REMARK Name = BDB000395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.245 0.564 -1.687 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.581 -0.596 -2.300 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.280 -1.333 -2.433 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.293 -0.359 -3.251 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.564 0.849 -2.474 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -3.356 -0.346 -2.534 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -3.353 -0.754 -1.645 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.437 2.013 -1.965 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 -3.865 1.934 -0.491 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -4.562 3.223 -0.050 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 -4.731 0.710 -0.223 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -6.033 0.775 -0.660 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -6.299 1.523 -1.289 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.253 -0.302 0.293 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.902 -0.384 -0.587 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.383 -0.638 0.844 0.00 0.00 +0.025 C BRANCH 16 17 ATOM 17 C LIG 1 -7.828 -2.082 1.068 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 -6.724 -3.088 1.127 0.00 0.00 +0.035 A ATOM 19 N LIG 1 -5.377 -2.802 1.107 0.00 0.00 -0.348 N ATOM 20 H LIG 1 -4.943 -1.886 1.023 0.00 0.00 +0.166 HD ATOM 21 C LIG 1 -4.700 -3.987 1.179 0.00 0.00 +0.196 A ATOM 22 N LIG 1 -5.519 -5.009 1.256 0.00 0.00 -0.244 NA ATOM 23 C LIG 1 -6.776 -4.465 1.224 0.00 0.00 +0.133 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.317 1.790 -1.643 0.00 0.00 +0.025 C BRANCH 24 25 ATOM 25 C LIG 1 1.082 1.685 -0.968 0.00 0.00 -0.003 C BRANCH 25 26 ATOM 26 C LIG 1 1.110 1.321 0.550 0.00 0.00 -0.014 C ATOM 27 C LIG 1 0.886 -0.151 0.902 0.00 0.00 +0.007 C ATOM 28 C LIG 1 0.159 2.197 1.373 0.00 0.00 +0.007 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 2.084 0.868 -1.825 0.00 0.00 +0.039 C BRANCH 29 34 ATOM 30 C LIG 1 5.656 0.654 -0.467 0.00 0.00 +0.162 A ATOM 31 C LIG 1 6.225 1.831 -0.990 0.00 0.00 +0.162 A ATOM 32 C LIG 1 5.441 2.684 -1.773 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.106 2.372 -2.041 0.00 0.00 +0.007 A ATOM 34 C LIG 1 3.533 1.200 -1.537 0.00 0.00 -0.043 A ATOM 35 C LIG 1 4.321 0.342 -0.755 0.00 0.00 +0.053 A BRANCH 31 36 ATOM 36 O LIG 1 7.540 2.062 -0.668 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 8.170 3.192 -1.252 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 30 38 ATOM 38 O LIG 1 6.484 -0.133 0.296 0.00 0.00 -0.488 OA BRANCH 38 39 ATOM 39 C LIG 1 5.876 -1.170 1.068 0.00 0.00 +0.231 C BRANCH 39 40 ATOM 40 C LIG 1 6.947 -1.759 1.982 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 6.373 -2.777 2.956 0.00 0.00 +0.163 C BRANCH 41 43 ATOM 42 C LIG 1 5.226 -4.832 3.097 0.00 0.00 +0.193 C ATOM 43 O LIG 1 5.772 -3.846 2.229 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 21