REMARK Name = BDB004300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.577 1.101 0.970 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -2.249 2.029 -0.116 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.863 1.687 -0.666 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.127 1.226 0.426 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.323 1.734 1.804 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.727 1.226 2.163 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.924 -0.270 -0.004 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.534 -0.510 1.237 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -5.800 -0.203 2.393 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -4.508 0.325 2.314 0.00 0.00 +0.145 A ATOM 11 F LIG 1 -3.903 0.588 3.484 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.872 0.589 1.089 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -4.612 0.241 -0.059 0.00 0.00 +0.072 A BRANCH 8 14 ATOM 14 C LIG 1 -7.962 -1.031 1.411 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -9.026 0.099 1.459 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -10.415 -0.549 1.551 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -10.719 -1.455 0.489 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -9.739 -2.363 0.195 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -10.154 -3.462 -0.560 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.245 -4.457 -0.892 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -7.923 -4.375 -0.475 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -7.507 -3.268 0.269 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -8.401 -2.227 0.584 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -8.938 1.199 0.401 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -9.474 1.070 -0.887 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.384 2.116 -1.812 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.749 3.305 -1.466 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.200 3.450 -0.196 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.294 2.407 0.729 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -9.693 -5.515 -1.626 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -8.945 -6.110 -1.796 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 8 14 BRANCH 7 33 ATOM 32 C LIG 1 -6.292 0.058 -2.333 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.644 -0.598 -1.121 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 1.572 1.678 0.127 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.088 1.258 -1.190 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.394 1.926 -1.462 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.638 1.004 -1.599 0.00 0.00 +0.125 C ATOM 38 N LIG 1 4.622 -0.015 -0.532 0.00 0.00 -0.318 N ATOM 39 C LIG 1 5.864 -0.610 -0.273 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.053 -0.084 -0.842 0.00 0.00 +0.147 A ATOM 41 O LIG 1 7.085 1.011 -1.671 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.267 -0.697 -0.591 0.00 0.00 +0.025 A ATOM 43 C LIG 1 9.626 -0.353 -1.095 0.00 0.00 +0.148 C ATOM 44 N LIG 1 10.470 -1.325 -0.406 0.00 0.00 -0.281 N ATOM 45 C LIG 1 9.732 -2.213 0.359 0.00 0.00 +0.248 C ATOM 46 O LIG 1 10.137 -3.151 1.017 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 8.330 -1.799 0.252 0.00 0.00 +0.045 A ATOM 48 C LIG 1 7.214 -2.332 0.862 0.00 0.00 +0.015 A ATOM 49 C LIG 1 5.981 -1.724 0.595 0.00 0.00 +0.027 A ATOM 50 C LIG 1 3.394 -0.828 -0.459 0.00 0.00 +0.121 C ATOM 51 C LIG 1 5.922 1.832 -1.510 0.00 0.00 +0.252 C ATOM 52 C LIG 1 2.244 -0.210 -1.298 0.00 0.00 +0.103 C BRANCH 44 53 ATOM 53 C LIG 1 11.919 -1.433 -0.579 0.00 0.00 +0.163 C ATOM 54 C LIG 1 12.454 -0.609 -1.757 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.230 -0.897 -2.932 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.086 0.573 -1.447 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.362 1.138 -2.239 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.107 1.210 -0.233 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.448 2.387 -0.146 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.618 0.424 0.958 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.685 -1.072 0.698 0.00 0.00 +0.041 C ENDBRANCH 44 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8