REMARK Name = BDB029986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 0.664 -2.789 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.699 0.169 -3.355 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.942 -0.081 -1.480 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -1.395 0.128 -2.737 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -2.004 0.431 -3.500 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -1.268 -0.081 -0.452 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -5.375 -0.722 0.006 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.992 -0.516 -0.140 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -3.415 -0.290 -1.401 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.240 -0.269 -2.523 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -3.723 -0.048 -3.744 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.614 -0.472 -2.392 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -6.633 -0.448 -3.781 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.182 -0.698 -1.137 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -8.389 -1.691 3.835 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -7.246 -1.378 3.017 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.231 -1.259 1.654 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -5.925 -0.950 1.334 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -5.162 -0.883 2.479 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -5.983 -1.145 3.471 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.207 2.338 -2.732 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.369 2.634 -3.541 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.078 2.935 -3.036 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.583 2.630 -1.001 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 1.718 1.769 -0.431 0.00 0.00 +0.012 C ATOM 26 C LIG 1 1.571 1.664 1.101 0.00 0.00 +0.007 C ATOM 27 C LIG 1 2.878 1.343 1.835 0.00 0.00 +0.022 C ATOM 28 C LIG 1 3.898 0.585 0.978 0.00 0.00 +0.073 C ATOM 29 C LIG 1 4.223 1.368 -0.307 0.00 0.00 +0.022 C ATOM 30 C LIG 1 3.107 2.310 -0.778 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 3.411 -0.763 0.684 0.00 0.00 -0.307 N ATOM 32 H LIG 1 2.407 -0.906 0.664 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 4.087 -1.888 0.265 0.00 0.00 +0.263 C ATOM 34 O LIG 1 3.416 -2.888 -0.002 0.00 0.00 -0.269 OA BRANCH 33 35 ATOM 35 C LIG 1 5.583 -1.948 0.123 0.00 0.00 +0.125 A ATOM 36 N LIG 1 6.318 -0.828 0.337 0.00 0.00 -0.250 NA ATOM 37 C LIG 1 7.657 -0.929 0.187 0.00 0.00 +0.111 A ATOM 38 C LIG 1 8.309 -2.098 -0.168 0.00 0.00 +0.020 A ATOM 39 C LIG 1 7.544 -3.236 -0.385 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.161 -3.164 -0.239 0.00 0.00 +0.033 A ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8