REMARK Name = BDB038420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.723 -0.606 1.130 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.522 -0.275 1.677 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.823 0.225 2.745 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.539 -0.641 0.683 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.912 -0.501 0.760 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.678 -0.924 -0.334 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.029 -1.469 -1.470 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.629 -1.605 -1.533 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.899 -1.177 -0.428 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.577 -1.180 -0.201 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.453 -0.608 1.641 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -3.175 -0.773 1.065 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -1.993 -0.436 1.749 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.118 0.068 3.047 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.372 0.225 3.644 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.529 -0.115 2.949 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 -6.722 -0.037 0.630 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -5.672 -0.955 0.881 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -5.815 -2.274 0.401 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -6.956 -2.679 -0.297 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -7.991 -1.775 -0.526 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.874 -0.464 -0.060 0.00 0.00 +0.031 A BRANCH 17 25 ATOM 23 C LIG 1 -4.727 2.264 -0.218 0.00 0.00 +0.152 C ATOM 24 N LIG 1 -5.812 2.334 0.722 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -6.702 1.353 1.086 0.00 0.00 +0.164 A ATOM 26 N LIG 1 -7.592 1.893 1.901 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 -7.256 3.210 2.107 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -6.184 3.458 1.396 0.00 0.00 +0.225 A ENDBRANCH 17 25 BRANCH 21 29 ATOM 29 C LIG 1 -9.167 -2.189 -1.235 0.00 0.00 +0.099 C ATOM 30 N LIG 1 -10.109 -2.530 -1.820 0.00 0.00 -0.191 NA ENDBRANCH 21 29 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 0.941 -2.174 -2.743 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.174 -3.256 -2.432 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.787 -2.581 -3.726 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.091 -1.278 -3.318 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.184 -0.781 -0.320 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.603 0.225 -1.285 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.213 1.139 -1.048 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.051 0.343 -1.434 0.00 0.00 +0.082 C ATOM 39 C LIG 1 7.442 1.572 -2.282 0.00 0.00 +0.131 C ATOM 40 C LIG 1 8.940 1.713 -2.027 0.00 0.00 +0.033 C ATOM 41 C LIG 1 9.167 1.185 -0.606 0.00 0.00 +0.004 C ATOM 42 C LIG 1 7.839 0.584 -0.143 0.00 0.00 +0.021 C BRANCH 39 43 ATOM 43 O LIG 1 6.755 2.750 -1.843 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 7.119 3.019 -0.984 0.00 0.00 +0.210 HD ENDBRANCH 39 43 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9