REMARK Name = BDB011400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.350 0.884 0.245 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.365 -0.080 0.518 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.826 0.581 0.605 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.252 0.262 0.884 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.827 1.638 0.847 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.851 2.639 0.627 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.951 3.852 0.686 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.617 1.922 0.456 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.738 2.136 0.223 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.170 1.918 1.055 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.835 3.036 0.267 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.312 3.590 -0.694 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.131 3.340 0.625 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.557 4.094 0.098 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.873 2.609 1.516 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.333 1.550 2.130 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.245 0.594 3.232 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.950 1.204 1.892 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.911 -0.649 -0.136 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.874 -0.360 -1.512 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.502 -1.203 -2.427 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.438 -0.900 -3.732 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -4.181 -2.338 -1.995 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.956 -3.385 -3.120 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -4.237 -2.635 -0.633 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.607 -1.794 0.291 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.330 -0.015 -1.033 0.00 0.00 +0.228 A ATOM 28 C LIG 1 2.775 0.602 0.071 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.697 0.966 1.024 0.00 0.00 +0.129 A ATOM 30 N LIG 1 5.021 0.726 0.927 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.470 0.105 -0.177 0.00 0.00 +0.220 A ATOM 32 N LIG 1 4.647 -0.280 -1.165 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 6.838 -0.128 -0.311 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.188 -1.175 -1.256 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.588 -0.085 0.933 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 3.144 -0.855 -3.217 0.00 0.00 +0.279 C ATOM 37 O LIG 1 2.472 -0.401 -2.048 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.627 -1.502 0.754 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.185 -2.390 -0.407 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.066 -1.998 2.088 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6