REMARK Name = BDB030020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.940 0.905 -0.175 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -0.293 0.847 0.451 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.461 0.188 1.217 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.064 1.397 -1.296 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.524 -0.090 0.563 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.376 0.426 -0.063 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.112 0.341 0.545 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.005 -0.267 1.795 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.811 -0.368 2.401 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.137 -0.780 2.427 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.007 -1.528 3.974 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.391 -0.694 1.818 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 9.306 -0.516 -0.713 0.00 0.00 +0.150 C ATOM 14 N LIG 1 7.911 -0.164 -0.666 0.00 0.00 -0.339 N ATOM 15 C LIG 1 7.003 -0.558 0.278 0.00 0.00 +0.115 A ATOM 16 C LIG 1 5.811 0.024 -0.105 0.00 0.00 +0.089 A ATOM 17 N LIG 1 5.992 0.756 -1.257 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 7.261 0.625 -1.568 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.508 1.095 -0.457 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.183 1.398 -1.391 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.510 -0.289 -0.638 0.00 0.00 +0.047 S ATOM 22 O LIG 1 -2.372 -1.046 0.589 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.188 -0.845 -1.933 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.107 0.509 -0.708 0.00 0.00 +0.218 C BRANCH 24 25 ATOM 25 C LIG 1 -5.209 -0.496 -1.040 0.00 0.00 +0.141 C ATOM 26 O LIG 1 -5.491 -1.396 0.032 0.00 0.00 -0.375 OA ATOM 27 C LIG 1 -6.021 -0.811 1.220 0.00 0.00 +0.160 C ATOM 28 C LIG 1 -7.016 0.313 0.951 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.609 0.189 -0.440 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.510 0.191 -1.500 0.00 0.00 +0.033 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6