REMARK Name = BDB023746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.279 -0.956 -1.163 0.00 0.00 +0.134 C ATOM 2 C LIG 1 1.440 -2.503 -1.100 0.00 0.00 +0.265 C ATOM 3 O LIG 1 2.295 -3.157 -1.682 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 0.425 -3.045 -0.325 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 -0.291 -2.047 0.124 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.156 -0.795 -0.229 0.00 0.00 -0.316 N ATOM 7 H LIG 1 -0.549 -0.111 -0.519 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 0.845 -0.545 -2.572 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.572 -2.260 0.953 0.00 0.00 +0.139 C ATOM 10 N LIG 1 -2.703 -2.418 0.045 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -3.703 -1.530 -0.300 0.00 0.00 +0.225 C ATOM 12 O LIG 1 -4.493 -1.821 -1.203 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.772 -3.800 -0.412 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.009 -4.619 0.644 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -1.549 -3.594 1.691 0.00 0.00 +0.062 C BRANCH 14 16 ATOM 16 O LIG 1 -2.849 -5.575 1.285 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -3.131 -6.213 0.606 0.00 0.00 +0.210 HD ENDBRANCH 14 16 BRANCH 11 18 ATOM 18 C LIG 1 -3.879 -0.244 0.535 0.00 0.00 +0.130 C BRANCH 18 19 ATOM 19 C LIG 1 -2.811 0.767 0.276 0.00 0.00 +0.095 A ATOM 20 N LIG 1 -2.149 0.834 -0.924 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -1.264 1.818 -0.857 0.00 0.00 -0.066 NA ATOM 22 N LIG 1 -1.393 2.398 0.347 0.00 0.00 -0.254 N ATOM 23 C LIG 1 -0.594 3.545 0.688 0.00 0.00 +0.174 C ATOM 24 C LIG 1 -2.313 1.748 1.110 0.00 0.00 +0.134 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 C LIG 1 -5.319 0.336 0.364 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -5.529 1.124 -0.936 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.728 1.207 1.559 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 5 9 BRANCH 1 31 ATOM 28 C LIG 1 4.853 1.192 0.140 0.00 0.00 -0.010 A ATOM 29 C LIG 1 4.888 0.339 -0.968 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.740 -0.349 -1.375 0.00 0.00 +0.007 A ATOM 31 C LIG 1 2.522 -0.207 -0.688 0.00 0.00 -0.016 A ATOM 32 C LIG 1 2.499 0.652 0.424 0.00 0.00 +0.007 A ATOM 33 C LIG 1 3.647 1.341 0.833 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 6.638 3.294 -1.546 0.00 0.00 +0.067 C ATOM 35 C LIG 1 6.847 2.815 -0.153 0.00 0.00 +0.053 A ATOM 36 C LIG 1 6.054 1.918 0.551 0.00 0.00 +0.042 A ATOM 37 S LIG 1 6.704 1.692 2.128 0.00 0.00 -0.075 S ATOM 38 C LIG 1 7.968 2.781 1.750 0.00 0.00 +0.156 A ATOM 39 N LIG 1 7.941 3.306 0.547 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 1 31 TORSDOF 7