REMARK Name = BDB041586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.579 -0.190 -0.084 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.378 0.726 0.500 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.655 0.395 0.752 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.161 -0.871 0.464 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.380 -1.853 -0.167 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.050 -1.457 -0.424 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.217 1.040 -1.231 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.879 2.284 -0.644 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.577 2.555 -0.179 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.627 1.548 -0.319 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.185 1.532 0.081 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.248 0.204 -0.319 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.770 -0.532 -0.906 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.776 -1.659 -1.366 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.963 0.327 -0.899 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.234 0.047 -1.362 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.220 3.874 0.452 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.819 3.738 1.745 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.248 4.767 0.469 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.195 4.495 -0.193 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.630 0.779 -1.718 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 7.964 0.956 2.156 0.00 0.00 +0.009 C ATOM 23 C LIG 1 7.699 0.840 0.655 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.540 -0.136 0.382 0.00 0.00 +0.088 C ATOM 25 N LIG 1 6.266 -0.363 -1.046 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 7.484 -0.800 -1.744 0.00 0.00 +0.085 C ATOM 27 C LIG 1 8.676 0.142 -1.561 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.965 0.388 -0.083 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -3.908 -3.339 -0.556 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -3.108 -4.522 0.068 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -3.147 -5.236 -1.200 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -3.404 -3.977 -1.885 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -5.421 -3.576 -0.336 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -6.299 -2.901 -1.337 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -7.070 -3.542 -2.276 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -7.200 -4.957 -2.497 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -7.716 -2.565 -2.969 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -7.382 -1.392 -2.487 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.498 -1.603 -1.458 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 N LIG 1 -4.511 1.331 1.381 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -5.393 1.326 0.870 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.075 2.664 1.671 0.00 0.00 +0.076 C ATOM 43 C LIG 1 -3.100 2.755 2.871 0.00 0.00 +0.052 C ATOM 44 C LIG 1 -3.869 4.030 3.288 0.00 0.00 +0.146 C ATOM 45 C LIG 1 -5.091 3.435 2.547 0.00 0.00 +0.052 C BRANCH 44 46 ATOM 46 N LIG 1 -4.063 4.082 4.725 0.00 0.00 -0.107 NA ATOM 47 N LIG 1 -4.607 5.135 5.105 0.00 0.00 -0.167 NA ATOM 48 N LIG 1 -5.106 6.101 5.446 0.00 0.00 +0.068 NA ENDBRANCH 44 46 ENDBRANCH 40 42 ENDBRANCH 3 40 TORSDOF 10