REMARK Name = BDB022354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.552 -0.706 -0.787 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.852 -2.009 -0.595 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.343 -3.170 -1.220 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.690 -4.394 -0.998 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.545 -4.470 -0.199 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.001 -3.325 0.381 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -3.481 -3.086 -2.078 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -3.991 -4.276 -2.739 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -4.101 -1.877 -2.341 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -5.058 -1.734 -3.101 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -0.685 -2.117 0.194 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.584 -0.685 -1.641 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.098 0.404 -0.092 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -1.523 0.215 0.728 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -3.951 1.692 0.894 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -2.699 1.741 0.020 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -1.694 2.708 0.659 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -0.860 2.207 1.604 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 0.015 3.068 2.154 0.00 0.00 +0.114 A ATOM 20 C LIG 1 0.079 4.398 1.817 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -0.817 4.814 0.861 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -1.710 3.999 0.268 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 1.151 -3.435 1.187 0.00 0.00 -0.298 N ATOM 24 H LIG 1 1.575 -4.357 1.155 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 2.135 -2.453 1.479 0.00 0.00 +0.147 A ATOM 26 C LIG 1 3.106 -2.724 2.429 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 3.233 -4.228 3.251 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.998 -1.712 2.682 0.00 0.00 +0.137 A ATOM 29 N LIG 1 3.967 -0.513 2.064 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 3.003 -0.310 1.152 0.00 0.00 +0.220 A ATOM 31 N LIG 1 2.096 -1.254 0.859 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 2.923 0.936 0.507 0.00 0.00 -0.299 N ATOM 33 C LIG 1 4.212 1.628 0.434 0.00 0.00 +0.114 C ATOM 34 C LIG 1 4.011 3.041 -0.085 0.00 0.00 +0.094 C ATOM 35 C LIG 1 3.262 3.005 -1.397 0.00 0.00 +0.252 C ATOM 36 F LIG 1 4.038 2.417 -2.344 0.00 0.00 -0.206 F ATOM 37 F LIG 1 3.049 4.279 -1.820 0.00 0.00 -0.206 F ATOM 38 C LIG 1 1.942 2.282 -1.299 0.00 0.00 +0.094 C ATOM 39 C LIG 1 2.146 0.885 -0.740 0.00 0.00 +0.114 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6