REMARK Name = BDB052138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.920 -0.299 0.129 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.053 -1.177 0.757 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.202 -0.705 1.339 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.609 -1.826 2.303 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.994 -3.076 1.683 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.319 -2.564 1.111 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.639 0.896 0.029 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.284 -0.430 0.309 0.00 0.00 +0.101 A ATOM 9 S LIG 1 2.270 -1.128 -1.269 0.00 0.00 -0.050 S ATOM 10 C LIG 1 3.728 -0.331 -1.633 0.00 0.00 +0.132 A ATOM 11 C LIG 1 4.162 0.414 -0.548 0.00 0.00 +0.123 A ATOM 12 C LIG 1 5.370 1.108 -0.739 0.00 0.00 +0.101 A ATOM 13 N LIG 1 6.014 0.987 -1.937 0.00 0.00 -0.230 NA ATOM 14 C LIG 1 5.466 0.237 -2.914 0.00 0.00 +0.128 A ATOM 15 C LIG 1 6.226 0.141 -4.202 0.00 0.00 +0.088 C ATOM 16 N LIG 1 4.327 -0.462 -2.828 0.00 0.00 -0.224 NA ATOM 17 N LIG 1 3.331 0.333 0.568 0.00 0.00 -0.238 NA BRANCH 12 18 ATOM 18 C LIG 1 6.005 1.947 0.290 0.00 0.00 +0.003 A ATOM 19 C LIG 1 5.266 2.643 1.264 0.00 0.00 +0.010 A ATOM 20 C LIG 1 5.895 3.439 2.228 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.281 3.563 2.237 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.038 2.893 1.282 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.405 2.099 0.320 0.00 0.00 +0.010 A ENDBRANCH 12 18 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -2.258 -0.883 -0.389 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -2.977 -0.031 -1.464 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -2.106 0.189 -2.710 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -2.896 0.836 -3.851 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.990 1.793 -3.376 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.675 2.384 -2.009 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.557 1.299 -0.935 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.072 -2.116 0.788 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -3.125 -1.115 0.761 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.309 -0.345 1.403 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.130 -3.006 -0.054 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.991 -2.039 2.034 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -6.294 -2.792 1.776 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -5.710 -0.428 3.724 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -5.211 -0.607 2.367 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -5.889 -0.219 1.707 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7