REMARK Name = BDB050132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.394 -1.435 -0.733 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -2.506 -2.371 -1.176 0.00 0.00 +0.103 C ATOM 3 N LIG 1 -2.430 -3.666 -0.444 0.00 0.00 -0.304 NA ATOM 4 H LIG 1 -2.487 -3.473 0.555 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -1.103 -4.248 -0.764 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -0.889 -4.391 -2.306 0.00 0.00 +0.100 C ATOM 7 N LIG 1 -2.085 -4.012 -3.088 0.00 0.00 -0.313 NA ATOM 8 H LIG 1 -2.844 -4.588 -2.716 0.00 0.00 +0.122 HD ATOM 9 C LIG 1 0.002 -3.388 -0.104 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -2.443 -2.616 -2.725 0.00 0.00 +0.104 C ATOM 11 C LIG 1 -0.204 -1.882 -0.261 0.00 0.00 -0.029 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.948 -1.030 0.137 0.00 0.00 -0.021 A ATOM 13 C LIG 1 1.366 0.064 -0.631 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.453 0.860 -0.244 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.193 0.552 0.897 0.00 0.00 -0.033 A ATOM 16 C LIG 1 2.804 -0.560 1.656 0.00 0.00 +0.005 A ATOM 17 C LIG 1 1.697 -1.333 1.282 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 C LIG 1 4.379 1.389 1.329 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 5.612 1.290 0.527 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 5.574 2.126 -0.670 0.00 0.00 +0.105 C BRANCH 19 21 ATOM 21 C LIG 1 6.013 -0.098 0.250 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 7.492 -0.243 -0.031 0.00 0.00 +0.023 A ATOM 23 C LIG 1 8.043 -0.324 -1.322 0.00 0.00 +0.083 A ATOM 24 CL LIG 1 7.053 -0.310 -2.742 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 9.433 -0.440 -1.491 0.00 0.00 +0.142 A ATOM 26 F LIG 1 9.973 -0.495 -2.722 0.00 0.00 -0.204 F ATOM 27 C LIG 1 10.291 -0.492 -0.396 0.00 0.00 +0.042 A ATOM 28 C LIG 1 9.754 -0.428 0.890 0.00 0.00 +0.041 A ATOM 29 C LIG 1 8.376 -0.298 1.059 0.00 0.00 +0.129 A ATOM 30 F LIG 1 7.893 -0.273 2.313 0.00 0.00 -0.205 F ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 1 32 ATOM 31 N LIG 1 -2.400 0.649 0.109 0.00 0.00 -0.290 N ATOM 32 C LIG 1 -1.743 -0.001 -0.933 0.00 0.00 +0.245 C ATOM 33 O LIG 1 -1.500 0.515 -2.024 0.00 0.00 -0.270 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.856 -0.011 1.311 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -2.857 0.674 2.657 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -1.907 -0.447 2.399 0.00 0.00 +0.024 C ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 C LIG 1 -2.933 1.990 -0.166 0.00 0.00 +0.143 C BRANCH 37 41 ATOM 38 C LIG 1 -6.734 2.708 -0.170 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -5.371 2.758 0.210 0.00 0.00 -0.004 A ATOM 40 C LIG 1 -4.948 3.621 1.377 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -4.417 1.993 -0.507 0.00 0.00 -0.024 A ATOM 42 C LIG 1 -4.850 1.236 -1.611 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -6.192 1.192 -1.974 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -7.134 1.915 -1.248 0.00 0.00 +0.046 A BRANCH 38 46 ATOM 45 C LIG 1 -8.900 3.686 0.029 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -7.606 3.464 0.577 0.00 0.00 -0.495 OA ENDBRANCH 38 46 ENDBRANCH 37 41 ENDBRANCH 31 37 ENDBRANCH 1 32 TORSDOF 10