REMARK Name = BDB016923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.508 0.162 0.852 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.651 0.055 -0.257 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.391 0.111 0.254 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.020 0.125 -0.183 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.708 0.355 1.144 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.771 0.373 2.225 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.961 0.512 3.421 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.520 0.232 1.600 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.815 0.217 1.985 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.085 0.561 1.258 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.876 0.797 0.190 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -5.244 0.992 0.354 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -5.880 0.965 1.581 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -7.166 1.185 1.415 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.396 1.360 0.072 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 -5.087 0.716 2.744 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -5.686 0.653 4.126 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -6.242 1.242 -0.559 0.00 0.00 +0.204 A ATOM 19 C LIG 1 -3.756 0.525 2.567 0.00 0.00 +0.032 A BRANCH 18 20 ATOM 20 C LIG 1 -6.003 1.354 -2.009 0.00 0.00 +0.408 C ATOM 21 F LIG 1 -5.113 2.351 -2.282 0.00 0.00 -0.201 F ATOM 22 F LIG 1 -5.435 0.218 -2.503 0.00 0.00 -0.201 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 -1.467 -1.172 -0.840 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.407 -2.403 -0.160 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.833 -3.583 -0.775 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.328 -3.546 -2.075 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -2.852 -4.998 -2.834 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -2.401 -2.339 -2.766 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.972 -1.159 -2.153 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 33 ATOM 30 C LIG 1 6.676 0.137 0.833 0.00 0.00 +0.321 A ATOM 31 N LIG 1 6.082 1.127 0.155 0.00 0.00 -0.159 NA ATOM 32 C LIG 1 4.734 1.137 0.180 0.00 0.00 +0.231 A ATOM 33 C LIG 1 3.965 0.177 0.815 0.00 0.00 +0.097 A ATOM 34 C LIG 1 4.693 -0.775 1.498 0.00 0.00 +0.133 A ATOM 35 N LIG 1 6.042 -0.831 1.512 0.00 0.00 -0.202 NA BRANCH 30 37 ATOM 36 C LIG 1 8.652 -0.848 1.590 0.00 0.00 +0.280 C ATOM 37 O LIG 1 8.052 0.155 0.781 0.00 0.00 -0.466 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 4.069 2.152 -0.488 0.00 0.00 -0.479 OA ATOM 39 C LIG 1 4.934 3.184 -0.954 0.00 0.00 +0.279 C ENDBRANCH 32 38 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 C LIG 1 2.061 -0.119 -1.648 0.00 0.00 +0.083 C ATOM 41 C LIG 1 1.911 -1.565 -2.116 0.00 0.00 +0.030 C ATOM 42 C LIG 1 1.386 0.869 -2.598 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7