REMARK Name = BDB011923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.738 1.537 -0.180 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.585 1.683 0.232 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -1.153 1.073 1.466 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -2.263 1.917 2.077 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -3.135 2.636 1.241 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -4.199 3.361 1.788 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -4.385 3.390 3.171 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -3.519 2.683 4.002 0.00 0.00 +0.041 A ATOM 9 CL LIG 1 -3.756 2.718 5.706 0.00 0.00 -0.084 Cl ATOM 10 C LIG 1 -2.906 2.571 -0.242 0.00 0.00 +0.054 C ATOM 11 C LIG 1 -2.466 1.944 3.465 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -1.407 2.636 -0.528 0.00 0.00 +0.113 C ATOM 13 O LIG 1 1.154 2.111 -1.194 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 14 ATOM 14 C LIG 1 -1.650 -0.393 1.248 0.00 0.00 +0.242 C ATOM 15 N LIG 1 -1.718 -0.762 -0.082 0.00 0.00 -0.279 N ATOM 16 H LIG 1 -1.235 -0.150 -0.734 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -1.949 -1.092 2.213 0.00 0.00 -0.273 OA BRANCH 15 18 ATOM 18 C LIG 1 -2.134 -1.993 -0.637 0.00 0.00 +0.105 A ATOM 19 C LIG 1 -2.865 -2.993 0.007 0.00 0.00 +0.147 A ATOM 20 F LIG 1 -3.336 -2.844 1.251 0.00 0.00 -0.203 F ATOM 21 C LIG 1 -3.200 -4.180 -0.654 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -2.820 -4.384 -1.980 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -2.115 -3.389 -2.649 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -1.788 -2.211 -1.978 0.00 0.00 +0.147 A ATOM 25 F LIG 1 -1.119 -1.256 -2.648 0.00 0.00 -0.203 F ENDBRANCH 15 18 ENDBRANCH 3 14 BRANCH 1 26 ATOM 26 C LIG 1 1.709 0.656 0.648 0.00 0.00 +0.162 C BRANCH 26 28 ATOM 27 C LIG 1 2.312 -1.116 -0.944 0.00 0.00 +0.230 C ATOM 28 N LIG 1 2.649 0.061 -0.301 0.00 0.00 -0.302 N ATOM 29 H LIG 1 3.168 0.727 -0.865 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 1.341 -1.796 -0.616 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.239 -1.488 -2.121 0.00 0.00 +0.137 C ATOM 32 C LIG 1 2.785 -0.726 -3.363 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 3.907 -3.710 -1.401 0.00 0.00 +0.101 C ATOM 34 N LIG 1 3.175 -2.938 -2.400 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 2.188 -3.211 -2.351 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 2.417 1.482 1.747 0.00 0.00 +0.012 C ATOM 37 C LIG 1 3.151 0.557 2.723 0.00 0.00 +0.009 C ATOM 38 C LIG 1 3.388 2.537 1.206 0.00 0.00 +0.009 C ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7