REMARK Name = BDB053229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.931 0.465 0.883 0.00 0.00 +0.042 A ATOM 2 C LIG 1 2.037 -0.021 0.140 0.00 0.00 +0.010 A ATOM 3 C LIG 1 3.343 0.242 0.617 0.00 0.00 +0.048 A ATOM 4 C LIG 1 4.525 -0.254 -0.138 0.00 0.00 +0.257 A ATOM 5 N LIG 1 4.261 -0.957 -1.290 0.00 0.00 -0.329 N ATOM 6 H LIG 1 5.077 -1.287 -1.793 0.00 0.00 +0.168 HD ATOM 7 C LIG 1 3.007 -1.215 -1.762 0.00 0.00 +0.086 A ATOM 8 O LIG 1 5.673 -0.052 0.240 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.559 0.965 1.794 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.472 1.439 2.513 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.916 -0.791 -1.116 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.174 1.190 2.061 0.00 0.00 +0.024 A ENDROOT BRANCH 1 15 ATOM 13 O LIG 1 -1.743 1.230 2.057 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -1.581 0.622 1.007 0.00 0.00 +0.249 C ATOM 15 N LIG 1 -0.392 0.218 0.431 0.00 0.00 -0.281 N ATOM 16 H LIG 1 -0.486 -0.302 -0.427 0.00 0.00 +0.155 HD BRANCH 14 17 ATOM 17 C LIG 1 -2.794 0.182 0.273 0.00 0.00 +0.050 A ATOM 18 C LIG 1 -3.078 0.519 -1.057 0.00 0.00 +0.025 A ATOM 19 I LIG 1 -1.884 1.791 -2.220 0.00 0.00 -0.043 I ATOM 20 C LIG 1 -4.245 0.028 -1.659 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -5.125 -0.783 -0.938 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.852 -1.102 0.390 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.693 -0.618 0.996 0.00 0.00 +0.014 A ENDBRANCH 14 17 ENDBRANCH 1 15 TORSDOF 2