REMARK Name = BDB010638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.016 0.312 -0.277 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.361 0.413 -0.457 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.739 1.689 -0.062 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.400 2.205 0.530 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.468 3.400 1.135 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.686 4.065 1.102 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.853 3.668 0.539 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.896 2.461 -0.070 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.440 1.346 0.419 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.912 -2.664 0.616 0.00 0.00 +0.040 C ATOM 11 C LIG 1 3.615 -2.328 -0.109 0.00 0.00 +0.140 C ATOM 12 C LIG 1 3.171 -0.824 -0.028 0.00 0.00 +0.135 C ATOM 13 N LIG 1 1.833 -0.701 -0.685 0.00 0.00 -0.289 N ATOM 14 C LIG 1 1.547 -1.669 -1.745 0.00 0.00 +0.136 C ATOM 15 C LIG 1 2.819 -2.261 -2.373 0.00 0.00 +0.179 C ATOM 16 O LIG 1 3.717 -2.862 -1.441 0.00 0.00 -0.373 OA BRANCH 12 17 ATOM 17 C LIG 1 4.199 0.197 -0.530 0.00 0.00 -0.025 A ATOM 18 C LIG 1 5.288 0.538 0.294 0.00 0.00 +0.005 A ATOM 19 C LIG 1 6.252 1.463 -0.116 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.139 2.082 -1.355 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.055 1.787 -2.176 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.093 0.861 -1.763 0.00 0.00 +0.005 A ENDBRANCH 12 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -0.721 5.398 1.746 0.00 0.00 +0.220 A ATOM 24 N LIG 1 -1.858 6.112 1.709 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -2.730 5.853 1.278 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -1.619 7.261 2.354 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -2.419 8.167 2.522 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -0.319 7.249 2.794 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 0.239 5.999 2.370 0.00 0.00 -0.051 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.154 2.112 -0.705 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.289 2.055 -2.099 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -4.518 1.726 -2.664 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -4.695 1.629 -4.368 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.587 1.469 -1.821 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.505 1.527 -0.471 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.299 1.861 0.051 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.305 -0.644 -0.779 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -2.058 -1.217 0.442 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.151 -2.057 1.368 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -1.222 -3.548 1.056 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.646 -4.110 1.225 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -2.834 -4.753 2.600 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.730 -3.045 0.985 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.279 -2.022 -0.049 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6