REMARK Name = BDB004854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.363 -1.512 1.528 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.547 -0.335 2.060 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.586 0.096 1.345 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.365 1.175 1.785 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.002 1.833 2.958 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.126 1.427 3.676 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.897 0.353 3.231 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.488 1.517 1.001 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.614 0.964 0.164 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.368 2.563 1.207 0.00 0.00 +0.248 C ATOM 11 O LIG 1 3.300 3.425 2.075 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.492 2.639 0.228 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.103 1.492 -0.288 0.00 0.00 +0.016 A ATOM 14 C LIG 1 6.162 1.618 -1.193 0.00 0.00 +0.047 A ATOM 15 C LIG 1 6.631 2.877 -1.583 0.00 0.00 +0.130 A ATOM 16 C LIG 1 6.026 4.020 -1.057 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.965 3.900 -0.150 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 O LIG 1 7.678 2.841 -2.461 0.00 0.00 -0.406 OA BRANCH 18 19 ATOM 19 C LIG 1 8.222 4.080 -2.892 0.00 0.00 +0.575 C ATOM 20 F LIG 1 8.695 4.794 -1.849 0.00 0.00 -0.133 F ATOM 21 F LIG 1 7.300 4.806 -3.558 0.00 0.00 -0.133 F ATOM 22 F LIG 1 9.251 3.832 -3.732 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -2.656 -1.024 1.021 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -3.017 -0.277 1.609 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.713 -0.592 -0.323 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -3.946 -0.144 -0.845 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -3.940 0.299 -2.182 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.160 0.758 -2.720 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -6.347 0.754 -1.964 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -6.346 0.303 -0.654 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -2.804 0.265 -2.912 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -1.702 -0.216 -2.326 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -5.153 -0.141 -0.100 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -1.602 -0.646 -1.071 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -5.291 1.264 -4.121 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -6.389 1.403 -4.655 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -4.151 1.575 -4.807 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -3.254 1.240 -4.463 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -4.246 1.778 -5.792 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 -1.636 -2.552 2.639 0.00 0.00 +0.042 C BRANCH 40 41 ATOM 41 C LIG 1 -2.058 -3.920 2.081 0.00 0.00 +0.086 C BRANCH 41 43 ATOM 42 C LIG 1 -1.567 -5.711 0.545 0.00 0.00 +0.104 C ATOM 43 N LIG 1 -0.995 -4.613 1.329 0.00 0.00 -0.308 NA ATOM 44 C LIG 1 0.053 -5.133 2.210 0.00 0.00 +0.104 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 11