REMARK Name = BDB007364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.244 -0.499 -1.017 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.002 0.924 -0.424 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -4.161 1.325 0.479 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.750 2.491 -0.015 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.832 3.102 0.588 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.343 2.501 1.740 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.768 1.322 2.245 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -6.265 0.745 3.350 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.693 3.223 2.535 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -4.089 2.909 -1.156 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.306 3.735 -1.698 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.675 0.721 1.616 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -3.026 2.073 -1.472 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.253 2.263 -2.398 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.576 0.859 0.210 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -1.303 -0.648 0.312 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -1.921 -1.123 -0.954 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.949 -2.144 -0.946 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.371 1.747 1.429 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -1.516 1.305 2.751 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -1.839 0.028 2.994 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -1.339 2.176 3.829 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -1.528 1.615 5.446 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -1.012 3.512 3.605 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -0.855 3.973 2.298 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -1.037 3.101 1.222 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 0.166 -1.132 0.337 0.00 0.00 +0.231 C ATOM 28 N LIG 1 1.106 -0.264 0.848 0.00 0.00 -0.314 N ATOM 29 H LIG 1 0.872 0.706 1.007 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 0.465 -2.273 -0.031 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.515 -0.607 0.869 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 3.187 -0.253 -0.458 0.00 0.00 +0.022 C BRANCH 32 33 ATOM 33 C LIG 1 4.645 -0.714 -0.524 0.00 0.00 -0.008 C ATOM 34 C LIG 1 5.561 -0.063 0.515 0.00 0.00 +0.024 C ATOM 35 C LIG 1 6.965 -0.312 -0.031 0.00 0.00 +0.076 C ATOM 36 C LIG 1 6.806 -0.177 -1.549 0.00 0.00 +0.020 C ATOM 37 C LIG 1 5.315 -0.361 -1.855 0.00 0.00 +0.005 C BRANCH 35 38 ATOM 38 N LIG 1 7.415 -1.678 0.284 0.00 0.00 -0.192 NA ATOM 39 H LIG 1 6.826 -2.458 -0.011 0.00 0.00 +0.148 HD BRANCH 38 40 ATOM 40 S LIG 1 8.194 -1.977 1.738 0.00 0.00 +0.027 S ATOM 41 O LIG 1 7.766 -0.992 2.707 0.00 0.00 -0.158 OA ATOM 42 O LIG 1 8.045 -3.396 1.979 0.00 0.00 -0.158 OA ATOM 43 C LIG 1 9.889 -1.663 1.300 0.00 0.00 +0.214 C ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 44 ATOM 44 C LIG 1 -3.867 -0.536 -2.428 0.00 0.00 +0.026 C BRANCH 44 46 ATOM 45 C LIG 1 -5.038 -1.624 -4.355 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.489 -1.874 -2.932 0.00 0.00 -0.036 C ATOM 47 C LIG 1 -5.662 -2.307 -2.033 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -3.468 -3.019 -3.011 0.00 0.00 +0.010 C ENDBRANCH 44 46 ENDBRANCH 1 44 TORSDOF 9