REMARK Name = BDB022597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.368 -0.728 0.237 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.516 0.382 0.273 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.899 0.189 0.347 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.446 -1.103 0.409 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.567 -2.196 0.395 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.183 -2.011 0.307 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -2.632 -2.665 -2.094 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.271 -1.302 -1.775 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.451 -1.355 -0.875 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.348 -2.471 -1.122 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.144 -1.027 0.540 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.074 -1.650 1.590 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.665 -1.298 0.936 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -1.752 -0.496 0.101 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.186 -0.290 -1.304 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.900 -1.307 0.496 0.00 0.00 +0.017 A ATOM 17 C LIG 1 4.773 -0.814 -0.486 0.00 0.00 +0.132 A ATOM 18 F LIG 1 4.288 -0.154 -1.549 0.00 0.00 -0.205 F ATOM 19 C LIG 1 6.151 -1.004 -0.406 0.00 0.00 +0.052 A ATOM 20 C LIG 1 6.694 -1.709 0.671 0.00 0.00 +0.039 A ATOM 21 C LIG 1 5.847 -2.199 1.672 0.00 0.00 +0.014 A ATOM 22 C LIG 1 4.463 -2.001 1.580 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 C LIG 1 8.169 -1.891 0.720 0.00 0.00 +0.242 C ATOM 24 O LIG 1 8.926 -1.176 0.077 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 8.656 -2.915 1.483 0.00 0.00 -0.325 N ATOM 26 H LIG 1 9.650 -3.089 1.396 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 8.079 -3.686 1.787 0.00 0.00 +0.145 HD ENDBRANCH 20 23 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -0.097 1.654 0.260 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -1.111 1.586 0.238 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.498 2.888 0.336 0.00 0.00 +0.250 C ATOM 31 O LIG 1 1.686 3.154 0.444 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -0.504 3.989 0.315 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -1.137 4.473 -0.906 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -2.036 5.474 -0.825 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -2.379 6.080 0.486 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -3.203 6.981 0.571 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -1.718 5.564 1.573 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -1.939 5.990 2.466 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -0.798 4.548 1.499 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -0.746 3.854 -2.212 0.00 0.00 +0.418 C ATOM 41 F LIG 1 0.588 3.902 -2.435 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.336 4.475 -3.269 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.125 2.553 -2.281 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6