REMARK Name = BDB061803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.177 -1.233 -0.902 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -4.131 -0.219 -0.634 0.00 0.00 -0.298 N ATOM 3 C LIG 1 -2.850 -0.577 -1.091 0.00 0.00 +0.149 A ATOM 4 C LIG 1 -2.719 -1.368 -2.231 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.420 -1.599 -2.635 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -0.332 -1.131 -1.993 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -0.542 -0.386 -0.902 0.00 0.00 +0.221 A ATOM 8 N LIG 1 -3.861 -1.865 -2.922 0.00 0.00 -0.269 N ATOM 9 C LIG 1 -3.717 -2.474 -4.232 0.00 0.00 +0.138 C ATOM 10 N LIG 1 -1.770 -0.096 -0.440 0.00 0.00 -0.197 NA ATOM 11 C LIG 1 -5.131 -1.708 -2.371 0.00 0.00 +0.240 C ATOM 12 O LIG 1 -6.163 -2.017 -2.971 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -6.293 -3.324 0.041 0.00 0.00 +0.006 C ATOM 14 C LIG 1 -5.054 -2.438 0.053 0.00 0.00 +0.028 C ENDBRANCH 1 14 BRANCH 7 15 ATOM 15 N LIG 1 0.505 0.145 -0.165 0.00 0.00 -0.281 N ATOM 16 H LIG 1 0.160 0.690 0.616 0.00 0.00 +0.155 HD BRANCH 15 17 ATOM 17 C LIG 1 1.905 0.117 -0.261 0.00 0.00 +0.076 A ATOM 18 C LIG 1 2.656 0.812 0.714 0.00 0.00 +0.142 A ATOM 19 C LIG 1 4.055 0.811 0.662 0.00 0.00 +0.059 A ATOM 20 C LIG 1 4.742 0.128 -0.354 0.00 0.00 +0.021 A ATOM 21 C LIG 1 3.996 -0.563 -1.314 0.00 0.00 +0.013 A ATOM 22 C LIG 1 2.596 -0.566 -1.266 0.00 0.00 +0.028 A BRANCH 20 23 ATOM 23 C LIG 1 6.209 0.163 -0.363 0.00 0.00 +0.139 A ATOM 24 N LIG 1 6.999 -0.253 -1.409 0.00 0.00 -0.338 N ATOM 25 H LIG 1 6.665 -0.622 -2.286 0.00 0.00 +0.167 HD ATOM 26 C LIG 1 8.317 -0.066 -1.076 0.00 0.00 +0.067 A ATOM 27 C LIG 1 8.277 0.498 0.197 0.00 0.00 +0.102 A ATOM 28 C LIG 1 9.492 0.819 0.829 0.00 0.00 +0.064 A ATOM 29 C LIG 1 10.701 0.560 0.154 0.00 0.00 +0.015 A ATOM 30 C LIG 1 10.699 -0.007 -1.123 0.00 0.00 +0.003 A ATOM 31 C LIG 1 9.501 -0.332 -1.768 0.00 0.00 +0.028 A ATOM 32 N LIG 1 6.971 0.612 0.617 0.00 0.00 -0.227 NA BRANCH 28 33 ATOM 33 C LIG 1 9.501 1.436 2.170 0.00 0.00 +0.244 C ATOM 34 O LIG 1 8.731 2.325 2.505 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 10.445 0.960 3.043 0.00 0.00 -0.325 N ATOM 36 H LIG 1 10.887 0.064 2.894 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 10.349 1.282 3.998 0.00 0.00 +0.145 HD ENDBRANCH 28 33 ENDBRANCH 20 23 BRANCH 18 38 ATOM 38 O LIG 1 1.908 1.458 1.674 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 2.623 2.183 2.668 0.00 0.00 +0.277 C ENDBRANCH 18 38 ENDBRANCH 15 17 ENDBRANCH 7 15 BRANCH 2 40 ATOM 40 C LIG 1 -4.162 0.551 0.611 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 C LIG 1 -5.521 1.173 0.864 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -6.308 0.767 1.953 0.00 0.00 +0.017 A ATOM 43 C LIG 1 -7.570 1.339 2.186 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -8.044 2.320 1.303 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -7.268 2.733 0.220 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -6.014 2.164 0.003 0.00 0.00 +0.005 A BRANCH 43 47 ATOM 47 C LIG 1 -8.415 0.872 3.345 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -7.678 0.586 4.456 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -9.343 1.787 3.743 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -9.108 -0.264 3.056 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 9