REMARK Name = BDB052798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.836 1.425 -1.663 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.369 1.829 -3.089 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.546 3.340 -3.364 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.980 4.115 -2.126 0.00 0.00 +0.081 C ATOM 5 N LIG 1 2.212 3.558 -1.592 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 2.522 4.076 -0.769 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 2.156 2.122 -1.310 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.061 1.371 -3.338 0.00 0.00 -0.025 A ATOM 9 C LIG 1 -2.164 1.976 -2.736 0.00 0.00 +0.118 A ATOM 10 N LIG 1 -3.445 1.574 -2.901 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 -3.640 0.498 -3.693 0.00 0.00 +0.215 A ATOM 12 C LIG 1 -2.620 -0.171 -4.347 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -1.315 0.272 -4.163 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 -4.912 -0.003 -3.884 0.00 0.00 -0.468 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.915 0.571 -3.042 0.00 0.00 +0.307 C BRANCH 15 16 ATOM 16 C LIG 1 -5.812 -0.009 -1.682 0.00 0.00 +0.175 A ATOM 17 O LIG 1 -6.013 -1.347 -1.562 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 -5.823 -1.724 -0.246 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 -5.517 -0.604 0.425 0.00 0.00 +0.118 A ATOM 20 C LIG 1 -5.524 0.513 -0.447 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 -5.221 -0.633 1.849 0.00 0.00 +0.060 A ATOM 22 C LIG 1 -4.032 -0.117 2.389 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 -2.800 0.610 1.411 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 -3.804 -0.196 3.769 0.00 0.00 +0.142 A ATOM 25 F LIG 1 -2.675 0.292 4.301 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -4.737 -0.774 4.625 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -5.920 -1.281 4.101 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -6.154 -1.207 2.728 0.00 0.00 +0.134 A ATOM 29 F LIG 1 -7.324 -1.677 2.273 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 0.760 -0.733 -0.357 0.00 0.00 -0.294 N ATOM 31 C LIG 1 1.027 -0.094 -1.568 0.00 0.00 +0.221 C ATOM 32 O LIG 1 1.414 -0.733 -2.552 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 0.674 -2.183 -0.349 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -0.496 -2.904 0.274 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -0.331 -2.905 -1.211 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 0.760 -0.082 0.962 0.00 0.00 +0.144 C BRANCH 36 39 ATOM 37 C LIG 1 4.518 -0.471 1.762 0.00 0.00 -0.045 A ATOM 38 C LIG 1 3.288 -0.512 1.085 0.00 0.00 +0.010 A ATOM 39 C LIG 1 2.098 -0.049 1.681 0.00 0.00 -0.012 A ATOM 40 C LIG 1 2.181 0.474 2.985 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 0.792 1.101 3.803 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 3.400 0.515 3.668 0.00 0.00 +0.020 A ATOM 43 C LIG 1 4.561 0.042 3.061 0.00 0.00 +0.005 A BRANCH 37 44 ATOM 44 C LIG 1 5.775 -0.992 1.100 0.00 0.00 +0.063 C BRANCH 44 45 ATOM 45 C LIG 1 6.161 -2.396 1.580 0.00 0.00 +0.164 C BRANCH 45 47 ATOM 46 C LIG 1 8.087 -2.070 2.942 0.00 0.00 +0.193 C ATOM 47 O LIG 1 6.703 -2.394 2.903 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 12