REMARK Name = BDB024508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.992 0.289 -1.125 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.033 -0.529 -0.502 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.373 -1.928 -0.140 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.381 -1.976 1.022 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.176 -2.805 0.260 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.977 -2.504 -0.608 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.631 -1.058 -0.409 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.293 -0.623 -0.307 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.143 -1.364 -0.337 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.857 -0.514 -0.205 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.384 0.781 -0.091 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.000 0.725 -0.155 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.005 1.694 -0.101 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.331 1.256 -0.211 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.666 -0.096 -0.371 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.827 1.442 -1.509 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.142 2.022 0.050 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.985 2.088 1.330 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.717 3.427 1.459 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.518 3.808 0.205 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.649 3.732 -1.056 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.942 2.384 -1.210 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.781 2.977 0.069 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.137 2.061 0.791 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.551 3.367 -0.964 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.326 2.766 -0.930 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.184 0.416 -1.974 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.181 -0.361 -1.317 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.288 -0.953 -0.192 0.00 0.00 +0.079 C BRANCH 29 30 ATOM 30 C LIG 1 -2.608 -1.746 1.077 0.00 0.00 +0.043 C BRANCH 30 31 ATOM 31 C LIG 1 -4.038 -2.231 1.083 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -5.068 -1.403 1.546 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -6.392 -1.845 1.529 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.698 -3.115 1.047 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.681 -3.945 0.578 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.356 -3.504 0.593 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7