REMARK Name = BDB018043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.139 -0.285 0.463 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 0.295 0.949 -0.234 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.734 2.071 0.674 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.027 2.469 0.323 0.00 0.00 +0.040 A ATOM 5 C LIG 1 2.698 3.479 0.978 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.026 4.112 2.024 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.723 3.729 2.392 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 2.807 5.382 2.885 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 2.501 1.702 -0.731 0.00 0.00 -0.283 N ATOM 10 H LIG 1 3.419 1.768 -1.145 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.066 2.697 1.714 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.565 0.753 -1.135 0.00 0.00 +0.243 C ATOM 13 O LIG 1 1.722 -0.053 -2.040 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.964 1.265 -1.078 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.497 -0.130 -1.464 0.00 0.00 +0.104 C ATOM 16 C LIG 1 -2.962 -0.271 -1.110 0.00 0.00 +0.225 C ATOM 17 O LIG 1 -3.812 0.493 -1.544 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -3.128 -1.385 -0.280 0.00 0.00 -0.270 N ATOM 19 C LIG 1 -1.875 -2.071 -0.071 0.00 0.00 +0.133 C ATOM 20 C LIG 1 -0.779 -1.127 -0.553 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -0.795 2.268 -2.208 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.077 3.624 -1.967 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.498 3.996 -0.748 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -0.921 4.589 -2.963 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.264 6.246 -2.641 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -0.477 4.217 -4.229 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -0.186 2.879 -4.489 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.341 1.914 -3.489 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 18 29 ATOM 29 C LIG 1 -4.363 -1.885 0.227 0.00 0.00 +0.036 A ATOM 30 C LIG 1 -5.572 -1.197 0.050 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -6.780 -1.698 0.554 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -6.795 -2.897 1.264 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -5.609 -3.610 1.442 0.00 0.00 +0.017 A ATOM 34 C LIG 1 -4.407 -3.103 0.930 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 -8.083 -3.404 1.784 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -9.120 -3.380 1.147 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -7.987 -3.862 3.051 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -7.144 -3.648 3.493 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 18 29 BRANCH 1 39 ATOM 39 C LIG 1 0.738 -0.924 1.441 0.00 0.00 +0.121 C BRANCH 39 42 ATOM 40 C LIG 1 4.481 -1.367 0.813 0.00 0.00 +0.121 A ATOM 41 C LIG 1 3.254 -0.851 1.238 0.00 0.00 +0.050 A ATOM 42 C LIG 1 2.045 -1.515 0.972 0.00 0.00 -0.030 A ATOM 43 C LIG 1 2.098 -2.746 0.308 0.00 0.00 +0.005 A ATOM 44 C LIG 1 3.320 -3.272 -0.114 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.509 -2.582 0.132 0.00 0.00 +0.045 A BRANCH 40 46 ATOM 46 O LIG 1 5.563 -0.590 1.122 0.00 0.00 -0.492 OA BRANCH 46 48 ATOM 47 C LIG 1 7.887 -0.073 1.188 0.00 0.00 +0.048 C ATOM 48 C LIG 1 6.845 -1.080 0.734 0.00 0.00 +0.225 C ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 8