REMARK Name = BDB050098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.617 -2.598 0.521 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.341 -3.973 -0.066 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.473 -5.009 0.137 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -4.152 -4.789 1.428 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -3.462 -4.759 2.182 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.815 -3.454 1.368 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -5.920 -3.485 0.286 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.417 -3.882 -1.039 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -6.217 -3.583 -2.137 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -7.233 -2.892 -2.057 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -5.771 -4.120 -3.471 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.487 -5.017 -1.037 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.800 -2.339 1.126 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 0.814 -0.025 0.401 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.279 -0.437 1.622 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.851 -1.260 1.665 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.463 -1.682 0.481 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.913 -1.280 -0.742 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.211 -0.446 -0.783 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 1.916 0.778 0.501 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 2.555 1.157 -0.717 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 3.814 1.954 -0.398 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 4.809 1.145 0.431 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 6.013 1.879 0.660 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.934 1.802 -0.433 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 9.283 2.467 -1.076 0.00 0.00 +0.125 A ATOM 27 C LIG 1 8.271 2.426 -0.095 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.536 2.952 1.181 0.00 0.00 +0.009 A ATOM 29 C LIG 1 9.778 3.509 1.480 0.00 0.00 +0.001 A ATOM 30 C LIG 1 10.773 3.545 0.508 0.00 0.00 +0.004 A ATOM 31 C LIG 1 10.527 3.028 -0.766 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 9.952 1.935 -3.305 0.00 0.00 +0.277 C ATOM 33 O LIG 1 8.950 1.932 -2.296 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -4.128 -1.075 1.859 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -4.370 0.100 1.153 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -4.216 -1.151 3.087 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.134 0.282 -0.261 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -5.004 1.163 -1.128 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -5.012 -0.318 -1.323 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -4.749 1.296 1.927 0.00 0.00 +0.145 C BRANCH 40 41 ATOM 41 C LIG 1 -3.731 2.417 1.863 0.00 0.00 -0.012 A ATOM 42 C LIG 1 -4.045 3.723 1.451 0.00 0.00 +0.046 A ATOM 43 CL LIG 1 -5.638 4.190 0.975 0.00 0.00 -0.083 Cl ATOM 44 C LIG 1 -3.059 4.718 1.419 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -1.751 4.428 1.803 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -1.427 3.145 2.232 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.411 2.155 2.270 0.00 0.00 +0.006 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 13 34 TORSDOF 13