REMARK Name = BDB038003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.954 1.662 -2.219 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.708 1.757 -2.975 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.727 0.659 -2.567 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.516 0.665 -1.041 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.864 0.635 -0.281 0.00 0.00 +0.024 C ATOM 6 C LIG 1 3.080 0.626 -1.207 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.437 4.005 -1.111 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.226 5.079 -1.964 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.126 6.543 -1.886 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.228 4.923 -2.890 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.473 3.812 -2.989 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.720 2.809 -2.131 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.693 2.883 -1.208 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.475 4.088 -0.145 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.487 5.011 0.276 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 9.404 0.501 4.462 0.00 0.00 +0.152 C ATOM 17 N LIG 1 8.803 0.131 3.189 0.00 0.00 -0.311 N ATOM 18 C LIG 1 8.209 1.136 2.369 0.00 0.00 +0.052 A ATOM 19 C LIG 1 7.620 0.765 1.154 0.00 0.00 +0.001 A ATOM 20 C LIG 1 7.031 1.732 0.324 0.00 0.00 +0.033 A ATOM 21 C LIG 1 7.005 3.083 0.686 0.00 0.00 +0.033 A ATOM 22 C LIG 1 7.615 3.447 1.891 0.00 0.00 +0.025 A ATOM 23 C LIG 1 7.636 -0.633 0.738 0.00 0.00 +0.020 A ATOM 24 C LIG 1 8.220 -1.569 1.500 0.00 0.00 +0.039 A ATOM 25 C LIG 1 8.200 2.489 2.728 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.822 -1.210 2.818 0.00 0.00 +0.256 A ATOM 27 O LIG 1 9.305 -2.101 3.515 0.00 0.00 -0.267 OA BRANCH 24 28 ATOM 28 C LIG 1 8.287 -3.019 1.116 0.00 0.00 +0.184 C BRANCH 28 29 ATOM 29 N LIG 1 9.578 -3.460 0.587 0.00 0.00 -0.267 N ATOM 30 N LIG 1 9.763 -4.782 0.362 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 10.992 -4.851 -0.155 0.00 0.00 +0.134 A ATOM 32 C LIG 1 11.583 -3.585 -0.304 0.00 0.00 +0.041 A ATOM 33 C LIG 1 10.639 -2.703 0.167 0.00 0.00 +0.108 A ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -0.397 -0.495 -0.584 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -1.718 -0.459 -1.219 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 -2.402 -1.761 -1.138 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -3.852 -1.706 -1.669 0.00 0.00 +0.120 C ATOM 38 N LIG 1 -4.668 -0.726 -0.926 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -3.928 0.220 -0.079 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -2.582 0.636 -0.726 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 -6.039 -0.903 -0.808 0.00 0.00 +0.031 A ATOM 42 C LIG 1 -6.758 -0.403 0.292 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -8.127 -0.596 0.340 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -9.097 -0.197 1.356 0.00 0.00 +0.255 C ATOM 45 N LIG 1 -10.327 -0.590 0.901 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -10.227 -1.276 -0.280 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -11.100 -1.828 -0.923 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -8.815 0.372 2.393 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -8.815 -1.258 -0.654 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -8.166 -1.769 -1.754 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -6.777 -1.581 -1.820 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 -11.533 -0.488 1.706 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -11.837 -1.846 2.347 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.000 -2.730 2.513 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.128 -2.012 2.798 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.330 -2.899 3.240 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.203 -1.184 2.599 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.319 -1.484 3.014 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.928 0.131 1.906 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.754 0.017 0.944 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9