REMARK Name = BDB012503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.340 0.384 3.933 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.844 0.105 2.563 0.00 0.00 -0.020 A ATOM 3 C LIG 1 1.505 -0.014 2.157 0.00 0.00 +0.063 A ATOM 4 C LIG 1 0.152 0.039 2.650 0.00 0.00 +0.255 C ATOM 5 N LIG 1 -0.658 -0.191 1.520 0.00 0.00 -0.239 N ATOM 6 C LIG 1 0.116 -0.369 0.258 0.00 0.00 +0.161 C ATOM 7 O LIG 1 -0.148 0.227 3.816 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 1.482 -0.261 0.816 0.00 0.00 +0.057 A ATOM 9 N LIG 1 2.747 -0.320 0.345 0.00 0.00 -0.342 N ATOM 10 C LIG 1 3.599 -0.077 1.404 0.00 0.00 +0.090 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -2.061 -0.369 1.512 0.00 0.00 +0.131 A ATOM 12 N LIG 1 -2.605 -0.754 0.331 0.00 0.00 -0.211 NA ATOM 13 C LIG 1 -3.943 -0.894 0.363 0.00 0.00 +0.180 A ATOM 14 C LIG 1 -4.794 -0.713 1.440 0.00 0.00 +0.134 A ATOM 15 N LIG 1 -6.084 -0.961 1.049 0.00 0.00 -0.128 NA ATOM 16 N LIG 1 -6.070 -1.284 -0.241 0.00 0.00 -0.063 NA ATOM 17 C LIG 1 -4.233 -0.332 2.663 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -5.027 -0.097 3.910 0.00 0.00 +0.046 C ATOM 19 N LIG 1 -4.786 -1.238 -0.653 0.00 0.00 -0.230 N ATOM 20 C LIG 1 -4.456 -1.523 -2.021 0.00 0.00 +0.176 C ATOM 21 C LIG 1 -2.831 -0.160 2.666 0.00 0.00 +0.049 A ENDBRANCH 5 11 BRANCH 6 22 ATOM 22 C LIG 1 -0.162 0.689 -0.799 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.115 2.064 -0.506 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.357 3.014 -1.500 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.648 2.600 -2.797 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.944 3.770 -4.024 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.700 1.244 -3.109 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.459 0.293 -2.115 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 9 29 ATOM 29 C LIG 1 3.104 -0.555 -1.062 0.00 0.00 +0.115 C ATOM 30 C LIG 1 3.823 0.635 -1.722 0.00 0.00 +0.110 C ATOM 31 N LIG 1 4.842 -0.294 -2.262 0.00 0.00 -0.301 NA ATOM 32 C LIG 1 4.516 -0.671 -3.638 0.00 0.00 +0.105 C ATOM 33 C LIG 1 4.402 -1.342 -1.312 0.00 0.00 +0.110 C ENDBRANCH 9 29 TORSDOF 3