REMARK Name = BDB048942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.388 -0.365 -0.803 0.00 0.00 +0.129 A ATOM 2 C LIG 1 0.553 -1.202 -0.202 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.234 -2.165 -0.962 0.00 0.00 -0.027 A ATOM 4 C LIG 1 0.973 -2.255 -2.337 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.045 -1.402 -2.939 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.630 -0.451 -2.175 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.990 0.576 0.003 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -5.556 -1.285 -0.209 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.630 -0.100 -0.215 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -5.106 1.222 -0.344 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -4.188 2.288 -0.337 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.818 2.052 -0.225 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.348 0.747 -0.134 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.246 -0.323 -0.109 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -6.581 1.546 -0.451 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -7.197 1.826 0.918 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -8.663 2.129 0.795 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -9.332 2.158 -0.223 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -9.226 2.386 1.992 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -10.166 2.566 1.783 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 2.261 -3.056 -0.311 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 3.508 -2.347 -0.125 0.00 0.00 -0.306 N ATOM 23 H LIG 1 3.893 -1.912 -0.948 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 3.853 -1.832 1.106 0.00 0.00 +0.261 C ATOM 25 O LIG 1 3.185 -2.030 2.115 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 5.053 -1.020 1.108 0.00 0.00 +0.103 A ATOM 27 N LIG 1 6.055 -1.046 0.164 0.00 0.00 -0.351 N ATOM 28 H LIG 1 6.078 -1.666 -0.633 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 7.052 -0.150 0.478 0.00 0.00 +0.048 A ATOM 30 C LIG 1 6.693 0.457 1.678 0.00 0.00 +0.002 A ATOM 31 C LIG 1 7.551 1.423 2.237 0.00 0.00 +0.031 A ATOM 32 C LIG 1 8.743 1.750 1.574 0.00 0.00 +0.060 A ATOM 33 C LIG 1 9.081 1.123 0.370 0.00 0.00 +0.061 A ATOM 34 CL LIG 1 10.541 1.492 -0.483 0.00 0.00 -0.082 Cl ATOM 35 CL LIG 1 9.756 2.945 2.308 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 8.238 0.158 -0.199 0.00 0.00 +0.047 A ATOM 37 C LIG 1 5.449 -0.105 2.069 0.00 0.00 +0.041 A ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9