REMARK Name = BDB011423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.880 0.148 -0.265 0.00 0.00 -0.336 N ATOM 2 C LIG 1 -0.390 0.651 -0.239 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.742 0.244 0.241 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -2.497 1.513 -0.028 0.00 0.00 -0.254 N ATOM 5 C LIG 1 -1.700 2.492 -0.672 0.00 0.00 +0.253 C ATOM 6 O LIG 1 -1.978 3.614 -1.058 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.388 1.912 -0.761 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.902 2.221 -1.177 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.701 1.128 -0.847 0.00 0.00 +0.057 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.857 1.706 0.371 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.615 2.790 -0.102 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.948 2.968 0.289 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.843 4.305 -0.326 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.542 2.067 1.163 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.816 2.218 1.552 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.817 0.990 1.651 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.485 0.814 1.258 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.325 -0.941 -0.514 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.683 -2.111 0.180 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.228 -3.206 -0.497 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.422 -3.143 -1.874 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.090 -4.492 -2.706 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.076 -1.994 -2.581 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.532 -0.900 -1.905 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.146 1.010 -1.044 0.00 0.00 +0.078 A ATOM 26 C LIG 1 4.084 1.008 -0.023 0.00 0.00 +0.228 A ATOM 27 N LIG 1 5.414 0.894 -0.220 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 5.821 0.828 -1.488 0.00 0.00 +0.216 A ATOM 29 N LIG 1 5.015 0.821 -2.552 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 3.692 0.925 -2.307 0.00 0.00 +0.129 A BRANCH 28 31 ATOM 31 N LIG 1 7.174 0.710 -1.719 0.00 0.00 -0.327 N ATOM 32 H LIG 1 7.337 0.286 -2.622 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 7.639 0.306 -0.919 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 26 34 ATOM 34 O LIG 1 3.610 1.078 1.278 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.637 1.312 2.237 0.00 0.00 +0.279 C ENDBRANCH 26 34 ENDBRANCH 9 25 BRANCH 1 36 ATOM 36 C LIG 1 1.350 -1.153 0.222 0.00 0.00 +0.110 C ATOM 37 C LIG 1 0.988 -2.299 -0.723 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 0.953 -1.419 1.682 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 2.892 -2.393 2.662 0.00 0.00 +0.194 C ATOM 40 O LIG 1 1.557 -2.601 2.213 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8