 0.00 +0.248 C ATOM 15 O LIG 1 8.441 -0.792 -1.508 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 6.270 -0.021 -0.923 0.00 0.00 +0.042 A ATOM 17 C LIG 1 5.564 -0.047 -2.105 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.243 0.407 -2.070 0.00 0.00 +0.004 A BRANCH 13 19 ATOM 19 C LIG 1 9.157 -0.385 1.374 0.00 0.00 +0.163 C ATOM 20 C LIG 1 10.124 0.699 0.899 0.00 0.00 +0.240 C ATOM 21 O LIG 1 9.905 1.898 1.078 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 11.235 0.288 0.209 0.00 0.00 -0.255 N ATOM 23 H LIG 1 11.851 1.021 -0.113 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 11.567 -0.977 -0.201 0.00 0.00 +0.219 C ATOM 25 O LIG 1 12.593 -1.173 -0.848 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 10.620 -2.095 0.153 0.00 0.00 +0.098 C ATOM 27 C LIG 1 9.764 -1.785 1.368 0.00 0.00 +0.041 C ENDBRANCH 13 19 ENDBRANCH 5 9 BRANCH 1 28 ATOM 28 C LIG 1 -2.052 -0.612 0.232 0.00 0.00 +0.130 C BRANCH 28 36 ATOM 29 C LIG 1 -9.169 1.997 2.149 0.00 0.00 +0.052 C ATOM 30 C LIG 1 -7.983 1.540 1.361 0.00 0.00 -0.008 A ATOM 31 C LIG 1 -7.486 0.251 1.217 0.00 0.00 -0.029 A ATOM 32 C LIG 1 -8.084 -0.945 1.898 0.00 0.00 +0.045 C ATOM 33 C LIG 1 -6.329 0.220 0.331 0.00 0.00 +0.035 A ATOM 34 C LIG 1 -5.654 -0.988 -0.178 0.00 0.00 +0.076 C ATOM 35 N LIG 1 -4.373 -1.130 -0.228 0.00 0.00 -0.271 NA ATOM 36 C LIG 1 -3.485 -0.063 0.254 0.00 0.00 +0.183 C ATOM 37 C LIG 1 -3.617 1.140 -0.630 0.00 0.00 +0.163 A ATOM 38 N LIG 1 -4.783 1.884 -0.670 0.00 0.00 -0.275 N ATOM 39 C LIG 1 -4.449 2.985 -1.449 0.00 0.00 +0.135 A ATOM 40 C LIG 1 -5.347 4.098 -1.834 0.00 0.00 +0.088 C ATOM 41 N LIG 1 -3.211 2.856 -1.887 0.00 0.00 -0.134 NA ATOM 42 N LIG 1 -2.693 1.700 -1.382 0.00 0.00 -0.132 NA ATOM 43 C LIG 1 -5.957 1.512 -0.006 0.00 0.00 +0.097 A ATOM 44 S LIG 1 -7.044 2.688 0.520 0.00 0.00 -0.075 S BRANCH 34 45 ATOM 45 C LIG 1 -6.499 -2.100 -0.712 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -7.687 -1.843 -1.410 0.00 0.00 +0.011 A ATOM 47 C LIG 1 -8.448 -2.904 -1.911 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -8.016 -4.216 -1.726 0.00 0.00 +0.041 A ATOM 49 CL LIG 1 -8.956 -5.519 -2.341 0.00 0.00 -0.084 Cl ATOM 50 C LIG 1 -6.826 -4.481 -1.050 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -6.064 -3.423 -0.548 0.00 0.00 +0.011 A ENDBRANCH 34 45 ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 5