REMARK Name = BDB029985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.303 0.733 1.275 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.261 1.644 1.274 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.140 2.306 0.503 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.271 -0.271 1.984 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.680 0.314 -0.398 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.554 0.119 0.421 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.462 1.001 0.383 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.504 2.089 -0.487 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.473 2.947 -0.552 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.616 2.294 -1.304 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.670 3.641 -2.378 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.699 1.415 -1.263 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 8.901 -2.182 -1.195 0.00 0.00 +0.150 C ATOM 14 N LIG 1 7.641 -1.722 -0.671 0.00 0.00 -0.339 N ATOM 15 C LIG 1 6.903 -0.668 -1.135 0.00 0.00 +0.115 A ATOM 16 C LIG 1 5.788 -0.625 -0.322 0.00 0.00 +0.089 A ATOM 17 N LIG 1 5.849 -1.632 0.616 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 6.972 -2.271 0.381 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.042 1.161 1.925 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.874 0.260 2.403 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.330 0.978 0.814 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.408 -0.433 0.511 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.139 1.976 -0.218 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.706 1.439 1.848 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -4.996 1.758 1.095 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 -5.725 0.649 0.310 0.00 0.00 -0.005 C ATOM 27 C LIG 1 -5.242 0.482 -1.134 0.00 0.00 +0.031 C ATOM 28 C LIG 1 -6.149 -0.484 -1.903 0.00 0.00 +0.160 C ATOM 29 O LIG 1 -6.859 -1.390 -1.056 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 -6.060 -1.853 0.027 0.00 0.00 +0.160 C ATOM 31 C LIG 1 -5.796 -0.715 1.013 0.00 0.00 +0.031 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 7