REMARK Name = BDB038915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.379 -0.342 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.825 0.497 -1.019 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.555 0.269 -1.023 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -1.109 -0.845 -0.369 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -0.230 -1.744 0.257 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.150 -1.517 0.266 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.551 -1.087 -0.353 0.00 0.00 +0.096 A ATOM 8 C LIG 1 -3.503 -0.136 0.028 0.00 0.00 +0.074 A ATOM 9 N LIG 1 -3.353 1.152 0.494 0.00 0.00 -0.352 N ATOM 10 H LIG 1 -2.462 1.605 0.645 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.573 1.735 0.740 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.549 0.782 0.447 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -6.907 1.126 0.625 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -7.236 2.406 1.084 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -6.234 3.327 1.363 0.00 0.00 +0.125 A ATOM 16 F LIG 1 -6.573 4.546 1.803 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -4.884 3.019 1.202 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -4.872 -0.402 0.013 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -5.303 -1.675 -0.390 0.00 0.00 +0.045 A ATOM 20 CA LIG 1 -4.316 -2.594 -0.732 0.00 0.00 +0.149 A ATOM 21 N LIG 1 -2.986 -2.321 -0.712 0.00 0.00 -0.238 NA BRANCH 20 22 ATOM 22 C LIG 1 -4.674 -3.986 -1.153 0.00 0.00 +0.355 C ATOM 23 O LIG 1 -3.907 -4.884 -1.452 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 OXT LIG 1 -6.007 -4.201 -1.183 0.00 0.00 -0.476 OA ATOM 25 HXT LIG 1 -6.072 -5.136 -1.472 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 4 7 BRANCH 1 27 ATOM 26 C LIG 1 3.739 -0.726 -1.613 0.00 0.00 +0.157 C ATOM 27 N LIG 1 3.110 -0.233 -0.364 0.00 0.00 -0.206 N BRANCH 27 28 ATOM 28 S LIG 1 3.673 1.293 0.182 0.00 0.00 +0.074 S ATOM 29 O LIG 1 2.997 1.644 1.414 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 3.688 2.200 -0.949 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 5.362 0.934 0.618 0.00 0.00 +0.109 A ATOM 32 C LIG 1 5.613 0.087 1.702 0.00 0.00 +0.030 A ATOM 33 C LIG 1 6.932 -0.197 2.062 0.00 0.00 +0.021 A ATOM 34 C LIG 1 7.994 0.370 1.345 0.00 0.00 +0.052 A ATOM 35 C LIG 1 7.731 1.224 0.266 0.00 0.00 +0.021 A ATOM 36 C LIG 1 6.413 1.512 -0.099 0.00 0.00 +0.030 A BRANCH 34 37 ATOM 37 C LIG 1 9.348 0.077 1.716 0.00 0.00 +0.099 C ATOM 38 N LIG 1 10.444 -0.163 2.012 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 7