REMARK Name = BDB052497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.223 2.131 1.173 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.829 2.208 1.104 0.00 0.00 +0.108 A ATOM 3 C LIG 1 0.071 3.135 1.794 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -1.261 2.980 1.535 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.355 1.960 0.696 0.00 0.00 +0.141 A ATOM 6 N LIG 1 0.606 4.066 2.612 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.954 4.002 2.698 0.00 0.00 +0.130 A ATOM 8 N LIG 1 -0.099 1.472 0.416 0.00 0.00 -0.335 N ATOM 9 H LIG 1 0.130 0.699 -0.190 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 2.783 3.094 2.030 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 4.651 3.237 2.349 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 5.049 -0.471 -0.779 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 4.167 0.437 -1.548 0.00 0.00 +0.103 C ATOM 14 C LIG 1 3.600 1.640 -0.760 0.00 0.00 +0.120 C ATOM 15 N LIG 1 2.870 1.163 0.425 0.00 0.00 -0.325 N ATOM 16 C LIG 1 3.504 0.054 1.168 0.00 0.00 +0.120 C ATOM 17 C LIG 1 4.941 -0.239 0.676 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 6.440 -0.406 -1.264 0.00 0.00 +0.143 C BRANCH 18 23 ATOM 19 C LIG 1 9.726 -3.289 1.398 0.00 0.00 +0.089 C ATOM 20 C LIG 1 8.737 -2.659 0.507 0.00 0.00 +0.135 A ATOM 21 O LIG 1 8.188 -3.459 -0.445 0.00 0.00 -0.360 OA ATOM 22 N LIG 1 7.288 -2.728 -1.199 0.00 0.00 -0.082 NA ATOM 23 C LIG 1 7.295 -1.491 -0.683 0.00 0.00 +0.098 A ATOM 24 C LIG 1 8.210 -1.397 0.395 0.00 0.00 +0.072 A ENDBRANCH 18 23 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 C LIG 1 -2.602 1.421 0.136 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -3.818 2.039 0.461 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -5.029 1.562 -0.049 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -5.056 0.447 -0.895 0.00 0.00 -0.033 A ATOM 29 C LIG 1 -3.845 -0.173 -1.226 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -2.632 0.307 -0.715 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 -6.367 -0.062 -1.459 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 -7.359 -0.396 -0.422 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 -8.684 -0.650 -1.025 0.00 0.00 +0.100 C ATOM 34 C LIG 1 -8.813 -2.006 -1.757 0.00 0.00 +0.096 C ATOM 35 N LIG 1 -8.432 -3.155 -0.919 0.00 0.00 -0.314 NA ATOM 36 H LIG 1 -9.093 -3.204 -0.141 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 -7.092 -2.929 -0.350 0.00 0.00 +0.096 C ATOM 38 C LIG 1 -6.963 -1.573 0.382 0.00 0.00 +0.100 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 25 TORSDOF 6