REMARK Name = BDB030015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.636 -0.560 2.085 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.670 0.471 2.018 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 3.057 -1.132 1.999 0.00 0.00 -0.228 N ATOM 4 H LIG 1 3.109 -2.116 1.721 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 4.042 -0.235 1.625 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.846 0.979 1.640 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 5.354 -0.782 1.191 0.00 0.00 +0.075 A ATOM 8 C LIG 1 5.619 -2.150 1.134 0.00 0.00 +0.154 A ATOM 9 F LIG 1 4.669 -3.039 1.470 0.00 0.00 -0.203 F ATOM 10 C LIG 1 6.869 -2.607 0.723 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 7.199 -4.297 0.653 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 7.867 -1.701 0.364 0.00 0.00 +0.033 A ATOM 13 C LIG 1 7.625 -0.321 0.411 0.00 0.00 +0.004 A ATOM 14 C LIG 1 6.363 0.127 0.827 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 8.686 0.599 0.029 0.00 0.00 +0.089 A ATOM 16 N LIG 1 9.945 0.175 -0.336 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 10.622 1.267 -0.612 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.854 2.380 -0.441 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.279 3.739 -0.655 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.614 1.975 -0.032 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.589 -1.161 0.867 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.536 -0.141 -0.156 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.031 -2.510 0.577 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.950 -1.204 1.779 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -3.706 -1.109 -1.022 0.00 0.00 +0.079 C ATOM 26 C LIG 1 -2.713 -0.563 0.027 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.191 -1.647 0.990 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -2.034 -2.988 0.267 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.371 -3.509 -0.271 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -4.389 -2.405 -0.567 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -4.532 0.361 -2.855 0.00 0.00 +0.135 C ATOM 32 N LIG 1 -4.661 -0.088 -1.476 0.00 0.00 -0.267 N ATOM 33 C LIG 1 -5.597 0.445 -0.599 0.00 0.00 +0.403 C ATOM 34 O LIG 1 -5.694 0.114 0.577 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.389 1.376 -1.190 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.433 2.057 -0.448 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -6.850 2.894 0.696 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.501 1.074 0.044 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.077 3.006 -1.470 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9