REMARK Name = BDB023647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.535 -0.691 -0.121 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.055 0.325 0.722 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.315 0.439 0.911 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.033 1.423 1.715 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.375 1.170 1.550 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.652 -0.014 0.725 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.487 2.274 2.391 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.246 -0.401 0.317 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.787 -1.381 -0.536 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.644 -2.199 -1.160 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.586 -1.540 -0.743 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.575 0.348 -0.450 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.956 0.075 -0.404 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.808 0.450 -1.448 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.295 1.122 -2.551 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.348 1.613 -3.819 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.938 1.420 -2.622 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.087 1.042 -1.578 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.036 -0.906 -0.341 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 20 C LIG 1 3.613 -1.328 2.163 0.00 0.00 +0.007 C ATOM 21 C LIG 1 3.618 -1.854 0.735 0.00 0.00 +0.037 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 O LIG 1 3.195 -1.605 -1.599 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.127 -1.434 -1.848 0.00 0.00 +0.211 HD ENDBRANCH 19 22 BRANCH 19 24 ATOM 24 C LIG 1 3.821 0.440 -0.520 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.175 0.215 -1.085 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 6.242 0.348 -0.076 0.00 0.00 +0.100 C ATOM 27 C LIG 1 7.645 -0.007 -0.642 0.00 0.00 +0.099 C ATOM 28 N LIG 1 7.837 0.184 -2.096 0.00 0.00 -0.303 NA ATOM 29 C LIG 1 7.583 -1.055 -2.832 0.00 0.00 +0.105 C ATOM 30 C LIG 1 6.963 1.270 -2.573 0.00 0.00 +0.099 C ATOM 31 C LIG 1 5.458 1.140 -2.205 0.00 0.00 +0.100 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -3.243 -0.946 1.640 0.00 0.00 -0.346 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.259 -2.320 1.263 0.00 0.00 +0.185 C BRANCH 33 34 ATOM 34 C LIG 1 -4.107 -3.093 2.247 0.00 0.00 +0.081 C ATOM 35 C LIG 1 -4.860 -4.312 1.738 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -5.618 -3.068 2.100 0.00 0.00 +0.025 C BRANCH 34 37 ATOM 37 C LIG 1 -3.561 -3.172 3.582 0.00 0.00 +0.072 C ATOM 38 N LIG 1 -3.127 -3.267 4.653 0.00 0.00 -0.196 NA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 39 ATOM 39 C LIG 1 -3.398 1.894 2.296 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 C LIG 1 -4.244 2.832 1.458 0.00 0.00 +0.146 A ATOM 41 N LIG 1 -3.615 3.704 0.638 0.00 0.00 -0.237 NA ATOM 42 C LIG 1 -4.404 4.498 -0.119 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -5.777 4.465 -0.084 0.00 0.00 +0.077 A ATOM 44 CL LIG 1 -6.740 5.475 -1.068 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -6.322 3.558 0.793 0.00 0.00 +0.134 A ATOM 46 N LIG 1 -5.588 2.734 1.574 0.00 0.00 -0.237 NA ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12