REMARK Name = BDB030014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.934 0.317 -0.431 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.060 0.294 -1.393 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.018 -0.316 -2.212 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.722 0.751 0.701 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.575 -0.660 -0.105 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.287 -0.182 0.176 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -2.274 -0.211 -0.798 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -2.559 -0.728 -2.061 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -1.605 -0.774 -3.006 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -3.836 -1.205 -2.353 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -4.191 -1.840 -3.914 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -4.838 -1.171 -1.384 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -7.212 -0.132 4.068 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -6.804 -0.410 2.715 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -5.547 -0.245 2.203 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -5.642 -0.640 0.884 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -6.930 -1.039 0.601 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -7.603 -0.889 1.719 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 1.489 0.506 -0.876 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.457 0.822 0.108 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 2.467 -0.886 -0.994 0.00 0.00 +0.045 S ATOM 22 O LIG 1 2.534 -1.475 0.323 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.984 -1.643 -2.131 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 4.057 -0.183 -1.415 0.00 0.00 +0.192 C BRANCH 24 25 ATOM 25 C LIG 1 4.565 0.906 -0.462 0.00 0.00 +0.037 C ATOM 26 C LIG 1 4.816 0.367 0.956 0.00 0.00 +0.165 C ATOM 27 O LIG 1 5.750 1.204 1.632 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 7.072 1.085 1.103 0.00 0.00 +0.160 C ATOM 29 C LIG 1 7.093 0.970 -0.420 0.00 0.00 +0.028 C ATOM 30 C LIG 1 5.835 1.575 -1.028 0.00 0.00 +0.009 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6