REMARK Name = BDB022451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.068 -2.169 -2.902 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.786 -2.038 -2.339 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.628 -1.940 -3.135 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.795 -1.974 -4.530 0.00 0.00 +0.010 A ATOM 5 C LIG 1 3.060 -2.112 -5.105 0.00 0.00 +0.001 A ATOM 6 C LIG 1 4.190 -2.213 -4.296 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.298 -1.791 -2.513 0.00 0.00 +0.074 A ATOM 8 N LIG 1 0.256 -1.034 -1.391 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 -0.949 -0.863 -0.806 0.00 0.00 +0.235 A ATOM 10 F LIG 1 -0.980 -0.102 0.302 0.00 0.00 -0.182 F ATOM 11 C LIG 1 -2.150 -1.411 -1.260 0.00 0.00 +0.089 A ATOM 12 C LIG 1 -2.083 -2.200 -2.400 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -0.850 -2.391 -3.033 0.00 0.00 +0.030 A BRANCH 11 14 ATOM 14 N LIG 1 -3.334 -1.135 -0.539 0.00 0.00 -0.278 N ATOM 15 H LIG 1 -3.214 -0.527 0.265 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -4.610 -1.534 -0.852 0.00 0.00 +0.241 C ATOM 17 O LIG 1 -4.964 -2.169 -1.837 0.00 0.00 -0.271 OA BRANCH 16 18 ATOM 18 C LIG 1 -5.650 -1.062 0.101 0.00 0.00 +0.064 C ATOM 19 C LIG 1 -5.468 -0.920 1.424 0.00 0.00 -0.007 C BRANCH 19 20 ATOM 20 C LIG 1 -6.545 -0.465 2.365 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 N LIG 1 -6.097 0.710 3.129 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 -6.131 1.945 2.313 0.00 0.00 +0.121 C ATOM 23 C LIG 1 -7.554 2.485 2.401 0.00 0.00 +0.181 C ATOM 24 F LIG 1 -8.255 2.095 1.302 0.00 0.00 -0.244 F ATOM 25 C LIG 1 -8.162 1.829 3.628 0.00 0.00 +0.053 C ATOM 26 C LIG 1 -7.031 1.008 4.229 0.00 0.00 +0.087 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 5.398 -3.683 -1.420 0.00 0.00 +0.022 C ATOM 28 C LIG 1 5.308 -2.281 -2.027 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 5.396 -1.191 -0.947 0.00 0.00 +0.225 C ATOM 30 N LIG 1 5.296 0.084 -1.462 0.00 0.00 -0.268 N ATOM 31 H LIG 1 5.076 0.232 -2.438 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 5.594 -1.464 0.236 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 5.370 1.249 -0.740 0.00 0.00 +0.147 A ATOM 34 N LIG 1 5.214 2.410 -1.385 0.00 0.00 -0.158 NA ATOM 35 N LIG 1 5.326 3.337 -0.419 0.00 0.00 -0.280 N ATOM 36 H LIG 1 5.231 4.315 -0.670 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 5.563 2.806 0.811 0.00 0.00 +0.041 A ATOM 38 C LIG 1 5.605 1.445 0.640 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 C LIG 1 5.772 3.591 2.123 0.00 0.00 +0.037 C ATOM 40 C LIG 1 4.632 4.412 2.663 0.00 0.00 +0.010 C ATOM 41 C LIG 1 5.050 3.155 3.368 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 9