REMARK Name = BDB023769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.449 2.180 0.636 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.247 1.351 1.377 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.276 0.913 0.563 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.284 0.036 1.130 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.013 -0.263 2.453 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.853 -1.070 3.295 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.955 -1.407 4.473 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -4.017 -0.208 4.585 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.934 0.264 3.164 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.261 -0.375 0.513 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.088 1.490 -0.722 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.021 1.052 2.684 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.945 2.268 -0.642 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.865 1.344 -1.940 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -5.342 2.460 -2.637 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -5.082 3.696 -2.176 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -6.094 2.307 -3.805 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -6.652 3.717 -4.637 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -6.381 1.025 -4.290 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -5.926 -0.100 -3.587 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -5.156 0.064 -2.427 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -6.215 -1.488 -4.021 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -5.431 -2.405 -3.825 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -7.419 -1.698 -4.640 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.655 -2.679 -4.755 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.202 -1.093 -4.412 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.088 0.910 -5.462 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -7.018 -0.007 -5.795 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.276 2.875 1.136 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -0.014 0.882 1.747 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.888 0.642 2.220 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.015 2.045 0.991 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.903 2.433 0.271 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 3.290 -0.874 1.427 0.00 0.00 +0.123 A ATOM 35 N LIG 1 3.022 -2.026 2.082 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 1.785 -2.212 2.595 0.00 0.00 +0.134 A ATOM 37 C LIG 1 0.762 -1.288 2.503 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 -0.774 -1.660 3.187 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 1.020 -0.086 1.843 0.00 0.00 +0.057 A ATOM 40 C LIG 1 2.302 0.111 1.317 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 5.328 1.452 -0.043 0.00 0.00 +0.029 C ATOM 42 C LIG 1 4.751 0.068 -0.348 0.00 0.00 +0.086 C ATOM 43 N LIG 1 4.575 -0.681 0.919 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.505 -1.804 1.145 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.907 -1.474 0.594 0.00 0.00 +0.104 C ATOM 46 N LIG 1 6.936 -1.259 -0.871 0.00 0.00 -0.292 NA ATOM 47 C LIG 1 5.643 -0.724 -1.355 0.00 0.00 +0.107 C BRANCH 46 48 ATOM 48 C LIG 1 8.055 -0.366 -1.232 0.00 0.00 +0.108 C ATOM 49 C LIG 1 9.412 -1.071 -1.044 0.00 0.00 +0.181 C ATOM 50 O LIG 1 9.797 -0.744 -2.409 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 8.400 -0.495 -2.728 0.00 0.00 +0.181 C ENDBRANCH 46 48 ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8