REMARK Name = BDB023807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.686 0.163 2.862 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.448 -0.723 1.846 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.519 -0.041 0.659 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.254 -0.769 -0.557 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -1.849 -2.112 -0.353 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -1.630 -2.844 -1.607 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -0.654 -4.011 -1.580 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.290 -5.302 -1.077 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -2.155 -5.108 0.161 0.00 0.00 +0.008 C ATOM 10 C LIG 1 -1.516 -4.144 1.141 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -1.873 -2.678 0.924 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -2.406 -0.254 -1.663 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.863 1.306 0.946 0.00 0.00 +0.017 A ATOM 14 N LIG 1 -2.145 -2.021 2.021 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -3.003 1.390 2.320 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -2.984 2.452 0.067 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.131 3.249 0.052 0.00 0.00 +0.170 A ATOM 18 F LIG 1 -5.172 2.963 0.850 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.213 4.347 -0.800 0.00 0.00 +0.201 A ATOM 20 F LIG 1 -5.331 5.090 -0.809 0.00 0.00 -0.199 F ATOM 21 C LIG 1 -3.152 4.676 -1.645 0.00 0.00 +0.167 A ATOM 22 C LIG 1 -1.982 3.907 -1.618 0.00 0.00 +0.081 A ATOM 23 C LIG 1 -1.913 2.788 -0.775 0.00 0.00 +0.028 A BRANCH 22 24 ATOM 24 C LIG 1 -0.787 4.226 -2.440 0.00 0.00 +0.245 C ATOM 25 O LIG 1 0.005 3.371 -2.810 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -0.588 5.548 -2.744 0.00 0.00 -0.325 N ATOM 27 H LIG 1 0.323 5.747 -3.143 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -0.948 6.260 -2.115 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -3.319 5.746 -2.486 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -2.657 5.689 -3.203 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 13 16 BRANCH 1 31 ATOM 31 C LIG 1 -2.616 -0.119 4.288 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 -0.099 -0.582 4.356 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.476 -1.405 4.506 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -1.379 -0.862 4.768 0.00 0.00 +0.237 C ATOM 35 O LIG 1 -1.498 -1.768 5.605 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 1.372 0.613 1.197 0.00 0.00 +0.126 A ATOM 37 N LIG 1 1.118 1.935 1.235 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 0.538 2.451 2.343 0.00 0.00 +0.235 A ATOM 39 F LIG 1 0.361 3.783 2.352 0.00 0.00 -0.182 F ATOM 40 C LIG 1 0.132 1.706 3.438 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 -0.479 2.498 4.841 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 0.326 0.330 3.369 0.00 0.00 +0.060 A ATOM 43 C LIG 1 1.005 -0.203 2.268 0.00 0.00 +0.068 A BRANCH 36 48 ATOM 44 N LIG 1 4.048 -0.246 -2.076 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 4.324 -0.342 -0.626 0.00 0.00 +0.106 C ATOM 46 C LIG 1 3.120 -0.827 0.236 0.00 0.00 +0.086 C ATOM 47 C LIG 1 2.741 -2.271 -0.108 0.00 0.00 +0.029 C ATOM 48 N LIG 1 1.939 0.052 0.048 0.00 0.00 -0.310 N ATOM 49 C LIG 1 2.018 0.976 -1.107 0.00 0.00 +0.122 C ATOM 50 C LIG 1 2.687 0.297 -2.321 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 51 C LIG 1 6.457 -0.081 -2.724 0.00 0.00 +0.020 C ATOM 52 C LIG 1 5.066 0.540 -2.789 0.00 0.00 +0.081 C ENDBRANCH 44 52 ENDBRANCH 36 48 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 8