REMARK Name = BDB018029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.875 0.997 -0.589 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.342 -0.407 -0.472 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.028 -0.775 0.842 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.319 -1.243 0.575 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.194 -1.650 1.561 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.737 -1.595 2.876 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.441 -1.145 3.174 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.777 -2.086 4.157 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.575 -1.217 -0.783 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.450 -1.452 -1.227 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.576 -0.733 2.153 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.501 -0.708 -1.503 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.512 -0.539 -2.713 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.081 -1.284 -0.716 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.101 -0.386 -0.282 0.00 0.00 +0.102 C ATOM 16 C LIG 1 1.758 -0.863 1.014 0.00 0.00 +0.221 C ATOM 17 O LIG 1 1.766 -2.049 1.337 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.428 0.103 1.748 0.00 0.00 -0.297 N ATOM 19 C LIG 1 2.413 1.493 1.335 0.00 0.00 +0.109 C ATOM 20 C LIG 1 0.995 1.873 0.952 0.00 0.00 +0.038 C ATOM 21 C LIG 1 0.558 1.051 -0.264 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 0.114 -1.833 -2.128 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.119 -3.195 -2.376 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.514 -3.986 -1.366 0.00 0.00 -0.204 F ATOM 25 C LIG 1 0.041 -3.736 -3.653 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.243 -5.411 -3.938 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 0.432 -2.921 -4.712 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.650 -1.562 -4.491 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.489 -1.021 -3.212 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 1 30 ATOM 30 C LIG 1 -1.705 2.073 -0.044 0.00 0.00 +0.121 C BRANCH 30 33 ATOM 31 C LIG 1 -5.492 2.325 -0.506 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -4.231 2.160 0.075 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -3.058 2.248 -0.692 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -3.170 2.531 -2.058 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -4.424 2.699 -2.644 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.584 2.595 -1.871 0.00 0.00 +0.045 A BRANCH 31 38 ATOM 37 C LIG 1 -7.845 2.369 -0.178 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -6.541 2.194 0.361 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 18 39 ATOM 39 C LIG 1 3.338 -0.300 2.816 0.00 0.00 +0.142 C BRANCH 39 40 ATOM 40 C LIG 1 4.776 -0.319 2.351 0.00 0.00 -0.030 A ATOM 41 C LIG 1 5.651 0.725 2.681 0.00 0.00 +0.006 A ATOM 42 C LIG 1 6.973 0.709 2.229 0.00 0.00 +0.015 A ATOM 43 C LIG 1 7.437 -0.350 1.440 0.00 0.00 +0.059 A ATOM 44 C LIG 1 6.568 -1.395 1.106 0.00 0.00 +0.015 A ATOM 45 C LIG 1 5.246 -1.377 1.558 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 C LIG 1 8.847 -0.321 0.984 0.00 0.00 +0.337 C ATOM 47 O LIG 1 9.655 0.557 1.226 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 9.181 -1.392 0.243 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 10.123 -1.242 0.020 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 8