REMARK Name = BDB050551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.551 -3.330 0.165 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.244 -1.082 0.949 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.296 -2.069 -0.026 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.226 -2.167 -0.435 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.499 -1.147 1.924 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.283 0.036 0.754 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -4.331 -1.254 1.238 0.00 0.00 +0.214 C ATOM 8 N LIG 1 -3.404 -0.314 1.625 0.00 0.00 -0.304 N ATOM 9 H LIG 1 -3.268 -0.164 2.620 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.313 -1.779 0.128 0.00 0.00 -0.276 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.310 -1.608 2.342 0.00 0.00 +0.095 C BRANCH 11 13 ATOM 12 C LIG 1 -7.537 -1.325 1.181 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -6.570 -2.302 1.838 0.00 0.00 +0.006 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 -1.667 1.393 1.128 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 -2.552 2.616 0.989 0.00 0.00 -0.045 A ATOM 16 C LIG 1 -3.618 2.692 0.081 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -4.389 3.863 -0.049 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -4.077 4.991 0.740 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.841 6.161 0.603 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -5.899 6.219 -0.306 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.208 5.109 -1.086 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.007 4.918 1.640 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -5.459 3.937 -0.956 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.251 3.749 1.756 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 0.982 -3.082 0.183 0.00 0.00 +0.234 C ATOM 26 N LIG 1 1.388 -2.004 -0.573 0.00 0.00 -0.302 N ATOM 27 H LIG 1 0.648 -1.346 -0.804 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 1.772 -3.854 0.722 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 2.709 -1.417 -0.399 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 2.506 0.104 -0.231 0.00 0.00 +0.234 C ATOM 31 N LIG 1 3.597 0.786 0.265 0.00 0.00 -0.302 N ATOM 32 H LIG 1 4.497 0.315 0.252 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 1.462 0.670 -0.562 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 3.617 2.250 0.316 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 3.971 2.701 -1.118 0.00 0.00 +0.231 C ATOM 36 O LIG 1 5.112 2.895 -1.527 0.00 0.00 -0.274 OA ATOM 37 N LIG 1 2.902 2.773 -1.970 0.00 0.00 -0.328 N ATOM 38 H LIG 1 2.034 2.299 -1.725 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 3.107 2.906 -2.952 0.00 0.00 +0.145 HD ENDBRANCH 34 35 BRANCH 34 40 ATOM 40 C LIG 1 4.644 2.722 1.357 0.00 0.00 +0.034 C BRANCH 40 41 ATOM 41 C LIG 1 4.460 4.163 1.887 0.00 0.00 -0.015 C ATOM 42 C LIG 1 4.400 5.218 0.785 0.00 0.00 +0.007 C ATOM 43 C LIG 1 3.233 4.279 2.799 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 44 ATOM 44 C LIG 1 3.619 -1.695 -1.601 0.00 0.00 +0.032 C BRANCH 44 45 ATOM 45 C LIG 1 4.193 -3.114 -1.571 0.00 0.00 +0.003 C BRANCH 45 46 ATOM 46 C LIG 1 5.228 -3.389 -2.669 0.00 0.00 +0.015 C BRANCH 46 47 ATOM 47 C LIG 1 6.419 -2.426 -2.715 0.00 0.00 +0.077 C BRANCH 47 48 ATOM 48 N LIG 1 7.065 -2.283 -1.417 0.00 0.00 -0.330 NA ATOM 49 H LIG 1 7.428 -3.190 -1.120 0.00 0.00 +0.118 HD ATOM 50 H LIG 1 7.881 -1.675 -1.514 0.00 0.00 +0.118 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 29 44 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 51 ATOM 51 C LIG 1 -0.958 -4.367 -0.918 0.00 0.00 +0.015 C ATOM 52 C LIG 1 -0.513 -3.958 -2.331 0.00 0.00 +0.010 C BRANCH 51 53 ATOM 53 C LIG 1 -0.447 -5.778 -0.553 0.00 0.00 +0.002 C ATOM 54 C LIG 1 -1.067 -6.884 -1.395 0.00 0.00 +0.004 C ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 21