REMARK Name = BDB005880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.551 0.115 -0.024 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.101 1.372 -0.215 0.00 0.00 +0.098 A ATOM 3 C LIG 1 -1.820 1.246 -1.408 0.00 0.00 +0.113 A ATOM 4 C LIG 1 -2.454 2.366 -1.965 0.00 0.00 +0.097 A ATOM 5 C LIG 1 -2.330 3.563 -1.285 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -1.652 3.668 -0.111 0.00 0.00 -0.240 NA ATOM 7 CL LIG 1 -3.282 2.072 -3.430 0.00 0.00 -0.079 Cl ATOM 8 N LIG 1 -1.785 -0.053 -1.859 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -1.047 2.595 0.463 0.00 0.00 +0.099 A ATOM 10 C LIG 1 -1.064 -0.720 -0.995 0.00 0.00 +0.200 A ENDROOT BRANCH 10 11 ATOM 11 N LIG 1 -0.787 -2.052 -1.017 0.00 0.00 -0.293 N ATOM 12 C LIG 1 -1.924 -2.889 -0.551 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -1.748 -4.335 -1.034 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.800 -5.080 -0.230 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -2.805 -4.374 1.132 0.00 0.00 +0.004 C ATOM 16 O LIG 1 -1.916 -4.458 -2.443 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 -1.398 -3.300 -3.136 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -1.996 -3.080 0.956 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -0.304 -2.537 -2.353 0.00 0.00 +0.136 C ENDBRANCH 10 11 BRANCH 5 20 ATOM 20 C LIG 1 -2.917 4.851 -1.742 0.00 0.00 +0.203 A ATOM 21 N LIG 1 -3.689 4.949 -2.835 0.00 0.00 -0.270 N ATOM 22 H LIG 1 -3.979 4.234 -3.482 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -4.045 6.236 -2.956 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -4.748 6.701 -3.839 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -3.486 6.939 -1.923 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -2.751 5.989 -1.146 0.00 0.00 -0.053 NA ENDBRANCH 5 20 BRANCH 9 27 ATOM 27 C LIG 1 -0.419 2.843 1.749 0.00 0.00 +0.022 A ATOM 28 C LIG 1 0.679 3.706 1.873 0.00 0.00 +0.033 A ATOM 29 C LIG 1 1.252 3.926 3.121 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 2.616 4.954 3.286 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 0.707 3.285 4.222 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -0.364 2.458 4.154 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -0.911 2.279 2.927 0.00 0.00 +0.120 A ENDBRANCH 9 27 BRANCH 1 34 ATOM 34 C LIG 1 0.437 -0.282 0.965 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 5.841 -0.997 0.060 0.00 0.00 +0.007 C ATOM 36 C LIG 1 4.519 -1.217 0.798 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.380 -1.565 -0.179 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.534 -0.345 -0.528 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.856 0.271 0.713 0.00 0.00 +0.009 C ATOM 40 C LIG 1 2.704 0.076 1.988 0.00 0.00 +0.005 C ATOM 41 C LIG 1 4.192 0.006 1.672 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5