REMARK Name = BDB037288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.947 -0.437 2.413 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.883 -1.446 2.300 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.113 0.389 1.678 0.00 0.00 +0.192 A ATOM 4 C LIG 1 0.897 -0.087 0.814 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.473 1.056 0.293 0.00 0.00 +0.173 A ATOM 6 C LIG 1 2.540 1.060 -0.614 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.064 -0.191 -1.020 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.476 -1.355 -0.520 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.844 -2.780 -0.726 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.600 -3.456 -0.149 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.954 -2.552 0.775 0.00 0.00 -0.491 OA ATOM 12 O LIG 1 0.833 2.142 0.802 0.00 0.00 -0.353 OA ATOM 13 C LIG 1 1.412 -1.305 0.380 0.00 0.00 +0.138 A ATOM 14 N LIG 1 -0.173 1.724 1.661 0.00 0.00 -0.060 NA BRANCH 7 15 ATOM 15 C LIG 1 4.242 -0.229 -1.966 0.00 0.00 +0.179 C BRANCH 15 16 ATOM 16 N LIG 1 5.459 0.252 -1.325 0.00 0.00 -0.267 N ATOM 17 N LIG 1 5.889 1.510 -1.552 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 7.008 1.597 -0.828 0.00 0.00 +0.134 A ATOM 19 C LIG 1 7.304 0.399 -0.153 0.00 0.00 +0.041 A ATOM 20 C LIG 1 6.286 -0.459 -0.500 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -2.256 0.076 3.304 0.00 0.00 +0.077 S ATOM 22 O LIG 1 -1.791 1.023 4.297 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -2.965 -1.118 3.716 0.00 0.00 -0.150 OA BRANCH 21 28 ATOM 24 C LIG 1 -5.918 3.038 -0.531 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.969 2.318 0.383 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -4.575 1.002 0.102 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -3.708 0.312 0.959 0.00 0.00 +0.148 A ATOM 28 C LIG 1 -3.291 0.929 2.142 0.00 0.00 +0.150 A ATOM 29 C LIG 1 -3.687 2.239 2.437 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -4.521 2.930 1.558 0.00 0.00 +0.005 A BRANCH 27 31 ATOM 31 O LIG 1 -3.326 -0.975 0.693 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.772 -1.178 -0.618 0.00 0.00 +0.342 C BRANCH 32 33 ATOM 33 C LIG 1 -3.577 -2.179 -1.432 0.00 0.00 +0.424 C ATOM 34 F LIG 1 -2.976 -2.392 -2.629 0.00 0.00 -0.167 F ATOM 35 F LIG 1 -4.827 -1.737 -1.686 0.00 0.00 -0.167 F ATOM 36 F LIG 1 -3.667 -3.375 -0.813 0.00 0.00 -0.167 F ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 8