REMARK Name = BDB036220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.811 0.636 -0.654 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.310 -0.582 0.009 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.235 -0.612 -0.044 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.786 -0.674 -1.421 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.149 -0.061 -2.393 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.044 1.075 -1.841 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.830 1.752 -0.334 0.00 0.00 +0.127 A ATOM 8 N LIG 1 4.936 2.719 -0.646 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 3.640 2.327 -0.731 0.00 0.00 +0.151 A ATOM 10 CL LIG 1 2.615 3.691 -1.009 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 3.149 1.014 -0.542 0.00 0.00 +0.067 A ATOM 12 C LIG 1 4.137 0.075 -0.201 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.483 0.434 -0.098 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 8.763 4.136 -0.352 0.00 0.00 +0.128 C ATOM 15 N LIG 1 7.479 3.512 -0.516 0.00 0.00 -0.313 N ATOM 16 H LIG 1 6.647 4.080 -0.661 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.263 2.179 -0.237 0.00 0.00 +0.262 C ATOM 18 O LIG 1 8.145 1.388 0.077 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -2.118 -0.049 -1.491 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -3.167 -0.802 -0.707 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.922 -0.159 0.277 0.00 0.00 +0.153 A ATOM 22 F LIG 1 -3.708 1.139 0.544 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -4.900 -0.848 0.994 0.00 0.00 +0.104 A ATOM 24 C LIG 1 -5.152 -2.200 0.741 0.00 0.00 +0.091 A ATOM 25 N LIG 1 -6.129 -2.926 1.443 0.00 0.00 -0.236 NA ATOM 26 C LIG 1 -6.822 -2.305 2.364 0.00 0.00 +0.209 A ATOM 27 C LIG 1 -6.616 -0.844 2.702 0.00 0.00 +0.279 A ATOM 28 O LIG 1 -7.280 -0.296 3.567 0.00 0.00 -0.266 OA ATOM 29 C LIG 1 -4.407 -2.848 -0.245 0.00 0.00 +0.030 A ATOM 30 N LIG 1 -5.647 -0.193 1.981 0.00 0.00 -0.317 N ATOM 31 H LIG 1 -5.479 0.787 2.178 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -3.425 -2.158 -0.965 0.00 0.00 +0.010 A BRANCH 26 33 ATOM 33 C LIG 1 -7.892 -2.976 3.179 0.00 0.00 +0.439 C ATOM 34 F LIG 1 -9.116 -2.403 3.015 0.00 0.00 -0.164 F ATOM 35 F LIG 1 -8.055 -4.291 2.852 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -7.623 -2.961 4.514 0.00 0.00 -0.164 F ENDBRANCH 26 33 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 5