REMARK Name = BDB023644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.451 0.323 -0.708 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.427 1.249 -0.964 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.109 0.821 -0.877 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.104 1.623 -0.985 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.167 0.783 -0.723 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.772 -0.625 -0.566 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.123 2.816 -1.221 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.263 -0.476 -0.551 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.733 -1.377 -0.242 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.443 -2.622 0.154 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.075 -0.989 -0.322 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.211 -1.476 -1.789 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.851 -2.833 -1.900 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.229 -3.608 -3.002 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.973 -3.037 -4.027 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.440 -3.987 -5.381 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.336 -1.698 -3.959 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.954 -0.924 -2.857 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.943 0.724 -0.757 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 20 C LIG 1 5.674 1.931 -2.307 0.00 0.00 +0.007 C ATOM 21 C LIG 1 4.217 1.750 -1.892 0.00 0.00 +0.037 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 O LIG 1 4.674 -0.479 -1.042 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.503 -0.700 -1.973 0.00 0.00 +0.211 HD ENDBRANCH 19 22 BRANCH 19 24 ATOM 24 C LIG 1 4.320 1.259 0.672 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 5.696 1.756 0.910 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 6.674 0.663 0.903 0.00 0.00 +0.104 C ATOM 27 C LIG 1 5.758 2.454 2.197 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 6 28 ATOM 28 O LIG 1 -2.147 -1.084 0.730 0.00 0.00 -0.342 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.350 -1.818 0.897 0.00 0.00 +0.149 C ATOM 30 C LIG 1 -4.082 -1.378 2.166 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -4.776 -2.520 2.692 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 -4.331 -3.676 1.977 0.00 0.00 +0.162 C ATOM 33 C LIG 1 -3.078 -3.271 1.236 0.00 0.00 +0.062 C ENDBRANCH 28 29 ENDBRANCH 6 28 BRANCH 5 34 ATOM 34 C LIG 1 -3.453 1.333 -0.325 0.00 0.00 +0.187 C BRANCH 34 35 ATOM 35 C LIG 1 -3.534 1.834 1.108 0.00 0.00 +0.146 A ATOM 36 N LIG 1 -4.760 2.187 1.556 0.00 0.00 -0.237 NA ATOM 37 C LIG 1 -4.836 2.622 2.836 0.00 0.00 +0.134 A ATOM 38 C LIG 1 -3.752 2.714 3.677 0.00 0.00 +0.077 A ATOM 39 CL LIG 1 -3.889 3.276 5.285 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 -2.552 2.327 3.132 0.00 0.00 +0.134 A ATOM 41 N LIG 1 -2.415 1.881 1.864 0.00 0.00 -0.237 NA ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10