REMARK Name = BDB023766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.601 -1.678 1.531 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.281 -1.703 0.342 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.237 -0.704 0.373 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.118 -0.552 -0.774 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.835 -1.482 -1.762 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.497 -1.549 -3.035 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.117 -2.925 -3.558 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.740 -3.191 -2.963 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.796 -2.411 -1.681 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.004 0.293 -0.852 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.096 -0.010 1.607 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -1.990 -2.560 -0.673 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.082 -0.646 2.307 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.780 1.177 2.093 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -4.441 1.189 3.321 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -4.453 0.079 4.090 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -5.106 2.341 3.751 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -5.931 2.331 5.271 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -5.115 3.504 2.960 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -4.444 3.515 1.729 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -3.784 2.343 1.308 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -4.371 4.691 0.809 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -3.752 4.639 -0.246 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -5.011 5.834 1.172 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -5.574 5.878 2.015 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -5.034 6.600 0.514 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -5.786 4.624 3.403 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -6.189 4.400 4.266 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.540 -2.603 1.902 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.903 -1.664 0.153 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.031 -1.651 -0.383 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.843 -2.168 1.438 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.820 -2.317 2.187 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 4.380 -0.556 -0.706 0.00 0.00 +0.127 A ATOM 35 N LIG 1 4.159 0.127 -1.847 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.903 0.161 -2.337 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.729 0.826 -3.496 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.812 -0.436 -1.729 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.246 -0.336 -2.461 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 2.018 -1.095 -0.515 0.00 0.00 +0.060 A ATOM 41 C LIG 1 3.321 -1.157 -0.014 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 6.715 -0.985 -2.511 0.00 0.00 +0.030 C ATOM 43 C LIG 1 6.852 -0.454 -1.088 0.00 0.00 +0.097 C ATOM 44 N LIG 1 5.682 -0.683 -0.185 0.00 0.00 -0.308 N ATOM 45 C LIG 1 5.785 0.081 1.096 0.00 0.00 +0.135 C ATOM 46 C LIG 1 7.213 0.584 1.337 0.00 0.00 +0.179 C ATOM 47 O LIG 1 7.686 1.444 0.286 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 7.282 1.022 -1.032 0.00 0.00 +0.182 C ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7