REMARK Name = BDB004930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -2.743 -0.278 0.00 0.00 -0.026 A ATOM 2 C LIG 1 0.370 -1.942 0.106 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.556 -1.907 -0.644 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.648 -2.680 -1.800 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.575 -3.477 -2.202 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.598 -3.508 -1.449 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.589 -1.066 -0.175 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.381 -0.563 0.677 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.862 -0.934 -0.696 0.00 0.00 +0.248 C ATOM 10 O LIG 1 4.355 -1.571 -1.618 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.717 0.077 -0.014 0.00 0.00 +0.040 A ATOM 12 C LIG 1 6.084 -0.185 0.113 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.908 0.745 0.739 0.00 0.00 +0.136 A ATOM 14 F LIG 1 8.213 0.470 0.861 0.00 0.00 -0.205 F ATOM 15 C LIG 1 6.404 1.945 1.236 0.00 0.00 +0.090 A ATOM 16 C LIG 1 5.034 2.213 1.090 0.00 0.00 +0.016 A ATOM 17 C LIG 1 4.193 1.286 0.464 0.00 0.00 +0.014 A BRANCH 15 18 ATOM 18 C LIG 1 7.340 2.912 1.900 0.00 0.00 +0.420 C ATOM 19 F LIG 1 7.959 2.386 2.992 0.00 0.00 -0.166 F ATOM 20 F LIG 1 8.325 3.353 1.073 0.00 0.00 -0.166 F ATOM 21 F LIG 1 6.707 4.036 2.347 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 23 ATOM 22 C LIG 1 -1.928 -2.567 2.027 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -2.016 -2.801 0.516 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 N LIG 1 -3.087 -2.029 -0.127 0.00 0.00 -0.322 N ATOM 25 H LIG 1 -3.195 -2.333 -1.091 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.094 -0.622 -0.123 0.00 0.00 +0.130 A ATOM 27 C LIG 1 -4.167 0.059 -0.742 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -4.119 1.467 -0.733 0.00 0.00 +0.088 A ATOM 29 C LIG 1 -5.174 2.163 -1.361 0.00 0.00 +0.063 A ATOM 30 C LIG 1 -6.246 1.478 -1.966 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -6.295 0.095 -1.955 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -3.093 2.108 -0.132 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -2.148 1.365 0.453 0.00 0.00 +0.223 A ATOM 34 C LIG 1 -5.264 -0.608 -1.346 0.00 0.00 +0.013 A ATOM 35 N LIG 1 -2.102 0.036 0.490 0.00 0.00 -0.220 NA BRANCH 29 36 ATOM 36 C LIG 1 -5.244 3.657 -1.434 0.00 0.00 +0.244 C ATOM 37 O LIG 1 -6.189 4.230 -1.967 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 -4.228 4.384 -0.891 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -4.280 5.392 -0.915 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -3.454 3.926 -0.419 0.00 0.00 +0.145 HD ENDBRANCH 29 36 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7