REMARK Name = BDB022967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.436 -1.922 -0.883 0.00 0.00 +0.220 C ATOM 2 N LIG 1 0.587 -1.095 -1.352 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.374 0.086 -2.212 0.00 0.00 +0.078 C ATOM 4 C LIG 1 0.294 -0.310 -3.691 0.00 0.00 +0.028 C ATOM 5 C LIG 1 1.449 1.154 -1.948 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.830 0.586 -1.925 0.00 0.00 -0.005 A ATOM 7 C LIG 1 3.067 -0.746 -1.642 0.00 0.00 +0.067 A ATOM 8 N LIG 1 4.316 -1.262 -1.601 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 5.344 -0.433 -1.820 0.00 0.00 +0.216 A ATOM 10 N LIG 1 5.206 0.874 -2.081 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.952 1.356 -2.124 0.00 0.00 +0.120 A ATOM 12 C LIG 1 1.925 -1.706 -1.397 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -0.195 -3.065 -0.489 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -3.274 -1.902 1.765 0.00 0.00 -0.300 NA ATOM 15 C LIG 1 -2.219 -0.888 1.679 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -1.943 -0.267 0.285 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -1.863 -1.351 -0.825 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -2.898 -2.478 -0.643 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -3.025 -2.975 0.797 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -2.825 0.947 -0.009 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -3.857 0.952 -0.959 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.639 2.096 -1.183 0.00 0.00 -0.050 A ATOM 23 C LIG 1 -5.730 2.075 -2.214 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.363 3.266 -0.470 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -3.338 3.285 0.471 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.579 2.138 0.700 0.00 0.00 +0.004 A ENDBRANCH 16 20 BRANCH 14 27 ATOM 27 C LIG 1 -4.654 -1.401 1.697 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 -5.041 -0.404 2.800 0.00 0.00 +0.174 C BRANCH 28 30 ATOM 29 C LIG 1 -6.858 0.809 3.686 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -6.445 -0.136 2.709 0.00 0.00 -0.382 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 14 27 ENDBRANCH 1 17 BRANCH 9 31 ATOM 31 N LIG 1 6.604 -1.015 -1.784 0.00 0.00 -0.308 N ATOM 32 H LIG 1 6.473 -1.890 -1.282 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 7.608 -0.183 -1.130 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 C LIG 1 7.474 -0.012 0.360 0.00 0.00 +0.080 A ATOM 35 N LIG 1 7.622 -1.061 1.186 0.00 0.00 -0.175 NA ATOM 36 N LIG 1 7.410 -0.543 2.409 0.00 0.00 -0.274 N ATOM 37 C LIG 1 7.483 -1.403 3.566 0.00 0.00 +0.172 C ATOM 38 C LIG 1 7.136 0.792 2.395 0.00 0.00 +0.108 A ATOM 39 C LIG 1 7.164 1.170 1.074 0.00 0.00 +0.046 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 8