REMARK Name = BDB031459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 -0.373 0.511 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -1.315 1.045 0.870 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.043 1.567 0.710 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.372 2.666 1.026 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.793 0.519 0.117 0.00 0.00 +0.045 A ATOM 6 C LIG 1 2.123 0.584 -0.256 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.727 -0.573 -0.787 0.00 0.00 -0.011 A ATOM 8 C LIG 1 1.942 -1.748 -0.915 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.598 -1.788 -0.521 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.031 -0.638 0.003 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.392 -0.663 -0.603 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.529 0.202 -1.708 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.454 -0.061 -2.722 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.250 -1.201 -2.653 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.399 -1.519 -3.893 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.121 -2.084 -1.585 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.195 -1.821 -0.572 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -0.726 -1.252 2.691 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -1.717 -1.131 1.679 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 4.203 -0.545 -1.211 0.00 0.00 +0.114 C ATOM 21 C LIG 1 4.342 0.343 -2.460 0.00 0.00 +0.052 C BRANCH 20 22 ATOM 22 C LIG 1 5.117 -0.166 -0.050 0.00 0.00 +0.006 A ATOM 23 C LIG 1 5.203 -1.010 1.061 0.00 0.00 +0.117 A ATOM 24 N LIG 1 5.976 -0.780 2.148 0.00 0.00 -0.263 NA ATOM 25 C LIG 1 6.700 0.356 2.146 0.00 0.00 +0.111 A ATOM 26 C LIG 1 6.691 1.267 1.105 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.890 1.000 -0.005 0.00 0.00 +0.010 A ENDBRANCH 20 22 BRANCH 20 28 ATOM 28 O LIG 1 4.609 -1.856 -1.643 0.00 0.00 -0.380 OA ATOM 29 H LIG 1 5.582 -1.867 -1.651 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 -2.314 1.720 1.689 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -3.738 1.614 1.192 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -4.121 2.470 0.208 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -5.380 2.337 -0.277 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -6.285 1.391 0.175 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -7.857 1.277 -0.501 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.887 0.532 1.191 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -4.597 0.643 1.710 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7