REMARK Name = BDB007215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.386 -0.852 0.311 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.665 -1.742 -0.740 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.747 -1.855 -1.790 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.552 -1.123 -1.766 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -2.535 -1.205 -2.875 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.098 -1.141 -2.361 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -0.889 -0.358 -1.208 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -1.981 0.542 -0.755 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.234 -1.789 -2.955 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.272 -0.257 -0.699 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.189 -0.134 0.347 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.058 1.826 -1.612 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.281 2.370 -2.053 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.321 3.551 -2.804 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.140 4.216 -3.115 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.191 5.666 -4.037 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.920 3.715 -2.676 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.881 2.536 -1.924 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.371 -0.344 -0.513 0.00 0.00 +0.037 A ATOM 20 C LIG 1 1.582 -0.547 -1.183 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.808 -0.504 -0.505 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.871 -0.267 0.875 0.00 0.00 -0.027 A ATOM 23 C LIG 1 1.662 -0.079 1.552 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.436 -0.117 0.869 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 4.236 -0.232 1.562 0.00 0.00 +0.103 C ATOM 26 C LIG 1 4.213 -0.235 3.096 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 N LIG 1 5.064 0.886 1.050 0.00 0.00 -0.295 N ATOM 28 C LIG 1 6.204 0.747 0.257 0.00 0.00 +0.219 C ATOM 29 O LIG 1 6.744 1.731 -0.257 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 6.812 -0.645 0.069 0.00 0.00 +0.078 C ATOM 31 C LIG 1 7.449 -1.140 1.382 0.00 0.00 +0.028 C ATOM 32 C LIG 1 8.826 -1.773 1.183 0.00 0.00 +0.081 C ATOM 33 N LIG 1 8.794 -2.686 0.050 0.00 0.00 -0.316 NA ATOM 34 H LIG 1 9.677 -3.192 -0.022 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 8.516 -2.005 -1.216 0.00 0.00 +0.081 C ATOM 36 C LIG 1 7.854 -0.636 -1.060 0.00 0.00 +0.028 C ENDBRANCH 28 30 BRANCH 27 37 ATOM 37 C LIG 1 4.589 2.255 1.290 0.00 0.00 +0.105 C ATOM 38 C LIG 1 5.422 2.982 2.337 0.00 0.00 +0.024 C ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 39 ATOM 39 O LIG 1 -6.841 -2.441 -0.658 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 -7.039 -3.500 -1.584 0.00 0.00 +0.277 C ENDBRANCH 2 39 BRANCH 1 41 ATOM 41 O LIG 1 -6.213 -0.692 1.395 0.00 0.00 -0.485 OA BRANCH 41 42 ATOM 42 C LIG 1 -7.471 -0.073 1.059 0.00 0.00 +0.170 C ATOM 43 C LIG 1 -7.415 1.373 1.550 0.00 0.00 +0.052 C BRANCH 42 45 ATOM 44 C LIG 1 -9.979 -0.417 1.425 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -8.571 -0.880 1.763 0.00 0.00 +0.041 C ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 10