REMARK Name = BDB020244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -0.960 0.718 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.410 -1.158 0.121 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.456 -0.077 0.077 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.068 1.053 0.402 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.087 -2.499 -0.380 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.305 -3.406 -0.588 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.144 -3.466 0.603 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.849 -4.594 0.991 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.535 -4.637 2.009 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.324 -2.234 1.369 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 2.467 0.931 -0.667 0.00 0.00 -0.310 N ATOM 12 H LIG 1 1.615 1.355 -0.297 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 2.726 -0.381 -0.338 0.00 0.00 +0.235 C ATOM 14 O LIG 1 3.637 -1.025 -0.849 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 3.177 1.627 -1.709 0.00 0.00 +0.139 C BRANCH 15 19 ATOM 16 C LIG 1 3.241 5.858 -0.819 0.00 0.00 -0.034 A ATOM 17 C LIG 1 4.317 5.038 -0.464 0.00 0.00 +0.005 A ATOM 18 C LIG 1 4.298 3.674 -0.762 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.206 3.105 -1.427 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.119 3.922 -1.767 0.00 0.00 +0.005 A ATOM 21 C LIG 1 2.135 5.286 -1.463 0.00 0.00 +0.005 A BRANCH 16 22 ATOM 22 C LIG 1 3.246 7.322 -0.461 0.00 0.00 +0.113 C BRANCH 22 23 ATOM 23 N LIG 1 2.628 7.547 0.840 0.00 0.00 -0.326 NA ATOM 24 H LIG 1 3.115 6.980 1.534 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 1.679 7.181 0.818 0.00 0.00 +0.119 HD ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 26 ATOM 26 C LIG 1 -1.925 -0.290 -0.382 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 N LIG 1 -2.453 0.977 -0.945 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 -2.101 1.725 -0.338 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 -1.972 1.238 -2.314 0.00 0.00 +0.054 C ATOM 30 C LIG 1 -2.860 0.532 -3.353 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -4.273 1.113 -3.417 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -4.250 2.619 -3.663 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -3.376 3.349 -2.647 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -1.971 2.753 -2.585 0.00 0.00 +0.019 C ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 C LIG 1 -2.801 -0.808 0.779 0.00 0.00 +0.031 C BRANCH 35 36 ATOM 36 C LIG 1 -2.748 -0.058 2.134 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -3.294 1.380 2.050 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.852 1.866 3.382 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -5.032 1.012 3.842 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.925 -0.452 3.409 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.473 -0.878 3.227 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 3 26 BRANCH 8 42 ATOM 42 O LIG 1 2.685 -5.649 0.102 0.00 0.00 -0.410 OA BRANCH 42 43 ATOM 43 C LIG 1 3.271 -6.836 0.547 0.00 0.00 +0.151 A ATOM 44 C LIG 1 2.562 -7.721 1.361 0.00 0.00 +0.083 A ATOM 45 CL LIG 1 0.952 -7.376 1.871 0.00 0.00 -0.080 Cl ATOM 46 C LIG 1 3.161 -8.918 1.754 0.00 0.00 +0.024 A ATOM 47 C LIG 1 4.453 -9.228 1.322 0.00 0.00 +0.002 A ATOM 48 C LIG 1 5.146 -8.347 0.493 0.00 0.00 +0.004 A ATOM 49 C LIG 1 4.554 -7.147 0.097 0.00 0.00 +0.048 A ENDBRANCH 42 43 ENDBRANCH 8 42 TORSDOF 12