REMARK Name = BDB021406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.150 -0.310 0.766 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.669 1.003 0.660 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.364 1.254 0.203 0.00 0.00 -0.027 A ATOM 4 C LIG 1 -0.194 2.666 0.043 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -1.719 2.612 0.296 0.00 0.00 +0.119 C ATOM 6 N LIG 1 -2.399 1.591 -0.497 0.00 0.00 -0.294 N ATOM 7 C LIG 1 -1.812 0.350 -0.703 0.00 0.00 +0.247 C ATOM 8 O LIG 1 -2.352 -0.566 -1.315 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.100 3.167 -1.385 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.400 3.676 1.047 0.00 0.00 +0.017 C ATOM 11 C LIG 1 -0.441 0.151 -0.153 0.00 0.00 +0.041 A ATOM 12 C LIG 1 0.041 -1.161 -0.029 0.00 0.00 +0.014 A ATOM 13 C LIG 1 1.330 -1.394 0.445 0.00 0.00 +0.014 A ENDROOT BRANCH 1 20 ATOM 14 C LIG 1 5.957 0.410 -0.653 0.00 0.00 +0.121 C ATOM 15 C LIG 1 6.597 -0.383 0.504 0.00 0.00 +0.054 C ATOM 16 C LIG 1 5.739 -1.566 0.987 0.00 0.00 +0.079 C ATOM 17 N LIG 1 4.362 -1.366 0.574 0.00 0.00 -0.291 N ATOM 18 C LIG 1 4.349 -1.600 -0.863 0.00 0.00 +0.079 C ATOM 19 C LIG 1 5.199 -2.871 -0.988 0.00 0.00 +0.024 C ATOM 20 C LIG 1 3.520 -0.526 1.282 0.00 0.00 +0.247 C ATOM 21 O LIG 1 3.856 0.055 2.311 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 6.118 -2.850 0.239 0.00 0.00 +0.024 C ATOM 23 C LIG 1 5.033 -0.417 -1.571 0.00 0.00 +0.054 C BRANCH 14 25 ATOM 24 C LIG 1 7.614 2.117 -0.855 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.953 1.025 -1.481 0.00 0.00 -0.380 OA ENDBRANCH 14 25 ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 C LIG 1 -3.697 1.907 -1.111 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 -4.924 1.985 -0.168 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -5.688 0.659 0.118 0.00 0.00 +0.088 C ATOM 29 N LIG 1 -6.251 0.086 -1.132 0.00 0.00 -0.307 NA ATOM 30 H LIG 1 -7.268 0.065 -1.033 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 -5.826 -1.297 -1.381 0.00 0.00 +0.117 C ATOM 32 C LIG 1 -6.022 -2.168 -0.167 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -5.573 -1.673 1.068 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -5.677 -2.455 2.219 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.250 -3.725 2.143 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.703 -4.218 0.918 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.584 -3.445 -0.239 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.936 -0.307 1.068 0.00 0.00 +0.056 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 O LIG 1 -4.610 2.669 1.052 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -3.997 2.096 1.542 0.00 0.00 +0.210 HD ENDBRANCH 27 39 ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 6