REMARK Name = BDB020749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.153 -0.743 0.374 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -2.170 -1.726 0.794 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -1.859 -3.167 0.473 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -3.301 -1.275 1.415 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -3.467 0.134 1.557 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -2.567 1.074 1.044 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.084 2.347 1.227 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -4.280 2.199 1.967 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -4.483 0.852 2.163 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -1.363 0.583 0.471 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.465 3.573 0.760 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -2.089 3.743 -0.569 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -1.520 4.868 -1.068 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -1.324 5.883 -0.212 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -1.681 5.819 1.128 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -2.260 4.649 1.620 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -0.763 7.039 -0.744 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -0.549 6.836 -1.717 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 0.059 7.324 -0.229 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 1.241 -0.632 0.545 0.00 0.00 -0.307 N ATOM 21 H LIG 1 1.042 -0.259 1.470 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 0.185 -1.145 -0.172 0.00 0.00 +0.245 C ATOM 23 O LIG 1 0.304 -1.883 -1.141 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 2.591 -1.101 0.335 0.00 0.00 +0.145 C BRANCH 24 33 ATOM 25 C LIG 1 6.367 3.010 1.979 0.00 0.00 +0.064 C ATOM 26 C LIG 1 5.443 1.971 1.403 0.00 0.00 +0.021 A ATOM 27 C LIG 1 5.354 1.623 0.099 0.00 0.00 -0.011 A ATOM 28 C LIG 1 6.248 2.246 -0.966 0.00 0.00 +0.121 C ATOM 29 N LIG 1 6.410 1.501 -2.222 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 5.079 1.143 -2.724 0.00 0.00 +0.089 C ATOM 31 C LIG 1 4.305 0.224 -1.776 0.00 0.00 +0.051 C ATOM 32 C LIG 1 4.364 0.611 -0.311 0.00 0.00 -0.030 A ATOM 33 C LIG 1 3.562 0.013 0.603 0.00 0.00 +0.037 A ATOM 34 C LIG 1 3.671 0.426 2.031 0.00 0.00 +0.254 A ATOM 35 O LIG 1 2.942 -0.040 2.903 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 4.614 1.371 2.322 0.00 0.00 -0.326 N ATOM 37 H LIG 1 4.660 1.640 3.298 0.00 0.00 +0.169 HD BRANCH 29 38 ATOM 38 C LIG 1 7.293 0.331 -2.096 0.00 0.00 +0.087 C BRANCH 38 39 ATOM 39 C LIG 1 8.796 0.685 -2.082 0.00 0.00 -0.003 C ATOM 40 C LIG 1 9.237 1.363 -3.380 0.00 0.00 +0.008 C ATOM 41 C LIG 1 9.618 -0.588 -1.854 0.00 0.00 +0.008 C ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 24 33 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 42 ATOM 42 C LIG 1 -4.432 -2.188 1.925 0.00 0.00 +0.101 C ATOM 43 C LIG 1 -3.917 -3.001 3.132 0.00 0.00 +0.031 C BRANCH 42 44 ATOM 44 N LIG 1 -5.057 -3.022 0.869 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 -5.527 -2.232 -0.284 0.00 0.00 +0.100 C ATOM 46 C LIG 1 -6.160 -3.114 -1.390 0.00 0.00 +0.100 C ATOM 47 N LIG 1 -7.114 -4.135 -0.920 0.00 0.00 -0.292 NA ATOM 48 C LIG 1 -7.415 -3.979 0.504 0.00 0.00 +0.100 C ATOM 49 C LIG 1 -6.135 -3.900 1.376 0.00 0.00 +0.100 C BRANCH 47 50 ATOM 50 C LIG 1 -8.327 -4.234 -1.766 0.00 0.00 +0.198 C BRANCH 50 51 ATOM 51 C LIG 1 -9.387 -3.111 -1.751 0.00 0.00 +0.402 C ATOM 52 F LIG 1 -10.295 -3.303 -2.735 0.00 0.00 -0.169 F ATOM 53 F LIG 1 -10.062 -3.076 -0.581 0.00 0.00 -0.169 F ATOM 54 F LIG 1 -8.838 -1.891 -1.943 0.00 0.00 -0.169 F ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 42 44 ENDBRANCH 4 42 TORSDOF 11