REMARK Name = BDB023495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.102 1.014 -0.878 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.405 -0.237 -1.579 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.296 -0.838 -2.129 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.244 -1.861 -2.785 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.137 -0.032 -1.745 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.201 -0.273 -2.007 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.159 0.605 -1.472 0.00 0.00 -0.013 A ATOM 8 C LIG 1 0.710 1.687 -0.673 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.652 1.905 -0.421 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.583 1.043 -0.983 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.621 0.968 0.569 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.785 1.664 0.950 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.283 1.582 2.254 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.634 0.790 3.195 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.258 0.675 4.794 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.491 0.080 2.845 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.992 0.163 1.542 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.270 3.360 -1.508 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.727 2.029 -1.672 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.653 0.390 -1.720 0.00 0.00 +0.111 C ATOM 21 C LIG 1 3.290 1.615 -2.391 0.00 0.00 +0.049 C BRANCH 20 22 ATOM 22 O LIG 1 2.847 -0.707 -2.630 0.00 0.00 -0.382 OA ATOM 23 H LIG 1 3.787 -0.958 -2.525 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.380 0.025 -0.402 0.00 0.00 +0.199 C BRANCH 24 25 ATOM 25 O LIG 1 4.746 -0.311 -0.704 0.00 0.00 -0.373 OA BRANCH 25 26 ATOM 26 C LIG 1 5.499 -0.676 0.460 0.00 0.00 +0.121 C ATOM 27 C LIG 1 6.762 -1.397 -0.001 0.00 0.00 +0.047 C ATOM 28 C LIG 1 7.613 -1.822 1.196 0.00 0.00 +0.083 C ATOM 29 N LIG 1 7.520 -0.914 2.344 0.00 0.00 -0.316 NA ATOM 30 H LIG 1 8.384 -0.959 2.884 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 7.246 0.458 1.937 0.00 0.00 +0.083 C ATOM 32 C LIG 1 5.864 0.563 1.290 0.00 0.00 +0.047 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.760 -0.713 -1.812 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.293 -1.582 -0.692 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -6.381 -1.129 -0.014 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.826 -1.882 1.021 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -6.248 -3.080 1.409 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.868 -3.970 2.738 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -5.153 -3.544 0.694 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.668 -2.789 -0.373 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9