REMARK Name = BDB030190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.532 -0.327 1.309 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.620 -1.091 1.252 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.768 -1.762 0.492 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.581 0.706 1.975 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.057 -0.434 -0.086 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.906 -0.053 0.625 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.713 -0.789 0.531 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.679 -1.918 -0.285 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -0.553 -2.640 -0.399 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -2.815 -2.307 -0.994 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -2.777 -3.706 -2.000 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -3.999 -1.573 -0.898 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -8.611 1.469 -0.646 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -7.269 1.194 -0.201 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -6.433 0.227 -0.686 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -5.270 0.358 0.044 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -5.397 1.383 0.955 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -6.607 1.865 0.784 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 1.897 -0.404 1.761 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.652 0.509 2.184 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 3.066 -0.143 0.524 0.00 0.00 +0.050 S ATOM 22 O LIG 1 2.905 1.236 0.120 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 2.891 -1.232 -0.418 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 4.575 -0.362 1.471 0.00 0.00 +0.245 C BRANCH 24 25 ATOM 25 C LIG 1 5.784 -0.173 0.630 0.00 0.00 +0.104 A ATOM 26 C LIG 1 6.400 -1.089 -0.258 0.00 0.00 +0.083 A ATOM 27 CL LIG 1 5.919 -2.675 -0.599 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 7.484 -0.422 -0.772 0.00 0.00 +0.128 A ATOM 29 N LIG 1 7.480 0.806 -0.184 0.00 0.00 -0.273 N ATOM 30 C LIG 1 8.417 1.880 -0.408 0.00 0.00 +0.172 C ATOM 31 N LIG 1 6.481 0.973 0.703 0.00 0.00 -0.173 NA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6