REMARK Name = BDB052970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.500 0.376 0.587 0.00 0.00 -0.283 NA ATOM 2 C LIG 1 -0.723 0.105 -0.858 0.00 0.00 +0.148 C ATOM 3 C LIG 1 -1.056 1.340 -1.738 0.00 0.00 +0.063 C ATOM 4 C LIG 1 -1.632 2.490 -0.950 0.00 0.00 -0.041 A ATOM 5 C LIG 1 -1.143 2.701 0.350 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -1.621 3.776 1.105 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.584 4.630 0.567 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.065 4.421 -0.727 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.586 3.357 -1.490 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -0.094 1.748 0.872 0.00 0.00 +0.121 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.901 -0.889 -0.983 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.970 -0.539 -0.178 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -2.781 0.238 0.457 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 -1.849 -1.844 -1.752 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.231 -1.152 -0.058 0.00 0.00 +0.052 A ATOM 16 C LIG 1 -5.137 -0.641 0.892 0.00 0.00 +0.064 A ATOM 17 CL LIG 1 -4.710 0.704 1.898 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -6.405 -1.202 1.055 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -6.779 -2.284 0.264 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -8.338 -2.984 0.456 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.899 -2.802 -0.682 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -4.629 -2.237 -0.844 0.00 0.00 +0.026 A ENDBRANCH 12 15 ENDBRANCH 2 11 BRANCH 1 23 ATOM 23 C LIG 1 0.273 -0.654 1.290 0.00 0.00 +0.120 C BRANCH 23 29 ATOM 24 C LIG 1 5.042 0.857 1.978 0.00 0.00 +0.047 C ATOM 25 C LIG 1 4.055 -0.031 1.270 0.00 0.00 -0.008 A ATOM 26 C LIG 1 4.483 -0.940 0.287 0.00 0.00 +0.124 A ATOM 27 C LIG 1 3.542 -1.736 -0.368 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.187 -1.650 -0.037 0.00 0.00 +0.008 A ATOM 29 C LIG 1 1.743 -0.754 0.943 0.00 0.00 -0.033 A ATOM 30 C LIG 1 2.691 0.047 1.594 0.00 0.00 +0.011 A BRANCH 26 31 ATOM 31 O LIG 1 5.828 -0.947 0.027 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 6.380 -2.096 -0.593 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 6.389 -2.091 -2.121 0.00 0.00 +0.343 C ATOM 34 O LIG 1 5.914 -1.223 -2.835 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 6.989 -3.193 -2.642 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 7.344 -3.816 -1.980 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 8