REMARK Name = BDB038502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.060 0.027 1.220 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.731 -1.018 0.604 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.314 -1.960 -0.045 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.162 -0.805 0.858 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.235 -1.576 0.451 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.520 -1.157 0.821 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.676 0.030 1.579 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.573 0.806 1.985 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.310 0.359 1.607 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.965 0.958 1.876 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.603 -0.326 0.740 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.236 -0.613 0.683 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -1.327 0.258 1.261 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -1.730 1.387 1.887 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -3.050 1.692 1.968 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -3.998 0.838 1.407 0.00 0.00 +0.032 A BRANCH 11 18 ATOM 17 C LIG 1 -5.509 -0.778 -0.880 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -4.595 -1.220 0.108 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -4.658 -2.567 0.515 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -5.601 -3.448 -0.022 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -6.513 -2.998 -0.977 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -6.468 -1.668 -1.400 0.00 0.00 +0.031 A BRANCH 17 25 ATOM 23 C LIG 1 -3.330 0.627 -2.653 0.00 0.00 +0.152 C ATOM 24 N LIG 1 -4.546 1.197 -2.138 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -5.521 0.594 -1.383 0.00 0.00 +0.164 A ATOM 26 N LIG 1 -6.492 1.470 -1.191 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 -6.132 2.656 -1.786 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -4.963 2.476 -2.350 0.00 0.00 +0.225 A ENDBRANCH 17 25 BRANCH 21 29 ATOM 29 C LIG 1 -7.487 -3.897 -1.523 0.00 0.00 +0.099 C ATOM 30 N LIG 1 -8.268 -4.631 -1.967 0.00 0.00 -0.191 NA ENDBRANCH 21 29 ENDBRANCH 11 18 BRANCH 15 31 ATOM 31 C LIG 1 -3.410 2.987 2.669 0.00 0.00 +0.038 C ATOM 32 C LIG 1 -4.505 3.885 2.142 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -4.694 3.159 3.444 0.00 0.00 +0.010 C ENDBRANCH 15 31 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 3.745 2.070 2.783 0.00 0.00 +0.418 C ATOM 35 F LIG 1 3.269 3.163 2.126 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.038 2.351 3.098 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.072 2.025 3.966 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 5.738 -1.946 0.395 0.00 0.00 +0.116 C BRANCH 38 39 ATOM 39 N LIG 1 6.482 -1.219 -0.629 0.00 0.00 -0.310 NA ATOM 40 H LIG 1 5.881 -1.081 -1.445 0.00 0.00 +0.122 HD BRANCH 39 41 ATOM 41 C LIG 1 7.670 -1.968 -1.055 0.00 0.00 +0.109 C BRANCH 41 42 ATOM 42 C LIG 1 8.361 -1.250 -2.221 0.00 0.00 +0.184 C BRANCH 42 43 ATOM 43 O LIG 1 7.478 -1.238 -3.342 0.00 0.00 -0.291 OA BRANCH 43 44 ATOM 44 C LIG 1 8.063 -0.548 -4.426 0.00 0.00 +0.524 C ATOM 45 F LIG 1 7.216 -0.577 -5.473 0.00 0.00 -0.144 F ATOM 46 F LIG 1 9.220 -1.138 -4.785 0.00 0.00 -0.144 F ATOM 47 F LIG 1 8.300 0.735 -4.092 0.00 0.00 -0.144 F ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 12