REMARK Name = BDB016653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.208 -0.293 0.584 0.00 0.00 +0.060 A ATOM 2 C LIG 1 5.271 0.720 0.274 0.00 0.00 +0.030 A ATOM 3 C LIG 1 3.984 0.204 0.172 0.00 0.00 +0.064 A ATOM 4 C LIG 1 3.577 -1.167 0.345 0.00 0.00 +0.097 A ATOM 5 N LIG 1 2.251 -1.266 0.162 0.00 0.00 -0.168 NA ATOM 6 N LIG 1 1.841 -0.009 -0.124 0.00 0.00 -0.227 N ATOM 7 C LIG 1 0.467 0.263 -0.511 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -0.557 -0.832 -0.119 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.887 -0.050 -0.080 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -3.014 -0.762 0.632 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.087 -0.926 -0.248 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.261 -1.548 0.118 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.347 -2.018 1.429 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.281 -1.860 2.333 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.787 -2.805 1.952 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.783 -0.380 -1.486 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.390 -0.374 -2.293 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.101 -1.223 1.936 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.479 1.214 0.566 0.00 0.00 -0.279 NA ATOM 20 C LIG 1 -2.500 0.160 -1.505 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -1.976 0.692 -2.472 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.144 1.586 0.061 0.00 0.00 +0.086 C ATOM 23 C LIG 1 0.673 2.249 1.180 0.00 0.00 +0.062 C ATOM 24 C LIG 1 1.957 2.913 0.670 0.00 0.00 +0.232 C ATOM 25 O LIG 1 2.635 2.206 -0.369 0.00 0.00 -0.476 OA ATOM 26 C LIG 1 4.520 -2.160 0.653 0.00 0.00 +0.031 A ATOM 27 C LIG 1 2.853 0.921 -0.104 0.00 0.00 +0.221 A ATOM 28 C LIG 1 5.845 -1.674 0.766 0.00 0.00 +0.017 A ENDROOT BRANCH 8 29 ATOM 29 C LIG 1 -0.571 -2.112 -0.945 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.807 -3.337 -0.297 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -1.014 -3.347 1.030 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.839 -4.540 -1.003 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -1.142 -6.028 -0.190 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.632 -4.545 -2.380 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.395 -3.342 -3.043 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.365 -2.137 -2.333 0.00 0.00 +0.007 A ENDBRANCH 8 29 BRANCH 1 38 ATOM 37 O LIG 1 8.036 1.280 0.613 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 7.625 0.139 0.722 0.00 0.00 +0.337 C BRANCH 38 39 ATOM 39 O LIG 1 8.462 -0.878 0.990 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.341 -0.448 1.049 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 19 41 ATOM 41 C LIG 1 -2.462 2.274 0.752 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.644 3.230 -0.388 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.859 4.518 -0.470 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.323 4.556 -0.138 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 19 41 TORSDOF 5