REMARK Name = BDB026971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.433 0.534 2.027 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 0.512 -0.383 1.202 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.641 -0.742 0.363 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.903 -0.060 0.289 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.702 -0.743 -0.627 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -4.008 -0.345 -0.946 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -4.543 0.794 -0.314 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -3.750 1.490 0.609 0.00 0.00 +0.009 A ATOM 9 N LIG 1 -1.967 -1.807 -1.091 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -2.304 -2.488 -1.759 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -2.445 1.080 0.916 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -0.726 -1.814 -0.510 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -5.911 1.242 -0.617 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -6.306 1.528 -1.929 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -7.606 1.946 -2.165 0.00 0.00 +0.111 A ATOM 16 N LIG 1 -8.534 2.094 -1.198 0.00 0.00 -0.263 NA ATOM 17 C LIG 1 -8.141 1.816 0.062 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -6.863 1.395 0.397 0.00 0.00 +0.028 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 1.837 -1.180 1.036 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 1.799 -2.511 1.775 0.00 0.00 -0.023 A ATOM 21 C LIG 1 2.358 -3.654 1.177 0.00 0.00 +0.005 A ATOM 22 C LIG 1 2.340 -4.885 1.836 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.775 -4.989 3.104 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.236 -3.861 3.720 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.253 -2.629 3.064 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 3.001 -0.390 1.524 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 2.717 0.001 2.428 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 3.357 0.728 0.640 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 4.151 0.277 -0.595 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 4.566 1.453 -1.448 0.00 0.00 -0.046 A ATOM 31 C LIG 1 3.693 1.974 -2.413 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.071 3.072 -3.189 0.00 0.00 +0.020 A ATOM 33 C LIG 1 5.322 3.656 -3.001 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 5.787 5.008 -3.957 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 6.197 3.152 -2.042 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.820 2.054 -1.265 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8