REMARK Name = BDB030003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.345 -0.374 -0.943 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.196 -1.129 -0.781 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.093 -1.771 0.009 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.354 0.628 -1.655 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.949 -0.442 0.234 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.757 -0.086 -0.421 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.569 -0.807 -0.219 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.582 -1.896 0.651 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.460 -2.603 0.871 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.758 -2.261 1.306 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.775 -3.610 2.378 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.936 -1.541 1.101 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 9.545 1.438 0.402 0.00 0.00 +0.150 C ATOM 14 N LIG 1 8.172 1.160 0.065 0.00 0.00 -0.339 N ATOM 15 C LIG 1 7.366 0.219 0.643 0.00 0.00 +0.115 A ATOM 16 C LIG 1 6.156 0.333 -0.010 0.00 0.00 +0.089 A ATOM 17 N LIG 1 6.225 1.323 -0.964 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 7.447 1.800 -0.896 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.105 -0.465 -1.251 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.881 0.412 -1.753 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.193 -0.123 0.023 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.044 1.282 0.327 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.999 -1.149 1.027 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.754 -0.400 -0.815 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -4.965 -0.276 0.126 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -5.354 1.192 0.416 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -6.517 1.667 -0.449 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -7.765 0.823 -0.219 0.00 0.00 +0.249 C ATOM 29 F LIG 1 -8.524 0.864 -1.345 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -8.517 1.376 0.767 0.00 0.00 -0.206 F ATOM 31 C LIG 1 -7.475 -0.628 0.145 0.00 0.00 +0.076 C ATOM 32 C LIG 1 -6.149 -1.083 -0.452 0.00 0.00 +0.011 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6