REMARK Name = BDB023921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.027 0.749 0.481 0.00 0.00 +0.073 A ATOM 2 N LIG 1 2.025 -0.153 0.563 0.00 0.00 -0.254 NA ATOM 3 C LIG 1 0.771 0.250 0.232 0.00 0.00 +0.120 A ATOM 4 C LIG 1 0.420 1.539 -0.194 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.484 2.465 -0.268 0.00 0.00 -0.014 A ATOM 6 C LIG 1 1.234 3.781 -0.688 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -0.051 4.185 -1.040 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -1.099 3.276 -0.973 0.00 0.00 +0.133 A ATOM 9 F LIG 1 -2.325 3.702 -1.316 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.893 1.956 -0.556 0.00 0.00 +0.047 A ATOM 11 C LIG 1 2.784 2.060 0.076 0.00 0.00 +0.037 A ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 -2.034 1.047 -0.506 0.00 0.00 +0.101 A ATOM 13 C LIG 1 -2.914 0.681 -1.558 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -2.948 1.090 -2.989 0.00 0.00 +0.146 C ATOM 15 N LIG 1 -3.894 0.242 -3.739 0.00 0.00 -0.297 N ATOM 16 C LIG 1 -5.146 -0.142 -3.050 0.00 0.00 +0.114 C ATOM 17 C LIG 1 -4.902 -0.881 -1.717 0.00 0.00 +0.074 C ATOM 18 C LIG 1 -3.749 0.246 -5.120 0.00 0.00 +0.213 C ATOM 19 O LIG 1 -2.837 0.847 -5.689 0.00 0.00 -0.276 OA ATOM 20 C LIG 1 -4.755 -0.535 -5.926 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -3.805 -0.202 -0.985 0.00 0.00 +0.046 A ATOM 22 N LIG 1 -3.439 -0.339 0.318 0.00 0.00 -0.264 N ATOM 23 N LIG 1 -2.366 0.417 0.633 0.00 0.00 -0.170 NA BRANCH 22 24 ATOM 24 C LIG 1 -4.036 -1.196 1.339 0.00 0.00 +0.112 C ATOM 25 C LIG 1 -3.130 -2.399 1.638 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -3.475 -2.985 2.996 0.00 0.00 +0.162 C ATOM 27 O LIG 1 -3.344 -2.057 4.071 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -3.378 -0.677 3.704 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -4.402 -0.416 2.612 0.00 0.00 +0.055 C ENDBRANCH 22 24 ENDBRANCH 10 12 BRANCH 1 33 ATOM 30 C LIG 1 6.817 -0.795 1.632 0.00 0.00 +0.125 A ATOM 31 N LIG 1 5.696 -1.355 2.138 0.00 0.00 -0.250 NA ATOM 32 C LIG 1 4.512 -0.830 1.731 0.00 0.00 +0.121 A ATOM 33 C LIG 1 4.364 0.247 0.852 0.00 0.00 +0.018 A ATOM 34 C LIG 1 5.558 0.788 0.350 0.00 0.00 +0.014 A ATOM 35 C LIG 1 6.796 0.270 0.739 0.00 0.00 +0.033 A BRANCH 30 39 ATOM 36 C LIG 1 10.366 -0.908 2.942 0.00 0.00 +0.128 C ATOM 37 N LIG 1 9.123 -0.461 2.365 0.00 0.00 -0.313 N ATOM 38 H LIG 1 8.851 0.501 2.523 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 8.122 -1.380 2.081 0.00 0.00 +0.262 C ATOM 40 O LIG 1 8.275 -2.591 2.196 0.00 0.00 -0.269 OA ENDBRANCH 30 39 ENDBRANCH 1 33 TORSDOF 4