REMARK Name = BDB030196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.248 -0.267 -0.361 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.317 -1.133 -0.517 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -1.216 -2.135 -0.335 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.419 0.945 -0.246 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.535 -0.466 -0.201 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.217 0.021 -0.239 0.00 0.00 +0.026 A ATOM 7 C LIG 1 1.119 -0.850 -0.328 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.351 -2.223 -0.379 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.323 -3.084 -0.458 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.654 -2.719 -0.344 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 2.942 -4.417 -0.411 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.743 -1.849 -0.256 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 8.020 1.618 0.277 0.00 0.00 +0.150 C ATOM 14 N LIG 1 6.609 1.391 0.098 0.00 0.00 -0.339 N ATOM 15 C LIG 1 5.975 0.180 0.081 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.641 0.476 -0.112 0.00 0.00 +0.089 A ATOM 17 N LIG 1 4.469 1.839 -0.209 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 5.668 2.360 -0.080 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -2.698 -0.549 -0.197 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -2.622 0.476 -0.061 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.424 -1.241 1.190 0.00 0.00 +0.050 S ATOM 22 O LIG 1 -3.120 -2.659 1.144 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -3.029 -0.435 2.325 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -5.184 -1.015 0.855 0.00 0.00 +0.241 C BRANCH 24 25 ATOM 25 C LIG 1 -5.478 0.398 0.480 0.00 0.00 +0.061 A ATOM 26 N LIG 1 -5.720 0.822 -0.804 0.00 0.00 -0.270 N ATOM 27 C LIG 1 -5.765 0.028 -2.011 0.00 0.00 +0.172 C ATOM 28 N LIG 1 -5.956 2.143 -0.887 0.00 0.00 -0.180 NA ATOM 29 C LIG 1 -5.860 2.573 0.371 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -5.571 1.531 1.266 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6