REMARK Name = BDB027291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.565 -0.561 1.467 0.00 0.00 +0.053 A ATOM 2 C LIG 1 0.742 -0.873 1.071 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.815 -0.186 1.688 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.584 0.811 2.634 0.00 0.00 +0.071 A ATOM 5 N LIG 1 0.329 1.130 3.010 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.689 0.448 2.432 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.666 1.573 3.293 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.897 1.827 2.660 0.00 0.00 +0.051 A ATOM 9 C LIG 1 4.899 2.549 3.310 0.00 0.00 +0.159 A ATOM 10 F LIG 1 6.059 2.771 2.676 0.00 0.00 -0.202 F ATOM 11 C LIG 1 4.701 3.036 4.594 0.00 0.00 +0.158 A ATOM 12 F LIG 1 5.667 3.727 5.212 0.00 0.00 -0.202 F ATOM 13 C LIG 1 3.497 2.811 5.245 0.00 0.00 +0.042 A ATOM 14 C LIG 1 2.490 2.088 4.597 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 -3.694 -1.097 -0.497 0.00 0.00 +0.097 C ATOM 16 C LIG 1 -2.164 -0.862 -0.363 0.00 0.00 +0.135 C ATOM 17 N LIG 1 -1.736 -1.167 1.018 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -1.971 -2.543 1.469 0.00 0.00 +0.105 C ATOM 19 C LIG 1 -3.462 -2.862 1.362 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -4.009 -2.544 -0.035 0.00 0.00 +0.033 C BRANCH 15 21 ATOM 21 N LIG 1 -4.466 -0.168 0.385 0.00 0.00 -0.317 NA ATOM 22 H LIG 1 -3.983 -0.151 1.287 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -4.324 0.782 0.015 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 -4.093 -0.914 -1.989 0.00 0.00 +0.204 C ATOM 25 O LIG 1 -4.374 -1.887 -2.695 0.00 0.00 -0.288 OA BRANCH 24 29 ATOM 26 C LIG 1 -3.439 3.880 -2.400 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -3.788 2.536 -2.795 0.00 0.00 -0.274 N ATOM 28 N LIG 1 -3.662 1.529 -1.909 0.00 0.00 -0.168 NA ATOM 29 C LIG 1 -4.070 0.437 -2.584 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -4.440 0.778 -3.912 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -4.247 2.135 -4.012 0.00 0.00 +0.108 A ENDBRANCH 24 29 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 32 ATOM 32 C LIG 1 1.086 -1.928 0.047 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 1.840 -1.378 -1.067 0.00 0.00 -0.310 N ATOM 34 C LIG 1 3.167 -1.590 -1.324 0.00 0.00 +0.166 A ATOM 35 C LIG 1 3.416 -0.900 -2.500 0.00 0.00 +0.147 A ATOM 36 C LIG 1 4.729 -0.955 -2.996 0.00 0.00 +0.147 A ATOM 37 N LIG 1 5.655 -1.647 -2.295 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 5.268 -2.275 -1.163 0.00 0.00 +0.225 A ATOM 39 N LIG 1 2.274 -0.265 -2.946 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 4.044 -2.300 -0.596 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 1.348 -0.576 -2.063 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 5.128 -0.315 -4.162 0.00 0.00 -0.341 N ATOM 43 H LIG 1 4.511 0.439 -4.442 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 6.125 -0.143 -4.183 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8