REMARK Name = BDB047412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.531 0.655 1.647 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.530 2.020 1.393 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.611 2.641 0.856 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.776 1.923 0.545 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.758 0.549 0.829 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.621 -0.073 1.363 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.946 2.586 0.016 0.00 0.00 -0.264 N ATOM 8 C LIG 1 4.212 1.832 -0.126 0.00 0.00 +0.121 C ATOM 9 C LIG 1 5.441 2.760 0.011 0.00 0.00 +0.106 C ATOM 10 N LIG 1 5.385 3.900 -0.903 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 5.381 3.575 -1.870 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 4.164 4.674 -0.642 0.00 0.00 +0.178 C ATOM 13 C LIG 1 2.867 3.848 -0.607 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.829 4.353 -1.041 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.242 1.055 -1.466 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 5.431 0.277 -1.609 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 5.316 -1.030 -1.044 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 6.654 -1.726 -1.071 0.00 0.00 -0.022 A ATOM 19 C LIG 1 7.530 -1.574 -2.156 0.00 0.00 +0.006 A ATOM 20 C LIG 1 8.750 -2.252 -2.187 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.104 -3.099 -1.140 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.237 -3.272 -0.062 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.017 -2.594 -0.030 0.00 0.00 +0.006 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 O LIG 1 -1.559 -0.082 2.157 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.778 0.573 2.509 0.00 0.00 +0.231 C BRANCH 25 26 ATOM 26 C LIG 1 -3.711 0.721 1.306 0.00 0.00 +0.069 C BRANCH 26 27 ATOM 27 C LIG 1 -4.138 -0.629 0.730 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 O LIG 1 -4.890 -1.385 1.682 0.00 0.00 -0.375 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.295 -1.104 1.654 0.00 0.00 +0.198 C BRANCH 29 31 ATOM 30 C LIG 1 -8.158 -1.348 -0.062 0.00 0.00 +0.125 A ATOM 31 C LIG 1 -7.016 -1.877 0.570 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -6.582 -3.172 0.229 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -7.248 -3.915 -0.744 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.363 -3.379 -1.379 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -8.818 -2.103 -1.039 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 -9.713 0.454 -0.247 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -8.543 -0.097 0.345 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13