REMARK Name = BDB050996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.246 0.352 1.034 0.00 0.00 +0.035 A ATOM 2 C LIG 1 5.514 -0.940 0.559 0.00 0.00 +0.027 A ATOM 3 C LIG 1 4.467 -1.710 0.073 0.00 0.00 -0.038 A ATOM 4 C LIG 1 4.521 -3.119 -0.427 0.00 0.00 +0.040 C ATOM 5 C LIG 1 3.180 -3.242 -1.171 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.218 -2.264 -0.480 0.00 0.00 +0.216 C ATOM 7 C LIG 1 1.130 -1.765 -1.392 0.00 0.00 +0.273 C ATOM 8 O LIG 1 1.262 -1.197 -2.465 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -0.042 -2.085 -0.790 0.00 0.00 -0.195 N ATOM 10 C LIG 1 0.179 -2.726 0.378 0.00 0.00 +0.411 C ATOM 11 O LIG 1 -0.676 -3.135 1.147 0.00 0.00 -0.226 OA ATOM 12 O LIG 1 1.515 -2.905 0.584 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 3.156 -1.222 0.058 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.874 0.049 0.532 0.00 0.00 +0.010 A ATOM 15 C LIG 1 3.928 0.837 1.012 0.00 0.00 +0.024 A ENDROOT BRANCH 1 20 ATOM 16 C LIG 1 7.811 4.070 2.958 0.00 0.00 +0.129 C ATOM 17 N LIG 1 7.614 2.780 2.343 0.00 0.00 -0.302 N ATOM 18 H LIG 1 8.261 2.539 1.608 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 6.323 2.321 2.141 0.00 0.00 +0.304 C ATOM 20 N LIG 1 6.345 1.103 1.498 0.00 0.00 -0.269 N ATOM 21 H LIG 1 7.240 0.639 1.499 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 5.339 2.943 2.514 0.00 0.00 -0.253 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 -1.346 -1.669 -1.259 0.00 0.00 +0.215 C BRANCH 23 24 ATOM 24 C LIG 1 -1.644 -0.264 -0.723 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -2.831 0.373 -1.080 0.00 0.00 -0.284 N ATOM 26 O LIG 1 -0.845 0.271 0.055 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.788 -0.024 -2.159 0.00 0.00 +0.183 C BRANCH 27 28 ATOM 28 C LIG 1 -3.308 0.284 -3.598 0.00 0.00 +0.408 C ATOM 29 F LIG 1 -4.300 0.074 -4.494 0.00 0.00 -0.169 F ATOM 30 F LIG 1 -2.262 -0.486 -3.963 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -2.930 1.578 -3.718 0.00 0.00 -0.169 F ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 -4.288 -1.447 -2.000 0.00 0.00 +0.018 C ATOM 33 C LIG 1 -5.773 -1.726 -1.918 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -4.910 -1.923 -0.707 0.00 0.00 +0.006 C ENDBRANCH 27 32 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -3.061 1.706 -0.502 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 C LIG 1 -4.133 1.677 0.562 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -5.395 2.245 0.331 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.383 2.197 1.315 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.120 1.585 2.540 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.869 1.022 2.783 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.880 1.069 1.800 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 8