REMARK Name = BDB023450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.259 1.059 0.286 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.656 0.180 -0.630 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.271 0.098 -0.665 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.560 -0.790 -1.472 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.878 -0.604 -1.073 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -2.020 0.585 -0.196 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.133 -1.536 -2.335 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.567 0.869 0.127 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.013 1.701 1.060 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.738 2.428 1.897 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.405 1.798 1.144 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.885 0.267 1.038 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.181 0.796 1.198 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.983 0.442 2.289 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.504 -0.456 3.238 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.503 -0.934 4.551 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.226 -0.988 3.120 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.424 -0.624 2.034 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.785 1.216 0.360 0.00 0.00 +0.091 C ATOM 20 C LIG 1 4.398 1.344 -1.041 0.00 0.00 +0.047 C BRANCH 19 25 ATOM 21 C LIG 1 7.712 -2.700 1.100 0.00 0.00 +0.104 C ATOM 22 N LIG 1 6.601 -1.897 0.580 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 6.885 -0.449 0.602 0.00 0.00 +0.084 C ATOM 24 C LIG 1 5.964 0.360 1.512 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.457 0.108 1.243 0.00 0.00 +0.027 C ATOM 26 C LIG 1 4.219 -1.342 0.753 0.00 0.00 +0.022 C ATOM 27 C LIG 1 5.335 -2.279 1.210 0.00 0.00 +0.084 C ENDBRANCH 19 25 BRANCH 19 28 ATOM 28 O LIG 1 4.047 2.498 0.970 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 4.157 2.357 1.930 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.607 1.575 -1.056 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.519 2.942 -0.666 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -1.532 3.708 -1.534 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -1.932 3.915 -2.989 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -0.777 3.014 -2.665 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -0.890 4.876 -0.807 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 0.032 5.563 -1.642 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 0.631 6.063 -1.057 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.931 -1.119 -1.919 0.00 0.00 +0.148 C BRANCH 38 39 ATOM 39 C LIG 1 -4.125 -1.703 -1.205 0.00 0.00 -0.005 A ATOM 40 C LIG 1 -4.111 -2.852 -0.384 0.00 0.00 +0.094 A ATOM 41 C LIG 1 -5.284 -3.245 0.290 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -6.472 -2.539 0.117 0.00 0.00 +0.043 A ATOM 43 CL LIG 1 -7.895 -3.029 0.952 0.00 0.00 -0.083 Cl ATOM 44 C LIG 1 -6.518 -1.440 -0.731 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -5.355 -1.029 -1.385 0.00 0.00 +0.008 A BRANCH 40 46 ATOM 46 S LIG 1 -2.671 -3.901 -0.129 0.00 0.00 -0.006 S ATOM 47 O LIG 1 -1.571 -3.086 0.341 0.00 0.00 -0.170 OA ATOM 48 O LIG 1 -3.120 -5.027 0.673 0.00 0.00 -0.170 OA ATOM 49 C LIG 1 -2.270 -4.574 -1.719 0.00 0.00 +0.200 C ENDBRANCH 40 46 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12