REMARK Name = BDB023687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.786 -1.103 0.226 0.00 0.00 +0.134 C ATOM 2 C LIG 1 1.363 -1.594 1.648 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.761 -2.613 2.198 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 0.405 -0.738 2.176 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 0.220 0.203 1.293 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.997 0.133 0.158 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.490 0.325 -0.710 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 1.298 -2.091 -0.832 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -0.842 1.294 1.433 0.00 0.00 +0.140 C ATOM 10 N LIG 1 -2.122 0.780 0.941 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -2.339 0.611 -0.408 0.00 0.00 +0.236 C ATOM 12 O LIG 1 -1.395 0.752 -1.201 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -3.056 0.600 2.045 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -2.225 0.775 3.319 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -1.103 1.708 2.876 0.00 0.00 +0.062 C BRANCH 11 16 ATOM 16 C LIG 1 -3.720 0.218 -0.964 0.00 0.00 +0.171 C ATOM 17 C LIG 1 -4.060 -1.301 -0.986 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -4.486 -1.710 -2.414 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -2.921 -2.231 -0.554 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -5.258 -1.434 -0.036 0.00 0.00 +0.025 C ATOM 21 C LIG 1 -5.964 -0.094 -0.134 0.00 0.00 +0.110 C ATOM 22 N LIG 1 -4.861 0.894 -0.263 0.00 0.00 -0.169 NA BRANCH 22 23 ATOM 23 S LIG 1 -5.368 2.396 -0.868 0.00 0.00 +0.030 S ATOM 24 O LIG 1 -6.422 2.865 0.006 0.00 0.00 -0.158 OA ATOM 25 O LIG 1 -5.591 2.242 -2.289 0.00 0.00 -0.158 OA ATOM 26 C LIG 1 -3.951 3.447 -0.621 0.00 0.00 +0.215 C ENDBRANCH 22 23 ENDBRANCH 11 16 BRANCH 14 27 ATOM 27 O LIG 1 -2.972 1.336 4.387 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -3.307 2.208 4.117 0.00 0.00 +0.210 HD ENDBRANCH 14 27 ENDBRANCH 5 9 BRANCH 1 32 ATOM 29 C LIG 1 6.070 -0.349 -0.189 0.00 0.00 -0.010 A ATOM 30 C LIG 1 5.140 0.637 -0.534 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.766 0.404 -0.398 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.280 -0.820 0.095 0.00 0.00 -0.016 A ATOM 33 C LIG 1 4.225 -1.807 0.429 0.00 0.00 +0.007 A ATOM 34 C LIG 1 5.598 -1.574 0.292 0.00 0.00 +0.009 A BRANCH 29 37 ATOM 35 C LIG 1 7.719 0.445 -2.855 0.00 0.00 +0.067 C ATOM 36 C LIG 1 8.235 0.255 -1.473 0.00 0.00 +0.053 A ATOM 37 C LIG 1 7.502 -0.100 -0.347 0.00 0.00 +0.042 A ATOM 38 S LIG 1 8.554 -0.208 1.011 0.00 0.00 -0.075 S ATOM 39 C LIG 1 9.873 0.219 0.009 0.00 0.00 +0.156 A ATOM 40 N LIG 1 9.594 0.438 -1.256 0.00 0.00 -0.252 NA ENDBRANCH 29 37 ENDBRANCH 1 32 TORSDOF 6