REMARK Name = BDB036181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.202 1.377 0.270 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -1.487 1.965 0.720 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -2.281 1.117 1.746 0.00 0.00 +0.120 C ATOM 4 N LIG 1 -2.501 -0.256 1.236 0.00 0.00 -0.326 N ATOM 5 C LIG 1 -1.244 -0.905 0.808 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.448 -0.016 -0.180 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.693 -0.483 0.546 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -4.935 -0.122 1.093 0.00 0.00 +0.134 A ATOM 9 N LIG 1 -6.151 -0.296 0.515 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 -6.146 -0.902 -0.700 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -4.991 -1.326 -1.337 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.765 -1.117 -0.700 0.00 0.00 +0.027 A BRANCH 10 13 ATOM 13 C LIG 1 -7.480 -1.100 -1.354 0.00 0.00 +0.262 C ATOM 14 N LIG 1 -8.550 -0.677 -0.594 0.00 0.00 -0.313 N ATOM 15 H LIG 1 -8.316 -0.201 0.274 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -9.897 -0.667 -1.094 0.00 0.00 +0.128 C ATOM 17 O LIG 1 -7.580 -1.589 -2.473 0.00 0.00 -0.269 OA ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 C LIG 1 0.823 1.458 1.326 0.00 0.00 +0.121 C BRANCH 18 27 ATOM 19 C LIG 1 6.951 -0.115 -0.422 0.00 0.00 +0.084 C ATOM 20 C LIG 1 6.663 -1.053 0.726 0.00 0.00 +0.182 C ATOM 21 O LIG 1 7.572 -1.727 1.195 0.00 0.00 -0.290 OA ATOM 22 C LIG 1 5.243 -1.145 1.190 0.00 0.00 +0.119 C ATOM 23 C LIG 1 4.358 -0.019 0.728 0.00 0.00 +0.004 A ATOM 24 C LIG 1 4.827 0.857 -0.258 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.007 1.895 -0.701 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.728 2.071 -0.179 0.00 0.00 +0.008 A ATOM 27 C LIG 1 2.225 1.201 0.801 0.00 0.00 -0.015 A ATOM 28 C LIG 1 3.051 0.150 1.245 0.00 0.00 +0.051 A ATOM 29 CL LIG 1 2.464 -0.977 2.430 0.00 0.00 -0.083 Cl ATOM 30 N LIG 1 6.087 0.748 -0.855 0.00 0.00 -0.248 NA BRANCH 19 32 ATOM 31 C LIG 1 8.319 -1.394 -2.063 0.00 0.00 +0.010 C ATOM 32 C LIG 1 8.300 -0.228 -1.092 0.00 0.00 +0.055 C ENDBRANCH 19 32 ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 5