REMARK Name = BDB030731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.893 -0.285 0.179 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.678 1.094 -0.059 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.410 1.562 -0.415 0.00 0.00 +0.056 A ATOM 4 C LIG 1 0.669 0.666 -0.537 0.00 0.00 +0.104 A ATOM 5 C LIG 1 0.448 -0.692 -0.297 0.00 0.00 +0.151 A ATOM 6 F LIG 1 1.430 -1.598 -0.395 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -0.815 -1.166 0.056 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.954 -3.519 3.035 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.844 -2.895 1.637 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.150 -2.959 0.927 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.474 -4.320 0.494 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.219 -2.016 -0.222 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.246 -0.929 0.119 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.860 -1.391 -0.636 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.200 -0.719 0.505 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.315 -1.439 1.796 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 1.948 1.160 -0.898 0.00 0.00 -0.216 N ATOM 18 N LIG 1 2.155 2.479 -1.120 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 3.424 2.665 -1.451 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.060 1.452 -1.433 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.137 0.486 -1.080 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.476 1.308 -1.758 0.00 0.00 +0.266 C ATOM 23 N LIG 1 6.003 0.040 -1.565 0.00 0.00 -0.307 N ATOM 24 H LIG 1 5.459 -0.632 -1.043 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.161 2.243 -2.163 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.429 -0.225 -1.730 0.00 0.00 +0.076 C ATOM 27 C LIG 1 8.236 0.228 -0.503 0.00 0.00 +0.037 C ATOM 28 C LIG 1 8.439 -0.918 0.485 0.00 0.00 +0.086 C ATOM 29 N LIG 1 9.103 -2.093 -0.094 0.00 0.00 -0.305 NA ATOM 30 C LIG 1 10.488 -2.218 0.354 0.00 0.00 +0.104 C ATOM 31 C LIG 1 9.020 -2.171 -1.558 0.00 0.00 +0.086 C ATOM 32 C LIG 1 7.657 -1.707 -2.057 0.00 0.00 +0.037 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 33 ATOM 33 N LIG 1 -2.814 1.914 0.107 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.621 1.378 0.428 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.932 3.269 -0.082 0.00 0.00 +0.251 C ATOM 36 O LIG 1 -2.060 4.025 -0.491 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.274 3.841 0.169 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.138 3.490 1.205 0.00 0.00 +0.057 A ATOM 39 CL LIG 1 -4.732 2.340 2.428 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -6.388 4.106 1.314 0.00 0.00 +0.053 A ATOM 41 C LIG 1 -6.758 5.072 0.380 0.00 0.00 +0.145 A ATOM 42 N LIG 1 -5.917 5.441 -0.625 0.00 0.00 -0.250 NA ATOM 43 C LIG 1 -4.706 4.833 -0.701 0.00 0.00 +0.125 A BRANCH 41 44 ATOM 44 C LIG 1 -8.117 5.751 0.518 0.00 0.00 +0.434 C ATOM 45 F LIG 1 -8.122 6.705 1.492 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -8.555 6.364 -0.617 0.00 0.00 -0.164 F ATOM 47 F LIG 1 -9.102 4.871 0.865 0.00 0.00 -0.164 F ENDBRANCH 41 44 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 7