REMARK Name = BDB014012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.093 -0.813 -0.790 0.00 0.00 +0.160 C ATOM 2 C LIG 1 2.375 0.305 -0.039 0.00 0.00 +0.240 C ATOM 3 O LIG 1 2.850 0.692 1.040 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.204 0.845 -0.572 0.00 0.00 -0.265 N ATOM 5 C LIG 1 0.706 0.612 -1.910 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.787 -0.610 -2.613 0.00 0.00 -0.026 A ATOM 7 C LIG 1 0.241 -0.688 -3.924 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.369 0.395 -4.544 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.453 1.592 -3.864 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.329 -1.936 -2.130 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.075 1.692 -2.574 0.00 0.00 +0.024 A ATOM 12 C LIG 1 2.129 -1.983 -0.849 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 5.337 -1.852 -0.590 0.00 0.00 +0.230 C ATOM 14 N LIG 1 4.294 -1.161 -0.029 0.00 0.00 -0.303 N ATOM 15 H LIG 1 4.394 -0.694 0.868 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 5.260 -2.330 -1.724 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 6.571 -2.093 0.323 0.00 0.00 +0.137 C ATOM 18 C LIG 1 6.974 -0.856 1.121 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 8.547 -3.497 0.097 0.00 0.00 +0.101 C ATOM 20 N LIG 1 7.711 -2.488 -0.539 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 7.320 -2.880 -1.405 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.554 1.884 0.262 0.00 0.00 +0.149 C BRANCH 22 23 ATOM 23 C LIG 1 -0.943 1.688 0.478 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -1.884 2.758 0.441 0.00 0.00 -0.013 A ATOM 25 C LIG 1 -3.267 2.478 0.653 0.00 0.00 -0.012 A ATOM 26 C LIG 1 -4.189 3.552 0.583 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -3.787 4.863 0.333 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.446 5.142 0.150 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.687 1.145 0.933 0.00 0.00 -0.014 A ATOM 30 C LIG 1 -2.732 0.123 0.999 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -1.512 4.106 0.205 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -1.387 0.391 0.785 0.00 0.00 +0.006 A BRANCH 29 33 ATOM 33 C LIG 1 -5.155 0.817 1.161 0.00 0.00 +0.196 C BRANCH 33 34 ATOM 34 O LIG 1 -5.357 -0.556 1.507 0.00 0.00 -0.373 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.722 -0.974 1.454 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -7.541 -0.362 2.587 0.00 0.00 +0.037 C ATOM 37 C LIG 1 -6.720 -2.494 1.567 0.00 0.00 +0.037 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8