REMARK Name = BDB004821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.531 2.112 -0.885 0.00 0.00 -0.026 A ATOM 2 C LIG 1 1.331 1.224 -0.137 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.257 0.368 -0.754 0.00 0.00 +0.034 A ATOM 4 C LIG 1 2.375 0.394 -2.142 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.586 1.262 -2.899 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.673 2.113 -2.277 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.008 -0.485 0.085 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.814 -0.397 1.074 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.036 -1.332 -0.293 0.00 0.00 +0.250 C ATOM 10 O LIG 1 4.538 -1.431 -1.406 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.602 -2.166 0.793 0.00 0.00 +0.055 A ATOM 12 C LIG 1 3.815 -2.701 1.802 0.00 0.00 +0.124 A ATOM 13 N LIG 1 4.298 -3.462 2.815 0.00 0.00 -0.250 NA ATOM 14 C LIG 1 5.635 -3.746 2.818 0.00 0.00 +0.144 A ATOM 15 C LIG 1 6.488 -3.261 1.822 0.00 0.00 +0.033 A ATOM 16 C LIG 1 5.963 -2.470 0.799 0.00 0.00 +0.016 A BRANCH 14 17 ATOM 17 C LIG 1 6.224 -4.589 3.945 0.00 0.00 +0.434 C ATOM 18 F LIG 1 7.129 -5.508 3.494 0.00 0.00 -0.164 F ATOM 19 F LIG 1 6.899 -3.833 4.859 0.00 0.00 -0.164 F ATOM 20 F LIG 1 5.302 -5.298 4.654 0.00 0.00 -0.164 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -0.825 4.342 -0.844 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -0.452 3.022 -0.162 0.00 0.00 +0.099 C BRANCH 22 23 ATOM 23 N LIG 1 -1.622 2.288 0.343 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -1.321 1.514 0.927 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.610 1.800 -0.532 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -3.729 1.124 0.005 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.673 0.626 -0.915 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.789 -0.066 -0.397 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -5.963 -0.243 0.989 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -5.040 0.266 1.887 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -4.500 0.819 -2.241 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -3.421 1.500 -2.637 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -3.933 0.945 1.398 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -2.476 2.004 -1.847 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -6.862 -0.655 -1.259 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -7.835 -1.225 -0.774 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -6.743 -0.549 -2.612 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -5.963 -0.048 -3.028 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -7.478 -0.915 -3.200 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7