REMARK Name = BDB038730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.629 0.457 -1.123 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.835 1.784 -1.208 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.083 2.293 -1.337 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.184 1.439 -1.358 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.008 0.055 -1.260 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.697 -0.428 -1.170 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.221 -0.852 -0.418 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.313 0.203 -0.601 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.968 -0.109 -0.711 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.824 0.791 -0.907 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.310 -0.018 -0.964 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.014 -1.426 -0.791 0.00 0.00 +0.154 C ATOM 13 O LIG 1 0.976 1.996 -0.985 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.492 -1.410 -0.643 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.372 -2.449 -0.457 0.00 0.00 +0.129 A ATOM 16 F LIG 1 1.929 -3.709 -0.389 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.736 -2.178 -0.340 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.699 -0.576 -0.266 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 N LIG 1 6.076 -0.645 1.145 0.00 0.00 -0.300 NA ATOM 20 H LIG 1 5.465 -0.037 1.690 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 7.509 -0.292 1.403 0.00 0.00 +0.185 C BRANCH 21 22 ATOM 22 C LIG 1 8.591 -0.982 0.533 0.00 0.00 +0.407 C ATOM 23 F LIG 1 8.373 -2.319 0.462 0.00 0.00 -0.169 F ATOM 24 F LIG 1 8.588 -0.510 -0.736 0.00 0.00 -0.169 F ATOM 25 F LIG 1 9.834 -0.818 1.034 0.00 0.00 -0.169 F ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 C LIG 1 7.718 1.239 1.378 0.00 0.00 +0.187 C BRANCH 26 28 ATOM 27 C LIG 1 9.010 1.717 3.324 0.00 0.00 +0.194 C ATOM 28 O LIG 1 8.978 1.649 1.904 0.00 0.00 -0.381 OA ENDBRANCH 26 28 ENDBRANCH 21 26 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 29 ATOM 29 C LIG 1 -5.167 -0.862 -1.229 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.370 -1.808 -0.193 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.469 -2.684 -0.242 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -7.387 -2.620 -1.292 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -7.207 -1.680 -2.307 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -6.108 -0.816 -2.277 0.00 0.00 +0.010 A BRANCH 30 35 ATOM 35 C LIG 1 -4.449 -1.939 0.934 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -4.281 -1.044 1.961 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -4.998 0.178 2.204 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -3.280 -1.539 2.740 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.860 -2.678 2.242 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -3.605 -2.938 1.117 0.00 0.00 -0.129 NA ENDBRANCH 30 35 BRANCH 32 41 ATOM 41 C LIG 1 -8.509 -3.511 -1.326 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -9.425 -4.223 -1.352 0.00 0.00 -0.191 NA ENDBRANCH 32 41 ENDBRANCH 5 29 BRANCH 3 43 ATOM 43 C LIG 1 -3.191 3.801 -1.436 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -4.323 4.567 -0.794 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.237 4.476 -2.291 0.00 0.00 +0.010 C ENDBRANCH 3 43 TORSDOF 11