REMARK Name = BDB019318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.935 -1.034 0.195 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 0.134 -2.251 0.507 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.346 -3.371 -0.484 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.795 -4.509 0.190 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.068 -5.696 -0.456 0.00 0.00 +0.043 A ATOM 6 C LIG 1 0.878 -5.723 -1.838 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.431 -4.588 -2.537 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 1.202 -7.175 -2.707 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.925 -4.248 1.546 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.246 -4.904 2.244 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.164 -3.395 -1.858 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.574 -2.937 1.850 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.634 -2.428 2.959 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.313 -1.709 0.567 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.132 -0.392 1.329 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -1.974 0.717 0.846 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.243 1.027 0.902 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -3.319 2.243 0.242 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -2.062 2.662 -0.213 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -1.852 3.852 -0.909 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -2.983 4.643 -1.152 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -4.259 4.247 -0.718 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -4.438 3.050 -0.006 0.00 0.00 +0.043 A ATOM 24 N LIG 1 -1.249 1.666 0.202 0.00 0.00 -0.326 N ATOM 25 C LIG 1 0.162 1.371 0.106 0.00 0.00 +0.143 C ATOM 26 C LIG 1 0.315 0.076 0.951 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -2.372 -2.665 1.093 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.118 -3.426 0.177 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.883 -3.281 -1.137 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -4.089 -4.333 0.603 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -4.981 -5.265 -0.538 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.338 -4.498 1.962 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -3.610 -3.753 2.889 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.635 -2.847 2.460 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 22 35 ATOM 35 C LIG 1 -5.459 5.085 -0.975 0.00 0.00 +0.242 C ATOM 36 O LIG 1 -6.454 5.029 -0.264 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -5.429 5.902 -2.073 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -6.309 6.347 -2.303 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -4.783 5.741 -2.832 0.00 0.00 +0.145 HD ENDBRANCH 22 35 BRANCH 1 40 ATOM 40 C LIG 1 2.380 -1.160 0.422 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.433 2.045 0.035 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.742 0.970 0.604 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.149 -0.015 -0.200 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.259 0.092 -1.592 0.00 0.00 +0.005 A ATOM 45 C LIG 1 3.949 1.160 -2.164 0.00 0.00 +0.004 A ATOM 46 C LIG 1 4.534 2.136 -1.352 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 4.949 2.930 0.941 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 6.209 4.842 1.598 0.00 0.00 +0.048 C ATOM 49 C LIG 1 5.712 4.019 0.423 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 6