REMARK Name = BDB042395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.245 0.672 0.356 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -0.524 -0.456 0.022 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -1.923 -0.422 0.060 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.587 0.784 0.395 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.825 1.910 0.727 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.429 1.851 0.713 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.005 0.793 0.374 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.640 1.181 1.658 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.386 2.530 1.562 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.435 2.558 0.518 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.774 3.933 0.164 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.046 1.761 -0.667 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.528 1.512 -0.811 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 4.552 0.522 0.256 0.00 0.00 +0.033 A ATOM 15 C LIG 1 3.803 0.153 -0.860 0.00 0.00 +0.024 A ATOM 16 C LIG 1 2.403 0.201 -0.824 0.00 0.00 +0.010 A ATOM 17 C LIG 1 1.716 0.621 0.324 0.00 0.00 -0.018 A ATOM 18 C LIG 1 2.479 0.990 1.441 0.00 0.00 +0.010 A ATOM 19 C LIG 1 3.878 0.940 1.408 0.00 0.00 +0.024 A BRANCH 14 21 ATOM 20 C LIG 1 6.839 0.138 -0.705 0.00 0.00 +0.217 C ATOM 21 N LIG 1 5.961 0.499 0.306 0.00 0.00 -0.285 N ATOM 22 H LIG 1 6.375 0.783 1.185 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 6.539 -0.206 -1.841 0.00 0.00 -0.275 OA BRANCH 20 24 ATOM 24 C LIG 1 8.286 0.246 -0.241 0.00 0.00 +0.096 C BRANCH 24 26 ATOM 25 C LIG 1 9.311 -1.807 -1.322 0.00 0.00 +0.004 C ATOM 26 C LIG 1 9.300 -0.287 -1.252 0.00 0.00 +0.006 C ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 3 27 ATOM 27 N LIG 1 -2.731 -1.530 -0.313 0.00 0.00 -0.296 N ATOM 28 H LIG 1 -3.694 -1.290 -0.055 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 -2.508 -2.907 -0.047 0.00 0.00 +0.148 A ATOM 30 C LIG 1 -3.453 -3.809 -0.548 0.00 0.00 +0.102 A ATOM 31 C LIG 1 -3.229 -5.124 -0.161 0.00 0.00 +0.155 A ATOM 32 CL LIG 1 -4.330 -6.380 -0.597 0.00 0.00 -0.060 Cl ATOM 33 N LIG 1 -2.167 -5.571 0.531 0.00 0.00 -0.222 NA ATOM 34 C LIG 1 -1.301 -4.622 0.886 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -1.417 -3.312 0.634 0.00 0.00 -0.219 NA BRANCH 30 36 ATOM 36 N LIG 1 -4.636 -3.363 -1.190 0.00 0.00 -0.353 N ATOM 37 H LIG 1 -4.461 -2.518 -1.733 0.00 0.00 +0.143 HD ATOM 38 H LIG 1 -5.075 -4.096 -1.744 0.00 0.00 +0.143 HD ENDBRANCH 30 36 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 8