REMARK Name = BDB033914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.971 -1.427 0.107 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.734 -1.505 1.628 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.834 -2.327 2.331 0.00 0.00 +0.034 C ATOM 4 C LIG 1 1.965 -1.969 3.810 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.702 -1.576 4.330 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 0.254 -0.326 3.798 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.601 -0.142 2.319 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.229 -0.781 -0.628 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.381 -1.546 -0.649 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.457 -2.253 0.073 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.161 0.341 -1.132 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.645 -0.931 -1.044 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.283 -0.264 0.195 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -4.332 0.581 -0.082 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -4.678 0.664 -1.030 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.887 -0.486 1.340 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.112 1.215 0.971 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -5.706 2.521 0.501 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -7.040 2.840 0.783 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -7.595 4.037 0.330 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -6.813 4.949 -0.379 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.473 4.664 -0.632 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -7.883 2.014 1.475 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.213 1.033 2.272 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -4.920 3.461 -0.190 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.204 0.258 1.450 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -3.572 -1.925 -1.761 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.884 -3.252 -1.051 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.785 -3.107 0.177 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -5.267 -4.465 0.689 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -6.129 -4.275 1.849 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -5.601 -3.829 2.599 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -6.416 -5.185 2.211 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 2.977 -0.981 -1.278 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.157 -0.640 -0.221 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.081 0.360 -0.049 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.895 -2.054 -1.868 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.926 0.153 -1.725 0.00 0.00 +0.168 C BRANCH 38 40 ATOM 39 C LIG 1 4.984 0.907 0.503 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.234 1.079 -0.621 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.950 2.046 -0.746 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.134 1.873 1.251 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 6.005 -0.590 2.246 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.604 -0.446 0.787 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 5.122 -0.404 -2.499 0.00 0.00 +0.127 C BRANCH 45 46 ATOM 46 C LIG 1 5.971 0.681 -3.046 0.00 0.00 +0.199 A ATOM 47 O LIG 1 7.254 0.751 -2.571 0.00 0.00 -0.440 OA ATOM 48 C LIG 1 7.792 1.813 -3.238 0.00 0.00 +0.157 A ATOM 49 C LIG 1 6.812 2.327 -4.074 0.00 0.00 +0.110 A ATOM 50 C LIG 1 7.118 3.430 -4.881 0.00 0.00 +0.033 A ATOM 51 C LIG 1 8.413 3.965 -4.803 0.00 0.00 +0.022 A ATOM 52 C LIG 1 9.369 3.411 -3.941 0.00 0.00 +0.045 A ATOM 53 CL LIG 1 10.947 4.102 -3.884 0.00 0.00 -0.083 Cl ATOM 54 C LIG 1 9.083 2.310 -3.127 0.00 0.00 +0.068 A ATOM 55 N LIG 1 5.656 1.601 -3.938 0.00 0.00 -0.213 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16