REMARK Name = BDB003469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 0.262 0.620 0.00 0.00 -0.327 N ATOM 2 C LIG 1 0.911 -0.134 -0.083 0.00 0.00 +0.177 A ATOM 3 N LIG 1 0.001 -0.604 0.782 0.00 0.00 -0.335 N ATOM 4 C LIG 1 0.514 -0.541 2.068 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.764 0.001 1.969 0.00 0.00 +0.105 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 3.170 0.876 -0.021 0.00 0.00 +0.148 C BRANCH 6 11 ATOM 7 CL LIG 1 6.207 4.212 4.017 0.00 0.00 -0.084 Cl ATOM 8 C LIG 1 5.361 3.260 2.864 0.00 0.00 +0.041 A ATOM 9 C LIG 1 5.850 2.007 2.506 0.00 0.00 +0.020 A ATOM 10 C LIG 1 5.161 1.226 1.572 0.00 0.00 +0.007 A ATOM 11 C LIG 1 3.974 1.694 0.980 0.00 0.00 -0.020 A ATOM 12 C LIG 1 3.496 2.964 1.360 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.186 3.742 2.295 0.00 0.00 +0.020 A ENDBRANCH 6 11 BRANCH 6 14 ATOM 14 C LIG 1 3.933 -0.179 -0.811 0.00 0.00 -0.020 A ATOM 15 C LIG 1 4.602 0.198 -1.992 0.00 0.00 +0.007 A ATOM 16 C LIG 1 5.317 -0.741 -2.741 0.00 0.00 +0.020 A ATOM 17 C LIG 1 5.380 -2.065 -2.317 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 6.254 -3.220 -3.241 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 4.739 -2.457 -1.145 0.00 0.00 +0.020 A ATOM 20 C LIG 1 4.023 -1.520 -0.394 0.00 0.00 +0.007 A ENDBRANCH 6 14 ENDBRANCH 1 6 BRANCH 3 21 ATOM 21 C LIG 1 -1.346 -1.090 0.418 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -2.398 0.050 0.395 0.00 0.00 +0.170 C BRANCH 22 23 ATOM 23 C LIG 1 -2.206 1.078 -0.718 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.190 2.465 -0.458 0.00 0.00 +0.048 A ATOM 25 CL LIG 1 -2.353 3.113 1.136 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -2.008 3.393 -1.490 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -1.843 2.952 -2.798 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 -1.601 4.089 -4.062 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -1.862 1.592 -3.086 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.043 0.664 -2.057 0.00 0.00 +0.009 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 O LIG 1 -3.742 -0.423 0.515 0.00 0.00 -0.366 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.300 -1.126 -0.587 0.00 0.00 +0.197 C BRANCH 32 33 ATOM 33 C LIG 1 -5.417 -1.989 -0.063 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -5.210 -3.303 0.392 0.00 0.00 +0.048 A ATOM 35 CL LIG 1 -3.644 -4.036 0.366 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -6.271 -4.064 0.889 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -7.548 -3.514 0.946 0.00 0.00 +0.042 A ATOM 38 CL LIG 1 -8.854 -4.448 1.560 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -7.774 -2.209 0.515 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.713 -1.450 0.017 0.00 0.00 +0.009 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9