REMARK Name = BDB061886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.249 -1.937 0.262 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.171 -2.362 0.675 0.00 0.00 +0.238 C ATOM 3 N LIG 1 2.188 -2.241 -0.251 0.00 0.00 -0.288 N ATOM 4 C LIG 1 3.577 -2.560 0.130 0.00 0.00 +0.162 C ATOM 5 C LIG 1 4.331 -2.596 -1.204 0.00 0.00 +0.033 C ATOM 6 C LIG 1 3.252 -2.915 -2.228 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.039 -2.169 -1.697 0.00 0.00 +0.109 C ATOM 8 O LIG 1 1.394 -2.741 1.830 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 4.208 -1.487 1.040 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.636 -0.237 0.920 0.00 0.00 -0.310 N ATOM 11 H LIG 1 2.988 -0.105 0.152 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 5.223 -1.695 1.699 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 4.219 0.963 1.521 0.00 0.00 +0.082 C ATOM 14 C LIG 1 5.402 1.491 0.675 0.00 0.00 +0.058 C ATOM 15 C LIG 1 4.688 2.387 -0.294 0.00 0.00 -0.042 A ATOM 16 C LIG 1 3.418 2.727 0.189 0.00 0.00 -0.042 A ATOM 17 C LIG 1 2.577 3.555 -0.532 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.028 4.047 -1.759 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.306 3.716 -2.238 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.150 2.881 -1.502 0.00 0.00 +0.004 A ATOM 21 C LIG 1 3.178 2.105 1.534 0.00 0.00 +0.058 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 -2.534 -2.519 1.109 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -1.173 -2.472 1.271 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -0.753 -2.733 2.161 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.088 -2.111 0.086 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.311 -3.130 2.296 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -3.749 -4.538 1.895 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -5.215 -2.652 3.760 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -4.424 -2.220 2.620 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -5.021 -2.121 1.796 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 31 ATOM 31 C LIG 1 -0.303 -0.403 0.174 0.00 0.00 +0.136 C BRANCH 31 32 ATOM 32 N LIG 1 -1.516 0.084 -0.464 0.00 0.00 -0.309 N ATOM 33 H LIG 1 -2.352 -0.484 -0.325 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -1.655 1.412 -0.795 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -0.739 2.222 -0.696 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.997 1.859 -1.270 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -3.267 3.234 -1.265 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -4.511 3.693 -1.704 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -5.486 2.807 -2.168 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -5.212 1.441 -2.183 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -3.973 0.966 -1.740 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 S LIG 1 -4.831 5.430 -1.727 0.00 0.00 +0.147 S ATOM 43 F LIG 1 -3.418 6.158 -1.816 0.00 0.00 -0.056 F ATOM 44 O LIG 1 -5.383 5.786 -0.437 0.00 0.00 -0.138 OA ATOM 45 O LIG 1 -5.502 5.740 -2.974 0.00 0.00 -0.138 OA ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10