REMARK Name = BDB029995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.796 1.674 -1.891 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.557 0.430 -2.586 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 1.625 2.711 -2.470 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.488 1.280 -0.383 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.271 0.297 -0.146 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 3.766 0.387 -0.038 0.00 0.00 +0.262 C ATOM 7 N LIG 1 3.001 1.505 -0.318 0.00 0.00 -0.228 N ATOM 8 H LIG 1 3.356 2.260 -0.912 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 3.252 -0.653 0.371 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 7.432 -0.585 -0.035 0.00 0.00 +0.004 A ATOM 11 C LIG 1 6.036 -0.609 0.134 0.00 0.00 +0.026 A ATOM 12 C LIG 1 5.235 0.479 -0.249 0.00 0.00 +0.075 A ATOM 13 C LIG 1 5.845 1.601 -0.809 0.00 0.00 +0.154 A ATOM 14 F LIG 1 5.106 2.656 -1.189 0.00 0.00 -0.203 F ATOM 15 C LIG 1 7.228 1.637 -0.982 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 7.983 3.025 -1.669 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 8.021 0.553 -0.598 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 11.115 -3.813 0.790 0.00 0.00 +0.150 C ATOM 19 N LIG 1 9.835 -3.153 0.752 0.00 0.00 -0.339 N ATOM 20 C LIG 1 9.568 -1.941 0.175 0.00 0.00 +0.115 A ATOM 21 C LIG 1 8.220 -1.732 0.387 0.00 0.00 +0.089 A ATOM 22 N LIG 1 7.681 -2.794 1.078 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 8.674 -3.629 1.282 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -0.761 2.404 -1.386 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.661 1.496 -0.529 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -2.244 0.328 -1.351 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.577 -0.157 -0.792 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -4.650 0.942 -0.845 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -4.058 2.352 -0.668 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -2.772 2.327 0.152 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -5.682 0.670 0.149 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -5.422 0.198 1.005 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -6.959 1.181 0.035 0.00 0.00 +0.218 C ATOM 34 O LIG 1 -7.332 1.866 -0.913 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.884 0.808 1.181 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 -8.599 -0.498 0.946 0.00 0.00 -0.036 A ATOM 37 C LIG 1 -9.544 -0.613 -0.079 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -10.178 -1.831 -0.266 0.00 0.00 +0.111 A ATOM 39 N LIG 1 -9.941 -2.925 0.489 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 -9.025 -2.794 1.473 0.00 0.00 +0.111 A ATOM 41 C LIG 1 -8.338 -1.619 1.738 0.00 0.00 +0.024 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9