REMARK Name = BDB053898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.849 -0.690 -2.165 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -2.738 -0.976 -1.122 0.00 0.00 +0.224 C ATOM 3 O LIG 1 -2.438 -1.760 -0.219 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -4.133 -0.346 -1.184 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -4.596 0.138 0.203 0.00 0.00 +0.109 C ATOM 6 C LIG 1 -5.652 1.227 0.134 0.00 0.00 -0.007 A ATOM 7 C LIG 1 -5.278 2.288 0.960 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -6.072 3.415 1.113 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -7.267 3.469 0.403 0.00 0.00 +0.159 A ATOM 10 C LIG 1 -7.653 2.414 -0.428 0.00 0.00 +0.159 A ATOM 11 F LIG 1 -8.812 2.478 -1.098 0.00 0.00 -0.202 F ATOM 12 F LIG 1 -8.053 4.548 0.526 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.990 1.970 1.615 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -6.851 1.282 -0.568 0.00 0.00 +0.048 A ATOM 15 O LIG 1 -3.490 0.871 0.831 0.00 0.00 -0.363 OA ATOM 16 C LIG 1 -5.037 -1.006 1.137 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -5.520 -2.251 0.391 0.00 0.00 +0.084 C ATOM 18 N LIG 1 -6.102 -1.916 -0.904 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -6.518 -2.752 -1.316 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -5.084 -1.379 -1.816 0.00 0.00 +0.096 C ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -2.179 0.127 -3.309 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.199 1.632 -3.205 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -1.169 0.962 -4.058 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.545 -1.370 -2.166 0.00 0.00 +0.144 C BRANCH 24 27 ATOM 25 C LIG 1 1.296 0.992 0.243 0.00 0.00 -0.047 A ATOM 26 C LIG 1 0.285 0.331 -0.464 0.00 0.00 +0.010 A ATOM 27 C LIG 1 0.574 -0.624 -1.456 0.00 0.00 -0.011 A ATOM 28 C LIG 1 1.929 -0.923 -1.715 0.00 0.00 +0.049 A ATOM 29 CL LIG 1 2.332 -2.139 -2.892 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 2.964 -0.258 -1.023 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.629 0.691 -0.042 0.00 0.00 +0.008 A BRANCH 25 32 ATOM 32 C LIG 1 0.934 1.980 1.324 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 0.476 1.274 2.601 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 0.008 2.278 3.650 0.00 0.00 +0.160 C BRANCH 34 36 ATOM 35 C LIG 1 -1.463 0.882 4.902 0.00 0.00 +0.193 C ATOM 36 O LIG 1 -0.272 1.657 4.904 0.00 0.00 -0.383 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 25 32 BRANCH 30 37 ATOM 37 C LIG 1 4.434 -0.547 -1.255 0.00 0.00 +0.038 C BRANCH 37 38 ATOM 38 C LIG 1 4.924 -1.723 -0.403 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 6.378 -2.109 -0.709 0.00 0.00 +0.085 C BRANCH 39 40 ATOM 40 N LIG 1 7.333 -1.010 -0.495 0.00 0.00 -0.298 NA ATOM 41 C LIG 1 7.576 -0.718 0.937 0.00 0.00 +0.112 C ATOM 42 C LIG 1 8.439 -1.770 1.659 0.00 0.00 +0.175 C ATOM 43 O LIG 1 9.689 -1.976 0.989 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 9.476 -2.354 -0.377 0.00 0.00 +0.175 C ATOM 45 C LIG 1 8.642 -1.301 -1.125 0.00 0.00 +0.112 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 12