REMARK Name = BDB023548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.762 0.511 0.118 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.321 1.066 -1.118 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.006 0.112 -1.851 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.486 0.207 -2.963 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -2.014 -1.124 -1.065 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.604 -2.342 -1.370 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.447 -3.406 -0.466 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -1.671 -3.184 0.703 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.087 -1.944 0.971 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.347 -1.783 2.073 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.262 -0.909 0.082 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.298 1.220 1.375 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.472 1.422 2.498 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.954 2.062 3.644 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.274 2.498 3.689 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.863 3.298 5.093 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.120 2.290 2.605 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.638 1.649 1.460 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 -3.046 -4.789 -0.715 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -1.958 -5.758 -1.189 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -4.221 -4.814 -1.701 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -3.556 -5.290 0.527 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -4.157 -4.614 0.887 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 0.663 0.646 0.074 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 1.377 -0.214 -0.808 0.00 0.00 +0.171 C BRANCH 25 26 ATOM 26 C LIG 1 2.843 0.176 -0.762 0.00 0.00 +0.010 C ATOM 27 C LIG 1 3.647 -0.005 -2.041 0.00 0.00 +0.011 C ATOM 28 C LIG 1 3.284 1.379 -1.580 0.00 0.00 +0.011 C BRANCH 26 29 ATOM 29 C LIG 1 3.473 -0.081 0.598 0.00 0.00 +0.113 C BRANCH 29 32 ATOM 30 C LIG 1 7.226 -0.594 0.555 0.00 0.00 +0.109 C ATOM 31 C LIG 1 5.772 -0.982 0.563 0.00 0.00 +0.210 C ATOM 32 N LIG 1 4.909 0.087 0.615 0.00 0.00 -0.315 N ATOM 33 H LIG 1 5.277 1.027 0.575 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 5.411 -2.152 0.502 0.00 0.00 -0.276 OA ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 35 ATOM 35 C LIG 1 -0.895 2.324 -1.721 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -0.935 3.530 -0.812 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -2.126 4.171 -0.680 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -2.178 5.220 0.178 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -1.094 5.668 0.914 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -1.243 6.995 1.991 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 0.122 5.015 0.760 0.00 0.00 +0.023 A ATOM 42 C LIG 1 0.206 3.932 -0.115 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10