REMARK Name = BDB016619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.841 -4.108 -0.161 0.00 0.00 +0.054 C ATOM 2 C LIG 1 1.246 -2.730 0.337 0.00 0.00 +0.191 C ATOM 3 C LIG 1 0.090 -1.749 0.696 0.00 0.00 +0.123 C ATOM 4 N LIG 1 -0.988 -1.476 -0.285 0.00 0.00 -0.276 NA ATOM 5 C LIG 1 -1.529 -0.131 0.041 0.00 0.00 +0.135 C ATOM 6 C LIG 1 -2.420 0.468 -1.022 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.653 0.802 -0.458 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -4.672 1.379 -1.185 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -4.425 1.624 -2.537 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.191 1.292 -3.126 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -5.656 2.341 -3.503 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -3.678 0.462 0.887 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -4.459 0.588 1.513 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -2.175 0.706 -2.365 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.242 0.674 0.301 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.478 -0.120 1.288 0.00 0.00 +0.243 C ATOM 17 O LIG 1 -2.230 -0.523 2.415 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 0.665 -0.336 1.038 0.00 0.00 +0.142 C ATOM 19 N LIG 1 2.047 -0.169 0.621 0.00 0.00 -0.227 N ATOM 20 C LIG 1 2.702 -1.025 -0.220 0.00 0.00 +0.222 A ATOM 21 C LIG 1 3.885 -0.395 -0.489 0.00 0.00 +0.063 A ATOM 22 C LIG 1 3.901 0.820 0.292 0.00 0.00 +0.097 A ATOM 23 C LIG 1 5.003 1.689 0.249 0.00 0.00 +0.045 A ATOM 24 C LIG 1 6.040 1.249 -0.610 0.00 0.00 +0.061 A ATOM 25 C LIG 1 5.974 0.025 -1.366 0.00 0.00 +0.016 A ATOM 26 C LIG 1 4.880 -0.865 -1.337 0.00 0.00 +0.016 A ATOM 27 N LIG 1 2.756 0.916 0.992 0.00 0.00 -0.168 NA ATOM 28 O LIG 1 2.156 -2.170 -0.625 0.00 0.00 -0.471 OA ENDROOT BRANCH 15 29 ATOM 29 C LIG 1 -0.412 2.046 0.938 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.462 3.181 0.111 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.352 3.026 -1.219 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.629 4.462 0.639 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.698 5.837 -0.396 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.749 4.637 2.015 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.703 3.526 2.855 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.537 2.242 2.323 0.00 0.00 +0.007 A ENDBRANCH 15 29 BRANCH 24 37 ATOM 37 C LIG 1 7.274 2.062 -0.765 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.227 1.785 -1.468 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.257 3.187 -0.029 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.115 3.616 -0.230 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 24 37 BRANCH 4 41 ATOM 41 C LIG 1 -1.957 -2.526 -0.585 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.743 -3.099 0.556 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.224 -2.841 0.696 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.743 -4.195 0.268 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 5