REMARK Name = BDB023451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.688 -1.391 -0.194 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.895 -0.023 0.290 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.516 0.503 0.355 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.417 -0.504 0.034 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.789 -0.319 0.047 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.286 0.947 0.402 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.372 1.973 0.734 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.994 1.745 0.711 0.00 0.00 +0.132 A ATOM 9 F LIG 1 0.154 2.739 1.021 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.654 -1.716 -0.276 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.161 -2.786 -0.549 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.518 0.014 1.702 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.130 -0.899 2.706 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.673 -0.829 3.993 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.604 0.159 4.300 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.263 0.249 5.886 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.995 1.080 3.334 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.453 1.011 2.048 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 1 19 ATOM 19 C LIG 1 -1.766 -2.370 -0.302 0.00 0.00 +0.148 C BRANCH 19 21 ATOM 20 C LIG 1 -3.719 -2.589 -1.994 0.00 0.00 +0.094 A ATOM 21 C LIG 1 -2.336 -2.531 -1.700 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -1.440 -2.724 -2.773 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -1.888 -2.916 -4.083 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.251 -2.938 -4.348 0.00 0.00 +0.043 A ATOM 25 CL LIG 1 -3.803 -3.163 -5.961 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -4.168 -2.786 -3.314 0.00 0.00 +0.047 A BRANCH 20 28 ATOM 27 C LIG 1 -5.145 -0.818 -0.329 0.00 0.00 +0.200 C ATOM 28 S LIG 1 -4.987 -2.535 -0.732 0.00 0.00 -0.006 S ATOM 29 O LIG 1 -4.482 -3.252 0.423 0.00 0.00 -0.170 OA ATOM 30 O LIG 1 -6.236 -2.953 -1.343 0.00 0.00 -0.170 OA ENDBRANCH 20 28 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 2 31 ATOM 31 O LIG 1 -1.774 0.637 -0.621 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.222 1.103 -1.845 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -2.305 1.842 -2.610 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -2.956 3.035 -1.919 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -2.020 3.271 -3.058 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -3.093 0.980 -3.568 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -4.474 0.970 -3.232 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -4.840 1.813 -3.554 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 BRANCH 6 39 ATOM 39 C LIG 1 4.777 1.225 0.467 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 5.378 1.001 1.872 0.00 0.00 +0.026 C ATOM 41 C LIG 1 5.391 -0.474 2.311 0.00 0.00 +0.034 C ATOM 42 C LIG 1 6.089 -0.632 3.657 0.00 0.00 +0.160 C ATOM 43 O LIG 1 7.415 -0.111 3.610 0.00 0.00 -0.380 OA ATOM 44 C LIG 1 7.437 1.282 3.305 0.00 0.00 +0.160 C ATOM 45 C LIG 1 6.818 1.546 1.939 0.00 0.00 +0.034 C ENDBRANCH 39 40 BRANCH 39 46 ATOM 46 O LIG 1 5.475 0.454 -0.505 0.00 0.00 -0.387 OA ATOM 47 H LIG 1 5.020 0.576 -1.357 0.00 0.00 +0.210 HD ENDBRANCH 39 46 ENDBRANCH 6 39 TORSDOF 12