REMARK Name = BDB010601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.485 0.095 -0.910 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.752 1.444 -0.810 0.00 0.00 +0.115 A ATOM 3 C LIG 1 2.077 1.487 -0.395 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.751 2.615 -0.121 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 2.015 3.718 -0.278 0.00 0.00 +0.220 A ATOM 6 N LIG 1 0.732 3.786 -0.693 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 2.624 0.245 -0.314 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 0.074 2.643 -0.992 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.659 -0.580 -0.632 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.730 -1.935 -0.726 0.00 0.00 -0.293 N ATOM 11 C LIG 1 2.113 -2.690 0.497 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.589 -3.107 0.458 0.00 0.00 +0.139 C ATOM 13 C LIG 1 3.818 -3.682 1.849 0.00 0.00 +0.033 C ATOM 14 C LIG 1 2.867 -2.905 2.768 0.00 0.00 +0.004 C ATOM 15 O LIG 1 3.859 -4.061 -0.572 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 3.038 -3.839 -1.735 0.00 0.00 +0.179 C ATOM 17 C LIG 1 1.998 -2.024 1.861 0.00 0.00 +0.025 C ATOM 18 C LIG 1 2.557 -2.381 -1.896 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 2.670 5.007 0.026 0.00 0.00 +0.287 A ATOM 20 O LIG 1 3.964 4.936 0.432 0.00 0.00 -0.385 OA ATOM 21 C LIG 1 4.315 6.231 0.641 0.00 0.00 +0.436 A ATOM 22 O LIG 1 5.404 6.627 1.017 0.00 0.00 -0.221 OA ATOM 23 N LIG 1 3.211 6.982 0.348 0.00 0.00 -0.208 N ATOM 24 H LIG 1 3.154 7.990 0.406 0.00 0.00 +0.195 HD ATOM 25 N LIG 1 2.167 6.206 -0.042 0.00 0.00 -0.127 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -1.282 2.804 -1.485 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -2.309 3.274 -0.657 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -3.595 3.428 -1.167 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -4.872 3.975 -0.161 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -3.821 3.114 -2.498 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -2.855 2.672 -3.338 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -1.610 2.551 -2.817 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 -0.765 -0.561 -1.254 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -4.930 -1.426 2.293 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.373 -1.241 0.881 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.622 -2.507 0.435 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.580 -2.187 -0.630 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.476 -1.263 -0.078 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.020 -0.278 0.978 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.502 0.024 0.779 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5