REMARK Name = BDB052003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.466 0.315 0.682 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -2.143 -0.893 0.090 0.00 0.00 +0.163 A ATOM 3 O LIG 1 -0.812 -1.120 0.340 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 -0.394 -0.010 1.022 0.00 0.00 +0.235 A ATOM 5 N LIG 1 -1.344 0.873 1.256 0.00 0.00 -0.210 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.808 -1.909 -0.714 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -3.775 -1.556 -1.667 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -4.416 -2.537 -2.434 0.00 0.00 +0.060 A ATOM 9 CL LIG 1 -5.603 -2.011 -3.575 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -4.089 -3.885 -2.262 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 -4.841 -5.147 -3.170 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -3.119 -4.246 -1.325 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -2.483 -3.264 -0.559 0.00 0.00 +0.013 A ENDBRANCH 2 6 BRANCH 1 17 ATOM 14 C LIG 1 -6.255 2.272 0.801 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -5.085 2.989 0.545 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -3.846 2.344 0.512 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -3.761 0.964 0.726 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -4.934 0.251 1.004 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -6.175 0.900 1.036 0.00 0.00 +0.046 A BRANCH 14 21 ATOM 20 C LIG 1 -8.620 2.337 1.036 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -7.397 3.024 0.801 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 4 22 ATOM 22 C LIG 1 1.040 0.030 1.422 0.00 0.00 +0.324 C BRANCH 22 23 ATOM 23 O LIG 1 1.810 0.151 0.226 0.00 0.00 -0.483 OA BRANCH 23 24 ATOM 24 C LIG 1 3.169 0.190 0.362 0.00 0.00 +0.122 A ATOM 25 C LIG 1 3.871 0.270 -0.842 0.00 0.00 +0.052 A ATOM 26 C LIG 1 5.274 0.318 -0.865 0.00 0.00 -0.005 A ATOM 27 C LIG 1 5.991 0.404 -2.184 0.00 0.00 +0.047 C ATOM 28 C LIG 1 5.984 0.285 0.346 0.00 0.00 +0.124 A ATOM 29 C LIG 1 5.279 0.207 1.551 0.00 0.00 +0.049 A ATOM 30 C LIG 1 3.879 0.159 1.559 0.00 0.00 +0.049 A BRANCH 28 31 ATOM 31 O LIG 1 7.349 0.337 0.237 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 8.104 0.303 1.451 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 9.582 0.365 1.102 0.00 0.00 +0.343 C ATOM 34 O LIG 1 10.480 0.347 1.931 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 9.818 0.444 -0.231 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.961 0.445 -0.713 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10