REMARK Name = BDB024646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.686 0.663 0.395 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.641 -0.265 0.234 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.979 -1.691 0.049 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.117 -2.404 1.400 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.005 -2.389 -0.895 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.592 -2.297 -0.366 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.244 -0.888 0.021 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.880 -0.527 0.128 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.228 -1.301 -0.094 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.275 -0.533 0.129 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.875 0.742 0.488 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.509 0.755 0.497 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.457 1.734 0.789 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.809 1.370 0.693 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.236 0.085 0.313 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.583 1.883 0.459 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.712 1.902 0.797 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.520 1.731 2.096 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -3.836 2.517 2.083 0.00 0.00 +0.033 C ATOM 20 C LIG 1 -3.698 3.863 1.369 0.00 0.00 +0.118 C ATOM 21 C LIG 1 -3.306 3.676 -0.105 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -2.569 2.361 -0.391 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 O LIG 1 -2.675 4.600 2.052 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 -2.852 6.010 1.964 0.00 0.00 +0.194 C ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 26 ATOM 25 C LIG 1 8.013 0.951 0.632 0.00 0.00 +0.282 C ATOM 26 O LIG 1 6.911 0.056 0.468 0.00 0.00 -0.453 OA ENDBRANCH 1 26 BRANCH 10 27 ATOM 27 C LIG 1 -2.690 -1.017 -0.012 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 -3.040 -1.297 -1.490 0.00 0.00 +0.135 C BRANCH 28 29 ATOM 29 C LIG 1 -2.607 -2.694 -1.925 0.00 0.00 -0.032 A ATOM 30 C LIG 1 -3.311 -3.840 -1.517 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -2.893 -5.106 -1.930 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -3.770 -6.499 -1.428 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -1.775 -5.251 -2.747 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -1.061 -4.123 -3.147 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.473 -2.853 -2.738 0.00 0.00 +0.004 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.520 -1.028 -1.758 0.00 0.00 +0.313 C ATOM 37 O LIG 1 -5.276 -0.457 -0.984 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.941 -1.414 -2.987 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -4.258 -1.868 -3.520 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 8