REMARK Name = BDB008245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.252 -0.851 -0.452 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.769 0.302 -0.943 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.068 1.031 -0.189 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.462 0.625 1.080 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.012 -0.600 1.579 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.874 -1.338 0.792 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.422 -1.084 2.890 0.00 0.00 +0.086 A ATOM 8 C LIG 1 -1.745 -1.406 3.216 0.00 0.00 +0.069 A ATOM 9 C LIG 1 -1.946 -1.820 4.527 0.00 0.00 +0.231 A ATOM 10 O LIG 1 -3.263 -2.092 4.731 0.00 0.00 -0.442 OA ATOM 11 C LIG 1 -3.914 -1.874 3.558 0.00 0.00 +0.108 A ATOM 12 C LIG 1 -5.371 -2.126 3.571 0.00 0.00 +0.086 C ATOM 13 N LIG 1 -1.026 -1.954 5.491 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 0.197 -1.643 5.054 0.00 0.00 +0.225 A ATOM 15 C LIG 1 -3.028 -1.463 2.575 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.361 -1.163 1.159 0.00 0.00 +0.048 C ATOM 17 N LIG 1 0.550 -1.228 3.824 0.00 0.00 -0.235 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 2.822 -1.266 -2.333 0.00 0.00 +0.235 C ATOM 19 N LIG 1 2.144 -1.634 -1.185 0.00 0.00 -0.269 N ATOM 20 H LIG 1 2.457 -2.517 -0.795 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 2.812 -0.176 -2.891 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 3.627 -2.466 -2.894 0.00 0.00 +0.137 C ATOM 23 C LIG 1 4.646 -2.041 -3.948 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 5.303 -2.634 -1.094 0.00 0.00 +0.101 C ATOM 25 N LIG 1 4.196 -3.292 -1.788 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 4.558 -4.153 -2.203 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 -0.582 2.247 -0.643 0.00 0.00 -0.265 N ATOM 28 H LIG 1 -1.117 2.821 0.001 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 -0.452 2.775 -1.909 0.00 0.00 +0.268 C ATOM 30 O LIG 1 0.048 2.262 -2.900 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.063 4.140 -2.021 0.00 0.00 +0.126 A ATOM 32 N LIG 1 -1.680 4.617 -0.896 0.00 0.00 -0.249 NA ATOM 33 C LIG 1 -2.232 5.852 -0.999 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -2.205 6.622 -2.155 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -2.934 8.175 -2.192 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -1.574 6.109 -3.283 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -0.991 4.843 -3.219 0.00 0.00 +0.034 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6