REMARK Name = BDB024894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.773 -0.188 -0.403 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.565 -0.908 -0.361 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.579 -2.341 -0.727 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -4.414 -2.522 -2.241 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.568 -3.147 0.081 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.170 -2.612 -0.131 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.123 -1.123 0.059 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.878 -0.509 0.334 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.352 -1.100 0.465 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 1.216 -0.132 0.708 0.00 0.00 +0.144 A ATOM 11 N LIG 1 0.558 1.089 0.770 0.00 0.00 -0.322 N ATOM 12 C LIG 1 -0.780 0.862 0.510 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -1.897 1.688 0.410 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.128 1.079 0.122 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.280 -0.307 -0.055 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.950 0.975 -0.061 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.171 2.379 1.087 0.00 0.00 +0.090 C ATOM 18 C LIG 1 1.135 3.361 -0.100 0.00 0.00 +0.039 C ATOM 19 C LIG 1 1.265 4.831 0.336 0.00 0.00 +0.100 C ATOM 20 C LIG 1 2.071 4.979 1.625 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.429 4.234 2.797 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.622 3.003 2.377 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 1.913 5.649 -0.756 0.00 0.00 +0.308 C ATOM 24 O LIG 1 2.930 5.370 -1.367 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.254 6.797 -1.001 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 1.776 7.232 -1.708 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -8.067 -0.268 -0.942 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.811 -0.946 -0.879 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 2.700 -0.299 0.923 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 3.281 -1.657 0.557 0.00 0.00 -0.010 A ATOM 31 C LIG 1 4.404 -1.721 -0.291 0.00 0.00 +0.014 A ATOM 32 C LIG 1 4.948 -2.959 -0.597 0.00 0.00 -0.001 A ATOM 33 C LIG 1 6.069 -3.292 -1.504 0.00 0.00 +0.080 C ATOM 34 C LIG 1 6.283 -4.748 -1.095 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.062 -5.257 -0.513 0.00 0.00 -0.490 OA ATOM 36 C LIG 1 4.403 -4.129 -0.088 0.00 0.00 +0.142 A ATOM 37 C LIG 1 3.298 -4.103 0.740 0.00 0.00 +0.083 A ATOM 38 CL LIG 1 2.608 -5.545 1.372 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 2.744 -2.863 1.071 0.00 0.00 +0.030 A ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 O LIG 1 2.949 -0.040 2.305 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 2.594 -0.806 2.790 0.00 0.00 +0.211 HD ENDBRANCH 29 40 ENDBRANCH 10 29 TORSDOF 7