REMARK Name = BDB030649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.309 0.664 0.114 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.642 1.911 -0.471 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.641 2.876 -0.615 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.336 2.615 -0.186 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.013 1.379 0.395 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.007 0.402 0.544 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.979 2.130 -0.867 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.756 2.896 0.140 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.965 3.640 -0.488 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.620 2.862 -1.549 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.812 3.525 -2.062 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.667 2.534 -2.635 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.164 2.600 -2.248 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.317 1.134 0.822 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.290 2.071 0.694 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.422 1.569 1.165 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.181 0.301 1.624 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.849 0.008 1.399 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.172 -0.614 2.195 0.00 0.00 +0.268 C ATOM 20 N LIG 1 5.427 -0.125 2.589 0.00 0.00 -0.299 N ATOM 21 C LIG 1 5.801 1.284 2.578 0.00 0.00 +0.132 C ATOM 22 O LIG 1 3.899 -1.811 2.308 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.463 -1.099 2.936 0.00 0.00 +0.109 C BRANCH 23 24 ATOM 24 C LIG 1 7.095 -1.793 1.724 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.856 -0.823 0.812 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.678 -1.514 -0.196 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.573 -0.566 -0.900 0.00 0.00 +0.112 C ATOM 28 C LIG 1 8.854 0.335 -1.920 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.129 -0.438 -2.883 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 7.186 -1.301 -2.234 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.881 -2.227 -1.221 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.361 -1.544 0.683 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.370 -0.262 0.194 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.225 0.110 -0.221 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.418 -2.122 1.212 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -7.655 -3.017 -1.654 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -6.727 -2.958 -0.473 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.483 -2.301 -0.526 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -4.970 -1.596 -2.027 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -4.667 -2.253 0.618 0.00 0.00 +0.057 A ATOM 41 C LIG 1 -5.067 -2.902 1.799 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -6.267 -3.608 1.851 0.00 0.00 +0.061 A ATOM 43 C LIG 1 -7.101 -3.582 0.725 0.00 0.00 +0.148 A ATOM 44 F LIG 1 -8.289 -4.207 0.799 0.00 0.00 -0.203 F BRANCH 42 45 ATOM 45 N LIG 1 -6.718 -4.137 3.071 0.00 0.00 -0.356 N ATOM 46 H LIG 1 -5.979 -4.451 3.693 0.00 0.00 +0.142 HD ATOM 47 H LIG 1 -7.455 -4.830 2.952 0.00 0.00 +0.142 HD ENDBRANCH 42 45 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 10