REMARK Name = BDB031485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.599 0.508 -0.583 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.264 -0.124 0.565 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.399 -0.850 1.359 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.653 -1.450 2.386 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.081 -0.792 0.735 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.095 -1.396 1.148 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.250 -1.233 0.360 0.00 0.00 -0.011 A ATOM 8 C LIG 1 2.144 -0.461 -0.829 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.938 0.136 -1.223 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.181 -0.026 -0.419 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.563 2.050 -0.524 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.238 2.810 -1.666 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.167 4.206 -1.617 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.401 4.868 -0.417 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.313 6.584 -0.354 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.693 4.146 0.735 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.764 2.749 0.684 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.212 0.479 -2.407 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.070 -0.092 -1.789 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.579 -1.874 0.771 0.00 0.00 +0.116 C ATOM 21 C LIG 1 4.125 -2.792 -0.329 0.00 0.00 +0.052 C BRANCH 20 22 ATOM 22 C LIG 1 4.482 -0.720 1.117 0.00 0.00 +0.025 A ATOM 23 C LIG 1 5.629 -0.269 0.485 0.00 0.00 +0.114 A ATOM 24 N LIG 1 6.079 0.799 1.206 0.00 0.00 -0.274 N ATOM 25 C LIG 1 7.242 1.608 0.931 0.00 0.00 +0.172 C ATOM 26 N LIG 1 5.323 1.074 2.279 0.00 0.00 -0.180 NA ATOM 27 C LIG 1 4.352 0.160 2.224 0.00 0.00 +0.141 A ENDBRANCH 20 22 BRANCH 20 28 ATOM 28 O LIG 1 3.398 -2.702 1.925 0.00 0.00 -0.379 OA ATOM 29 H LIG 1 4.287 -2.897 2.265 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 -3.688 -0.047 0.850 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -4.529 -1.131 0.205 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -5.555 -0.723 -0.590 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -6.327 -1.685 -1.155 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -6.132 -3.043 -0.966 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -7.153 -4.196 -1.721 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.089 -3.447 -0.145 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -4.279 -2.481 0.453 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7