REMARK Name = BDB030573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.210 -1.401 -0.469 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.143 -1.104 -0.319 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.495 0.078 0.216 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.084 -2.020 -0.781 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.664 -3.156 -1.383 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.345 -3.378 -1.451 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.619 -2.563 -1.000 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.169 -0.541 0.105 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.791 0.408 0.124 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.522 -0.568 -0.475 0.00 0.00 +0.116 C BRANCH 10 14 ATOM 11 N LIG 1 5.464 2.067 0.736 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 4.590 1.675 1.852 0.00 0.00 +0.086 C ATOM 13 C LIG 1 3.316 0.958 1.408 0.00 0.00 +0.030 C ATOM 14 C LIG 1 3.619 -0.355 0.630 0.00 0.00 +0.032 C ATOM 15 C LIG 1 5.001 -0.241 -0.080 0.00 0.00 +0.030 C ATOM 16 C LIG 1 5.322 1.207 -0.454 0.00 0.00 +0.086 C BRANCH 14 17 ATOM 17 C LIG 1 3.654 -1.532 1.596 0.00 0.00 +0.064 A ATOM 18 N LIG 1 2.694 -2.515 1.651 0.00 0.00 -0.261 N ATOM 19 H LIG 1 1.851 -2.617 1.094 0.00 0.00 +0.190 HD ATOM 20 N LIG 1 2.968 -3.429 2.592 0.00 0.00 -0.068 NA ATOM 21 N LIG 1 4.095 -3.064 3.187 0.00 0.00 -0.138 NA ATOM 22 C LIG 1 4.528 -1.911 2.597 0.00 0.00 +0.159 A ENDBRANCH 14 17 BRANCH 11 23 ATOM 23 C LIG 1 5.271 3.498 0.379 0.00 0.00 +0.180 C BRANCH 23 27 ATOM 24 N LIG 1 7.659 3.642 -0.104 0.00 0.00 -0.328 N ATOM 25 H LIG 1 7.727 2.831 0.503 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 8.422 3.830 -0.741 0.00 0.00 +0.145 HD ATOM 27 C LIG 1 6.403 3.990 -0.526 0.00 0.00 +0.225 C ATOM 28 O LIG 1 6.228 4.676 -1.528 0.00 0.00 -0.275 OA ENDBRANCH 23 27 ENDBRANCH 11 23 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 29 ATOM 29 N LIG 1 -3.477 -1.784 -0.702 0.00 0.00 -0.305 N BRANCH 29 30 ATOM 30 C LIG 1 -4.362 -2.659 -1.509 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.770 -4.024 -1.022 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.807 -2.957 -1.213 0.00 0.00 +0.024 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -3.994 -1.199 0.542 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 C LIG 1 -4.900 -0.009 0.281 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -6.044 0.185 1.069 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -6.872 1.292 0.867 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -6.571 2.236 -0.125 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -5.414 2.059 -0.896 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -4.586 0.952 -0.692 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -7.452 3.443 -0.333 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -8.750 3.228 0.024 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.039 4.517 0.396 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -7.489 3.862 -1.629 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 4 29 TORSDOF 11