REMARK Name = BDB030062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.759 0.371 1.013 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.861 1.219 0.447 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.412 -0.364 0.954 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.441 -1.549 1.281 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.639 0.322 0.468 0.00 0.00 +0.075 A ATOM 6 C LIG 1 1.639 1.648 0.039 0.00 0.00 +0.154 A ATOM 7 F LIG 1 0.503 2.365 0.050 0.00 0.00 -0.203 F ATOM 8 C LIG 1 2.818 2.243 -0.408 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 2.820 3.885 -0.933 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.013 1.522 -0.434 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.038 0.187 -0.011 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.844 -0.401 0.440 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.261 -0.600 -0.019 0.00 0.00 +0.089 A ATOM 14 N LIG 1 5.345 -1.854 0.543 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 6.580 -2.254 0.342 0.00 0.00 +0.199 A ATOM 16 N LIG 1 7.300 -1.311 -0.328 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.683 -1.429 -0.711 0.00 0.00 +0.150 C ATOM 18 C LIG 1 6.477 -0.246 -0.568 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -2.051 -0.459 1.148 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 -1.812 -1.454 1.296 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.065 -0.377 -0.244 0.00 0.00 +0.077 S ATOM 22 O LIG 1 -3.013 -1.704 -0.818 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -2.659 0.812 -0.968 0.00 0.00 -0.152 OA BRANCH 21 25 ATOM 24 C LIG 1 -5.798 -0.216 -0.409 0.00 0.00 +0.146 A ATOM 25 C LIG 1 -4.680 -0.095 0.429 0.00 0.00 +0.148 A ATOM 26 C LIG 1 -4.830 0.239 1.784 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -6.104 0.443 2.311 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -7.221 0.318 1.490 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.070 -0.007 0.138 0.00 0.00 +0.047 A BRANCH 24 31 ATOM 30 C LIG 1 -6.690 -0.756 -2.560 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -5.567 -0.512 -1.723 0.00 0.00 -0.493 OA ENDBRANCH 24 31 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6