REMARK Name = BDB023445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.806 0.092 1.549 0.00 0.00 -0.011 A ATOM 2 C LIG 1 3.251 -0.735 0.556 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.911 -0.583 0.234 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.111 -1.361 -0.710 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.185 -0.900 -0.616 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.318 0.271 0.272 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.550 -2.259 -1.401 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.082 0.353 0.837 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.607 1.149 1.831 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.838 2.039 2.469 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.955 1.029 2.183 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.419 0.005 1.313 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.724 0.499 1.132 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.750 0.201 2.033 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.490 -0.608 3.133 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.755 -0.995 4.231 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.213 -1.119 3.339 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.188 -0.821 2.434 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 5.284 -0.034 1.940 0.00 0.00 +0.111 C ATOM 20 C LIG 1 5.553 -1.411 2.566 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 5.579 0.954 2.945 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 6.458 0.749 3.308 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 6.222 0.248 0.734 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 7.083 -0.562 -1.309 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.290 -0.859 -0.167 0.00 0.00 -0.380 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -0.601 1.355 -0.618 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.502 2.676 -0.102 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -1.009 3.643 -1.158 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -0.332 5.004 -1.243 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -0.073 3.974 -2.306 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -2.483 3.485 -1.472 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -2.978 4.560 -2.263 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -3.021 5.336 -1.682 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -1.240 -1.337 -1.524 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 -2.213 -2.322 -0.896 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -3.608 -2.285 -1.126 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -4.465 -3.171 -0.458 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -3.937 -4.131 0.401 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -4.995 -5.214 1.219 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -2.566 -4.235 0.587 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -1.712 -3.343 -0.063 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 -4.298 -1.143 -2.313 0.00 0.00 -0.006 S ATOM 43 O LIG 1 -4.499 0.108 -1.610 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 -3.460 -1.221 -3.495 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 -5.887 -1.758 -2.793 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 13