REMARK Name = BDB041597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.683 -0.145 -0.031 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.393 -0.853 -0.568 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.506 -1.501 -1.592 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.496 -0.726 0.396 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.776 -1.242 0.319 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.658 -0.986 1.380 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.211 -0.225 2.487 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.903 0.295 2.551 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.056 0.027 1.479 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.367 0.432 1.261 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.263 0.791 -0.625 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -2.994 0.644 -0.018 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -1.933 0.008 -0.665 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -2.082 -0.480 -1.907 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -3.260 -0.346 -2.522 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -4.353 0.269 -1.925 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.508 1.544 0.169 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.620 1.198 1.687 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -4.836 2.372 2.032 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.146 2.956 0.732 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.819 1.432 -0.631 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -9.210 -0.168 0.596 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -9.080 1.263 0.532 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -8.044 1.993 0.005 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -8.337 3.272 0.122 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -9.552 3.382 0.751 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -9.989 2.168 0.987 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -3.326 -0.890 -3.807 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -2.348 -1.125 -4.004 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.162 -2.095 -3.895 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -3.535 -3.303 -3.191 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -4.425 -4.463 -3.301 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -5.152 -5.364 -3.385 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 1.430 1.107 3.727 0.00 0.00 +0.418 C ATOM 35 F LIG 1 0.333 0.559 4.318 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.067 2.368 3.367 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.360 1.245 4.710 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 5.068 -1.546 1.350 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 5.815 -1.145 0.152 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 6.991 -2.024 -0.036 0.00 0.00 +0.103 C ATOM 41 C LIG 1 8.118 -1.405 -0.894 0.00 0.00 +0.122 C ATOM 42 N LIG 1 8.610 -0.175 -0.275 0.00 0.00 -0.307 N ATOM 43 C LIG 1 7.673 0.572 0.570 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.209 0.282 0.165 0.00 0.00 +0.103 C BRANCH 42 45 ATOM 45 C LIG 1 9.851 0.337 -0.496 0.00 0.00 +0.161 A ATOM 46 S LIG 1 10.977 -0.322 -1.643 0.00 0.00 -0.061 S ATOM 47 C LIG 1 12.119 0.882 -1.239 0.00 0.00 +0.068 A ATOM 48 C LIG 1 11.595 1.703 -0.271 0.00 0.00 +0.120 A ATOM 49 N LIG 1 10.316 1.394 0.141 0.00 0.00 -0.233 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 12