REMARK Name = BDB063315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 0.763 -0.298 0.00 0.00 +0.227 C ATOM 2 N LIG 1 0.253 -0.328 -0.409 0.00 0.00 -0.287 N ATOM 3 C LIG 1 1.631 -0.241 0.103 0.00 0.00 +0.165 C ATOM 4 C LIG 1 2.298 -1.552 -0.336 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.368 -2.123 -1.399 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.008 -1.653 -0.944 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.139 1.815 0.175 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.063 0.688 -0.822 0.00 0.00 +0.072 C ATOM 9 C LIG 1 -2.833 1.969 -0.345 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -2.599 3.184 -1.242 0.00 0.00 +0.001 C ATOM 11 C LIG 1 -3.088 2.946 -2.667 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.103 1.472 -3.058 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -1.978 0.688 -2.383 0.00 0.00 +0.021 C BRANCH 8 17 ATOM 14 C LIG 1 -4.209 -2.639 1.060 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -4.372 -2.379 -0.300 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -3.694 -1.323 -0.919 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -2.823 -0.500 -0.191 0.00 0.00 -0.032 A ATOM 18 C LIG 1 -2.688 -0.761 1.187 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -3.364 -1.821 1.804 0.00 0.00 +0.046 A BRANCH 14 21 ATOM 20 C LIG 1 -4.756 -4.026 2.907 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -4.926 -3.702 1.532 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 8 17 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 1.637 -0.156 1.646 0.00 0.00 +0.239 C ATOM 23 N LIG 1 2.734 0.272 2.336 0.00 0.00 -0.269 N ATOM 24 H LIG 1 2.563 0.292 3.331 0.00 0.00 +0.156 HD ATOM 25 O LIG 1 0.672 -0.528 2.328 0.00 0.00 -0.273 OA BRANCH 23 26 ATOM 26 C LIG 1 3.984 0.697 1.881 0.00 0.00 +0.126 A ATOM 27 N LIG 1 4.278 0.652 0.573 0.00 0.00 -0.229 NA ATOM 28 C LIG 1 5.515 1.083 0.234 0.00 0.00 +0.110 A ATOM 29 C LIG 1 6.446 1.537 1.155 0.00 0.00 +0.084 A ATOM 30 N LIG 1 7.548 1.871 0.417 0.00 0.00 -0.275 N ATOM 31 H LIG 1 8.430 2.245 0.752 0.00 0.00 +0.189 HD ATOM 32 N LIG 1 7.407 1.664 -0.907 0.00 0.00 -0.180 NA ATOM 33 C LIG 1 6.159 1.581 2.514 0.00 0.00 +0.032 A ATOM 34 C LIG 1 6.160 1.188 -1.013 0.00 0.00 +0.162 A ATOM 35 C LIG 1 4.880 1.140 2.861 0.00 0.00 +0.046 A ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 36 ATOM 36 O LIG 1 1.460 -3.535 -1.468 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.384 -3.760 -1.673 0.00 0.00 +0.210 HD ENDBRANCH 5 36 TORSDOF 6