REMARK Name = BDB064906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.996 -0.625 -1.831 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.754 -1.293 -2.170 0.00 0.00 -0.264 N ATOM 3 C LIG 1 0.201 -1.734 -1.247 0.00 0.00 +0.256 C ATOM 4 O LIG 1 1.262 -2.219 -1.654 0.00 0.00 -0.272 OA ATOM 5 C LIG 1 -1.112 -2.224 -3.260 0.00 0.00 +0.161 C ATOM 6 C LIG 1 -0.220 -3.399 -3.616 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -2.475 -2.688 -2.702 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -3.062 -3.719 -2.991 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.939 -1.711 -1.786 0.00 0.00 -0.280 N ATOM 10 C LIG 1 -3.552 -2.246 -0.587 0.00 0.00 +0.134 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.220 1.155 -0.430 0.00 0.00 +0.169 A ATOM 12 C LIG 1 -2.024 0.602 -0.936 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -0.857 1.373 -0.756 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -0.874 2.531 0.037 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -2.047 2.982 0.646 0.00 0.00 +0.082 A ATOM 16 C LIG 1 -3.235 2.297 0.406 0.00 0.00 +0.164 A BRANCH 14 17 ATOM 17 N LIG 1 0.357 3.299 0.221 0.00 0.00 +0.057 N ATOM 18 O LIG 1 1.169 3.309 -0.713 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 0.500 3.898 1.296 0.00 0.00 -0.126 OA ENDBRANCH 14 17 BRANCH 16 20 ATOM 20 O LIG 1 -4.456 2.662 0.909 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -4.491 3.708 1.872 0.00 0.00 +0.277 C ENDBRANCH 16 20 BRANCH 11 22 ATOM 22 O LIG 1 -4.417 0.553 -0.742 0.00 0.00 -0.488 OA BRANCH 22 24 ATOM 23 C LIG 1 -6.267 0.402 -2.239 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -5.099 1.259 -1.787 0.00 0.00 +0.226 C ENDBRANCH 22 24 ENDBRANCH 11 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 -0.073 -1.592 0.264 0.00 0.00 +0.326 C BRANCH 25 26 ATOM 26 O LIG 1 0.537 -2.602 1.060 0.00 0.00 -0.467 OA BRANCH 26 27 ATOM 27 C LIG 1 1.723 -2.227 1.654 0.00 0.00 +0.216 A ATOM 28 N LIG 1 2.376 -1.130 1.222 0.00 0.00 -0.212 NA ATOM 29 C LIG 1 3.547 -0.799 1.805 0.00 0.00 +0.082 A ATOM 30 C LIG 1 4.062 -1.542 2.890 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.265 -1.167 3.508 0.00 0.00 +0.029 A ATOM 32 C LIG 1 5.962 -0.049 3.060 0.00 0.00 +0.060 A ATOM 33 C LIG 1 5.463 0.698 1.990 0.00 0.00 +0.140 A ATOM 34 BR LIG 1 7.594 0.394 3.922 0.00 0.00 -0.046 Br ATOM 35 C LIG 1 3.354 -2.672 3.319 0.00 0.00 +0.015 A ATOM 36 C LIG 1 4.288 0.295 1.329 0.00 0.00 +0.032 A ATOM 37 C LIG 1 2.174 -3.030 2.682 0.00 0.00 +0.068 A BRANCH 33 38 ATOM 38 O LIG 1 6.161 1.787 1.528 0.00 0.00 -0.494 OA ATOM 39 C LIG 1 5.686 2.984 2.151 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 36 40 ATOM 40 C LIG 1 3.819 0.989 0.064 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 3.738 0.028 -1.098 0.00 0.00 +0.309 C ATOM 42 O LIG 1 4.589 -0.779 -1.438 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 2.561 0.110 -1.754 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 2.506 -0.769 -2.205 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 12