REMARK Name = BDB024943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.269 -0.020 0.451 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.171 -0.738 -0.042 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.466 -2.085 -0.554 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.249 -3.152 0.523 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.699 -2.356 -1.844 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.206 -2.245 -1.617 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.839 -1.026 -0.816 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.491 -0.598 -0.794 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.419 -1.120 -1.467 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -0.625 -0.395 -1.115 0.00 0.00 +0.139 A ATOM 11 N LIG 1 -0.264 0.616 -0.250 0.00 0.00 -0.322 N ATOM 12 C LIG 1 1.101 0.485 -0.024 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.011 1.192 0.763 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.346 0.761 0.745 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.792 -0.313 -0.042 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.365 -0.530 0.676 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.055 1.713 0.303 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.481 1.380 0.763 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.158 2.590 1.409 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.152 3.799 0.471 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -1.733 4.143 0.009 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.040 2.938 -0.627 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.813 4.992 1.120 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.820 5.552 0.720 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.186 5.421 2.230 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.727 6.182 2.531 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -2.055 -0.756 -1.718 0.00 0.00 +0.121 C ATOM 28 C LIG 1 -2.026 -1.067 -3.220 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -2.632 0.213 -2.743 0.00 0.00 +0.041 C BRANCH 27 30 ATOM 30 N LIG 1 -2.939 -1.595 -0.815 0.00 0.00 -0.257 N ATOM 31 N LIG 1 -2.603 -1.873 0.465 0.00 0.00 -0.170 NA ATOM 32 C LIG 1 -3.623 -2.599 0.945 0.00 0.00 +0.093 A ATOM 33 C LIG 1 -4.630 -2.734 -0.073 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.844 -3.401 0.026 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -6.000 -3.972 1.306 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.028 -3.866 2.352 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.803 -3.176 2.212 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.173 -2.075 -1.178 0.00 0.00 +0.118 A ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 40 ATOM 39 C LIG 1 7.197 2.061 1.022 0.00 0.00 +0.282 C ATOM 40 O LIG 1 6.057 1.320 0.586 0.00 0.00 -0.453 OA ENDBRANCH 1 40 TORSDOF 6