REMARK Name = BDB011027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.632 0.693 -0.380 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.550 0.415 -1.073 0.00 0.00 +0.267 A ATOM 3 O LIG 1 0.715 -0.428 -1.953 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.750 1.177 -0.651 0.00 0.00 +0.066 A ATOM 5 C LIG 1 1.636 2.069 0.415 0.00 0.00 +0.090 A ATOM 6 C LIG 1 2.768 2.783 0.834 0.00 0.00 +0.081 A ATOM 7 C LIG 1 3.997 2.584 0.172 0.00 0.00 +0.019 A ATOM 8 C LIG 1 4.117 1.682 -0.894 0.00 0.00 -0.032 A ATOM 9 N LIG 1 0.413 2.271 1.060 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 2.976 0.984 -1.304 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.617 1.611 0.642 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -3.092 -1.052 -2.389 0.00 0.00 +0.217 A ATOM 13 N LIG 1 -1.956 -0.441 -2.014 0.00 0.00 -0.195 NA ATOM 14 C LIG 1 -1.849 0.033 -0.760 0.00 0.00 +0.145 A ATOM 15 C LIG 1 -2.922 -0.106 0.135 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -4.132 -0.733 -0.238 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -4.184 -1.206 -1.557 0.00 0.00 +0.072 A BRANCH 16 18 ATOM 18 C LIG 1 -5.387 -0.919 0.753 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -5.792 -2.410 1.039 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -5.969 -2.078 2.534 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.392 -1.924 3.044 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.175 -0.776 2.300 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -6.601 -0.038 0.226 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.666 1.324 0.114 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -5.656 2.294 0.433 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.895 1.602 -0.402 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.548 0.483 -0.604 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.730 -0.551 -0.220 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 16 18 BRANCH 12 30 ATOM 29 C LIG 1 -2.006 -1.463 -4.417 0.00 0.00 +0.279 C ATOM 30 O LIG 1 -3.216 -1.551 -3.669 0.00 0.00 -0.480 OA ENDBRANCH 12 30 ENDBRANCH 1 14 BRANCH 6 31 ATOM 31 C LIG 1 2.672 3.756 1.980 0.00 0.00 +0.419 C ATOM 32 F LIG 1 2.284 3.178 3.151 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.868 4.357 2.262 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.807 4.783 1.748 0.00 0.00 -0.166 F ENDBRANCH 6 31 BRANCH 8 35 ATOM 35 C LIG 1 5.447 1.470 -1.591 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 6.348 0.490 -0.987 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 5.935 -0.907 -1.150 0.00 0.00 +0.088 C ATOM 38 C LIG 1 6.593 -1.870 -0.139 0.00 0.00 +0.000 C ATOM 39 C LIG 1 6.527 -3.312 -0.635 0.00 0.00 +0.009 C ATOM 40 C LIG 1 8.033 -1.444 0.148 0.00 0.00 +0.006 C ATOM 41 C LIG 1 8.089 -0.003 0.666 0.00 0.00 +0.016 C ATOM 42 C LIG 1 6.830 0.813 0.347 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 7