REMARK Name = BDB005827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.947 0.377 -0.555 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.524 1.636 -0.579 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.441 2.493 -0.375 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.627 3.870 -0.279 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.933 4.298 -0.401 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -3.002 3.489 -0.620 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 0.737 1.803 -0.306 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.820 2.146 -0.730 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.419 0.541 -0.435 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.266 -0.524 -0.467 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.240 -0.642 0.646 0.00 0.00 +0.097 C ATOM 12 C LIG 1 3.577 0.065 0.355 0.00 0.00 +0.096 C ATOM 13 C LIG 1 4.300 -0.104 1.694 0.00 0.00 +0.024 C ATOM 14 C LIG 1 3.199 -0.053 2.764 0.00 0.00 +0.004 C ATOM 15 N LIG 1 4.243 -0.516 -0.819 0.00 0.00 -0.295 N ATOM 16 C LIG 1 5.530 -0.091 -1.155 0.00 0.00 +0.219 C ATOM 17 O LIG 1 6.118 0.746 -0.460 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 3.359 -1.279 -1.718 0.00 0.00 +0.127 C ATOM 19 C LIG 1 1.858 -0.118 2.023 0.00 0.00 +0.024 C ATOM 20 C LIG 1 1.938 -0.669 -1.801 0.00 0.00 +0.127 C BRANCH 16 21 ATOM 21 C LIG 1 6.188 -0.727 -2.415 0.00 0.00 +0.075 C ATOM 22 C LIG 1 6.494 -2.253 -2.379 0.00 0.00 +0.013 C ATOM 23 C LIG 1 7.927 -1.902 -1.946 0.00 0.00 +0.001 C ATOM 24 C LIG 1 7.721 -0.528 -2.604 0.00 0.00 +0.013 C ENDBRANCH 16 21 ENDBRANCH 9 10 BRANCH 5 25 ATOM 25 C LIG 1 -2.248 5.733 -0.306 0.00 0.00 +0.201 A ATOM 26 N LIG 1 -3.519 6.133 -0.442 0.00 0.00 -0.270 N ATOM 27 H LIG 1 -4.321 5.549 -0.612 0.00 0.00 +0.174 HD ATOM 28 C LIG 1 -3.523 7.466 -0.316 0.00 0.00 +0.440 A ATOM 29 O LIG 1 -4.501 8.192 -0.382 0.00 0.00 -0.221 OA ATOM 30 O LIG 1 -2.231 7.883 -0.098 0.00 0.00 -0.295 OA ATOM 31 N LIG 1 -1.419 6.701 -0.099 0.00 0.00 -0.053 NA ENDBRANCH 5 25 BRANCH 8 32 ATOM 32 C LIG 1 -4.015 1.377 -1.025 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -5.001 1.153 -0.055 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -6.128 0.402 -0.375 0.00 0.00 +0.060 A ATOM 35 CL LIG 1 -7.329 0.087 0.809 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -6.249 -0.094 -1.663 0.00 0.00 +0.130 A ATOM 37 N LIG 1 -5.331 0.115 -2.637 0.00 0.00 -0.261 NA ATOM 38 C LIG 1 -4.250 0.857 -2.299 0.00 0.00 +0.120 A ENDBRANCH 8 32 BRANCH 1 39 ATOM 39 C LIG 1 -1.603 -0.918 -0.609 0.00 0.00 +0.128 C BRANCH 39 44 ATOM 40 C LIG 1 -4.197 -3.840 3.301 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.976 -2.611 2.419 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -3.789 -3.004 0.942 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.317 -3.061 0.542 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.610 -1.701 0.722 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -2.220 -0.879 1.875 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -2.802 -1.776 2.959 0.00 0.00 +0.003 C ENDBRANCH 39 44 ENDBRANCH 1 39 TORSDOF 6