REMARK Name = BDB023774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.056 -0.146 -0.644 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -3.837 -1.271 0.201 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.797 -2.008 -0.338 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -2.243 -3.156 0.135 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -2.859 -3.591 1.192 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.514 -4.837 1.952 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -3.775 -5.074 2.779 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -4.343 -3.682 3.000 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -3.937 -2.966 1.821 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -2.389 -1.383 -1.485 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -4.470 -1.755 1.417 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -5.359 -1.159 2.018 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -3.137 -0.246 -1.675 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 -6.747 2.369 -1.496 0.00 0.00 +0.198 A ATOM 15 C LIG 1 -5.803 1.344 -1.627 0.00 0.00 +0.176 A ATOM 16 F LIG 1 -5.652 0.708 -2.801 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -5.015 0.942 -0.534 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.174 1.592 0.695 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -6.131 2.602 0.850 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -6.908 2.986 -0.245 0.00 0.00 +0.174 A BRANCH 19 21 ATOM 21 C LIG 1 -6.289 3.231 2.183 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.362 4.439 2.347 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.327 2.363 3.243 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -6.553 2.762 4.144 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -6.445 1.365 3.117 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 14 27 ATOM 26 C LIG 1 -7.469 2.288 -3.772 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -7.586 2.854 -2.471 0.00 0.00 -0.489 OA ENDBRANCH 14 27 BRANCH 20 28 ATOM 28 O LIG 1 -7.877 3.948 -0.112 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -8.254 4.082 -1.003 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 1 17 BRANCH 10 30 ATOM 30 C LIG 1 -1.354 -1.868 -2.380 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.017 -1.350 -1.996 0.00 0.00 +0.237 C ATOM 32 N LIG 1 0.491 -1.855 -0.796 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -0.169 -2.396 -0.233 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 0.614 -0.569 -2.733 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 1.749 -1.599 -0.191 0.00 0.00 +0.057 A ATOM 36 C LIG 1 1.977 -2.043 1.112 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 0.780 -2.877 2.028 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 3.211 -1.791 1.685 0.00 0.00 +0.134 A ATOM 39 N LIG 1 4.217 -1.137 1.061 0.00 0.00 -0.239 NA ATOM 40 C LIG 1 4.011 -0.699 -0.198 0.00 0.00 +0.123 A ATOM 41 C LIG 1 2.790 -0.932 -0.844 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.042 -0.038 -0.884 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.393 -0.137 -0.269 0.00 0.00 +0.086 C ATOM 44 C LIG 1 6.992 -1.519 -0.554 0.00 0.00 +0.029 C ATOM 45 C LIG 1 7.352 0.955 -0.844 0.00 0.00 +0.107 C ATOM 46 N LIG 1 6.871 2.351 -0.756 0.00 0.00 -0.292 NA ATOM 47 C LIG 1 5.407 2.413 -0.590 0.00 0.00 +0.104 C ATOM 48 C LIG 1 4.673 1.308 -1.378 0.00 0.00 +0.122 C BRANCH 46 49 ATOM 49 C LIG 1 7.526 3.253 0.215 0.00 0.00 +0.108 C ATOM 50 C LIG 1 9.043 3.326 0.001 0.00 0.00 +0.181 C ATOM 51 O LIG 1 9.293 2.576 1.220 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 7.885 2.628 1.566 0.00 0.00 +0.181 C ENDBRANCH 46 49 ENDBRANCH 40 42 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 9