REMARK Name = BDB064727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.080 -4.154 -2.690 0.00 0.00 +0.090 A ATOM 2 N LIG 1 -3.094 -4.398 -1.741 0.00 0.00 -0.312 N ATOM 3 C LIG 1 -3.271 -3.514 -0.673 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -2.333 -3.587 0.411 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -1.337 -4.501 0.396 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -1.203 -5.417 -0.722 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -4.381 -2.717 -0.915 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -2.063 -5.344 -1.750 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -4.876 -3.133 -2.187 0.00 0.00 +0.044 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.918 -1.692 -0.005 0.00 0.00 +0.250 C ATOM 11 N LIG 1 -5.772 -0.798 -0.622 0.00 0.00 -0.279 N ATOM 12 H LIG 1 -5.869 -0.857 -1.627 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -4.610 -1.666 1.180 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.513 0.251 -0.030 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -7.289 1.038 -0.896 0.00 0.00 +0.152 A ATOM 16 F LIG 1 -7.260 0.736 -2.208 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -8.089 2.087 -0.429 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -8.091 2.348 0.949 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -7.312 1.588 1.839 0.00 0.00 -0.020 A ATOM 20 C LIG 1 -6.534 0.531 1.336 0.00 0.00 +0.032 A BRANCH 17 21 ATOM 21 C LIG 1 -8.890 2.885 -1.346 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -10.042 3.569 -1.013 0.00 0.00 +0.116 A ATOM 23 N LIG 1 -10.474 4.180 -2.155 0.00 0.00 -0.274 N ATOM 24 C LIG 1 -11.638 5.020 -2.303 0.00 0.00 +0.172 C ATOM 25 N LIG 1 -9.692 3.938 -3.220 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 -8.731 3.151 -2.728 0.00 0.00 +0.143 A ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 C LIG 1 -7.330 1.840 3.328 0.00 0.00 +0.191 C BRANCH 27 28 ATOM 28 O LIG 1 -7.782 3.155 3.623 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -7.698 3.265 4.585 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 11 14 ENDBRANCH 7 10 BRANCH 1 31 ATOM 30 C LIG 1 -5.392 -4.458 -4.837 0.00 0.00 +0.093 C ATOM 31 C LIG 1 -4.229 -4.861 -3.958 0.00 0.00 +0.177 C ATOM 32 O LIG 1 -3.469 -5.748 -4.344 0.00 0.00 -0.291 OA ENDBRANCH 1 31 BRANCH 5 33 ATOM 33 O LIG 1 -0.356 -4.690 1.337 0.00 0.00 -0.483 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.327 -3.856 2.489 0.00 0.00 +0.324 C BRANCH 34 35 ATOM 35 C LIG 1 0.325 -2.481 2.291 0.00 0.00 +0.251 C ATOM 36 N LIG 1 1.003 -2.338 1.102 0.00 0.00 -0.313 N ATOM 37 H LIG 1 0.975 -3.114 0.448 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 0.273 -1.608 3.153 0.00 0.00 -0.272 OA BRANCH 36 39 ATOM 39 C LIG 1 1.692 -1.125 0.717 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 3.208 -1.275 0.820 0.00 0.00 +0.020 C BRANCH 40 41 ATOM 41 C LIG 1 3.700 -1.326 2.271 0.00 0.00 +0.020 C BRANCH 41 42 ATOM 42 C LIG 1 5.210 -1.542 2.371 0.00 0.00 +0.101 C BRANCH 42 43 ATOM 43 N LIG 1 5.946 -0.460 1.734 0.00 0.00 -0.343 N ATOM 44 H LIG 1 6.522 -0.749 0.937 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 6.451 0.631 2.422 0.00 0.00 +0.040 A ATOM 46 C LIG 1 7.438 1.437 1.863 0.00 0.00 +0.070 A ATOM 47 C LIG 1 8.175 1.293 0.603 0.00 0.00 +0.256 C ATOM 48 N LIG 1 9.061 2.335 0.537 0.00 0.00 -0.222 N ATOM 49 C LIG 1 8.934 3.167 1.615 0.00 0.00 +0.255 C ATOM 50 O LIG 1 9.537 4.194 1.860 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 8.001 0.394 -0.200 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 7.914 2.583 2.481 0.00 0.00 +0.051 A ATOM 53 C LIG 1 7.437 3.014 3.700 0.00 0.00 +0.014 A ATOM 54 C LIG 1 6.439 2.242 4.291 0.00 0.00 +0.003 A ATOM 55 C LIG 1 5.950 1.076 3.656 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 9.899 2.649 -0.609 0.00 0.00 +0.171 C ATOM 57 C LIG 1 9.029 3.215 -1.736 0.00 0.00 +0.240 C ATOM 58 O LIG 1 7.938 3.752 -1.554 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 9.578 3.157 -2.998 0.00 0.00 -0.255 N ATOM 60 H LIG 1 9.021 3.558 -3.740 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 10.755 2.563 -3.379 0.00 0.00 +0.219 C ATOM 62 O LIG 1 11.129 2.592 -4.549 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 11.591 1.944 -2.284 0.00 0.00 +0.098 C ATOM 64 C LIG 1 10.726 1.474 -1.123 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 16