REMARK Name = BDB036384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.848 -2.469 0.297 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.520 -3.430 -0.669 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.823 -3.830 -0.888 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.832 -3.241 -0.120 0.00 0.00 +0.024 A ATOM 5 S LIG 1 3.386 -3.845 -0.585 0.00 0.00 -0.096 S ATOM 6 C LIG 1 2.726 -4.878 -1.765 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.544 -2.279 0.878 0.00 0.00 -0.017 A ATOM 8 C LIG 1 1.358 -4.775 -1.829 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.189 -1.941 1.077 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.272 -1.950 0.524 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 C LIG 1 -2.358 -0.409 0.414 0.00 0.00 -0.031 A ATOM 12 C LIG 1 -1.901 0.342 -0.706 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -1.282 -0.273 -1.929 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -1.981 1.750 -0.605 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -1.563 2.714 -1.490 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -1.835 3.903 -0.972 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -2.423 3.697 0.219 0.00 0.00 -0.243 N ATOM 18 C LIG 1 -2.831 4.818 1.024 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -2.536 2.362 0.510 0.00 0.00 +0.131 A ATOM 20 C LIG 1 -3.050 1.658 1.597 0.00 0.00 +0.154 A ATOM 21 C LIG 1 -2.915 0.266 1.530 0.00 0.00 +0.052 A BRANCH 20 22 ATOM 22 O LIG 1 -3.596 2.357 2.631 0.00 0.00 -0.432 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.465 1.631 3.490 0.00 0.00 +0.541 C ATOM 24 F LIG 1 -5.136 2.544 4.237 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -3.715 0.902 4.351 0.00 0.00 -0.166 F ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 10 11 BRANCH 10 26 ATOM 26 C LIG 1 -3.384 -2.642 -0.288 0.00 0.00 +0.133 C BRANCH 26 27 ATOM 27 C LIG 1 -4.767 -2.275 0.199 0.00 0.00 +0.308 C ATOM 28 O LIG 1 -5.059 -2.002 1.355 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.651 -2.338 -0.835 0.00 0.00 -0.465 OA BRANCH 29 31 ATOM 30 C LIG 1 -7.854 -2.112 -1.732 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -7.004 -2.028 -0.479 0.00 0.00 +0.229 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 10 26 ENDBRANCH 1 10 BRANCH 7 32 ATOM 32 C LIG 1 2.609 -1.562 1.685 0.00 0.00 +0.145 C BRANCH 32 33 ATOM 33 N LIG 1 3.344 -0.517 0.905 0.00 0.00 -0.169 NA ATOM 34 S LIG 1 4.750 -0.001 1.691 0.00 0.00 +0.066 S ATOM 35 O LIG 1 5.430 -1.179 2.192 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 4.376 1.066 2.595 0.00 0.00 -0.153 OA ATOM 37 C LIG 1 5.807 0.680 0.477 0.00 0.00 +0.168 A ATOM 38 C LIG 1 5.399 1.053 -0.787 0.00 0.00 +0.242 A ATOM 39 N LIG 1 6.278 1.505 -1.718 0.00 0.00 -0.218 NA ATOM 40 C LIG 1 7.584 1.602 -1.373 0.00 0.00 +0.134 A ATOM 41 C LIG 1 8.069 1.260 -0.126 0.00 0.00 +0.061 A ATOM 42 CL LIG 1 9.735 1.405 0.249 0.00 0.00 -0.082 Cl ATOM 43 O LIG 1 4.139 1.014 -1.284 0.00 0.00 -0.470 OA ATOM 44 C LIG 1 3.098 1.605 -0.506 0.00 0.00 +0.191 C ATOM 45 C LIG 1 7.167 0.786 0.814 0.00 0.00 +0.055 A ATOM 46 C LIG 1 2.438 0.571 0.418 0.00 0.00 +0.154 C BRANCH 44 47 ATOM 47 C LIG 1 3.399 2.971 0.146 0.00 0.00 +0.042 C ATOM 48 C LIG 1 3.708 4.051 -0.886 0.00 0.00 +0.007 C ENDBRANCH 44 47 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 11