REMARK Name = BDB037764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.523 1.251 1.804 0.00 0.00 -0.255 N ATOM 2 C LIG 1 0.231 1.195 0.625 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.140 0.176 -0.304 0.00 0.00 +0.030 A ATOM 4 C LIG 1 1.012 0.517 -1.378 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.568 1.714 -1.128 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.744 -1.013 -0.093 0.00 0.00 +0.057 C ATOM 7 C LIG 1 -0.821 -1.231 1.440 0.00 0.00 +0.167 C ATOM 8 N LIG 1 1.164 2.062 0.115 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -1.238 0.082 2.157 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.117 0.081 3.027 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.247 -0.287 -2.609 0.00 0.00 +0.268 C ATOM 12 N LIG 1 2.262 0.052 -3.541 0.00 0.00 -0.278 N ATOM 13 C LIG 1 2.265 -0.768 -4.781 0.00 0.00 +0.193 C ATOM 14 C LIG 1 3.276 -0.302 -5.866 0.00 0.00 +0.118 C ATOM 15 N LIG 1 3.406 1.156 -6.011 0.00 0.00 -0.312 NA ATOM 16 H LIG 1 2.498 1.559 -6.247 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 3.842 1.680 -4.712 0.00 0.00 +0.100 C ATOM 18 C LIG 1 2.824 1.410 -3.596 0.00 0.00 +0.124 C ATOM 19 O LIG 1 0.537 -1.272 -2.826 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 2.561 -2.203 -4.516 0.00 0.00 +0.086 C ATOM 21 N LIG 1 2.833 -3.320 -4.346 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 1.809 3.224 0.722 0.00 0.00 +0.114 C ATOM 23 C LIG 1 3.345 3.115 0.715 0.00 0.00 +0.055 C ATOM 24 C LIG 1 3.958 4.498 0.847 0.00 0.00 +0.162 C ATOM 25 O LIG 1 3.599 5.373 -0.222 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 2.368 5.073 -0.880 0.00 0.00 +0.162 C ATOM 27 C LIG 1 1.322 4.531 0.080 0.00 0.00 +0.055 C ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 -1.724 -2.321 1.830 0.00 0.00 -0.299 N ATOM 29 H LIG 1 -2.707 -2.076 1.808 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -1.345 -3.224 2.801 0.00 0.00 +0.245 C ATOM 31 O LIG 1 -0.207 -3.303 3.248 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.419 -4.115 3.325 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -3.538 -4.461 2.555 0.00 0.00 +0.025 A ATOM 34 C LIG 1 -4.534 -5.303 3.081 0.00 0.00 +0.056 A ATOM 35 C LIG 1 -4.379 -5.811 4.380 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -3.258 -5.481 5.143 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -2.279 -4.638 4.616 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 -5.729 -5.689 2.244 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -6.089 -4.719 1.357 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -5.502 -6.808 1.503 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -6.842 -5.946 2.984 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 -2.127 -0.979 -0.732 0.00 0.00 -0.001 C ATOM 43 C LIG 1 -3.072 0.194 -0.602 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -2.471 -0.136 -1.939 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -0.087 2.467 3.915 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.817 2.452 2.579 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8