REMARK Name = BDB010914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.164 0.529 0.781 0.00 0.00 -0.267 N ATOM 2 C LIG 1 -1.069 0.295 1.418 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.229 -0.346 2.455 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.297 0.854 0.766 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.552 0.437 1.232 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.730 0.951 0.680 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.634 1.907 -0.340 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.388 2.352 -0.820 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.207 1.798 -0.272 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.838 2.233 -0.717 0.00 0.00 +0.056 C ATOM 11 C LIG 1 0.160 1.089 -0.571 0.00 0.00 +0.118 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 3.736 -0.764 0.962 0.00 0.00 -0.032 A ATOM 13 C LIG 1 2.486 -0.295 0.484 0.00 0.00 +0.028 A ATOM 14 C LIG 1 1.400 0.025 1.320 0.00 0.00 +0.037 A ATOM 15 C LIG 1 1.584 -0.140 2.695 0.00 0.00 +0.023 A ATOM 16 C LIG 1 2.796 -0.603 3.210 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.853 -0.906 2.354 0.00 0.00 +0.005 A BRANCH 12 21 ATOM 18 C LIG 1 7.072 -2.530 -1.963 0.00 0.00 +0.007 C ATOM 19 C LIG 1 6.039 -2.807 -0.882 0.00 0.00 -0.012 C ATOM 20 C LIG 1 6.142 -1.959 0.403 0.00 0.00 +0.022 C ATOM 21 C LIG 1 4.928 -1.090 -0.069 0.00 0.00 +0.056 C ATOM 22 C LIG 1 4.626 -2.233 -1.102 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 5.384 0.268 -0.761 0.00 0.00 +0.144 A ATOM 24 N LIG 1 5.945 1.363 -0.162 0.00 0.00 -0.320 N ATOM 25 C LIG 1 6.254 1.556 1.227 0.00 0.00 +0.151 C ATOM 26 C LIG 1 6.122 2.282 -1.150 0.00 0.00 +0.224 A ATOM 27 N LIG 1 5.687 1.795 -2.288 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.211 0.529 -2.042 0.00 0.00 -0.134 NA ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 1 14 BRANCH 8 29 ATOM 29 C LIG 1 -3.351 3.396 -1.915 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.567 3.940 -2.199 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.541 4.448 -1.609 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.885 2.894 -3.093 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -6.083 0.492 1.180 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.872 -0.159 0.131 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -6.323 -1.464 -0.280 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -7.527 -2.275 -0.761 0.00 0.00 +0.181 C ATOM 37 F LIG 1 -7.649 -3.386 0.019 0.00 0.00 -0.244 F ATOM 38 C LIG 1 -8.730 -1.383 -0.518 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -8.241 -0.443 0.569 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 6