REMARK Name = BDB010587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.789 1.277 -1.021 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.549 0.223 -0.160 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.365 -0.819 -0.544 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.979 -0.349 -1.697 0.00 0.00 +0.184 A ATOM 5 N LIG 1 2.832 -1.065 -2.447 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.037 -2.298 -1.973 0.00 0.00 +0.220 A ATOM 7 N LIG 1 2.504 -2.844 -0.859 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.663 -2.102 -0.103 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.620 0.934 -1.974 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.949 -3.165 -2.749 0.00 0.00 +0.287 A ATOM 11 O LIG 1 4.493 -2.610 -3.863 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 5.271 -3.598 -4.377 0.00 0.00 +0.436 A ATOM 13 O LIG 1 5.948 -3.525 -5.386 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 5.137 -4.669 -3.538 0.00 0.00 -0.208 N ATOM 15 H LIG 1 5.597 -5.562 -3.649 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 4.298 -4.396 -2.505 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.164 -2.732 1.112 0.00 0.00 +0.004 A ATOM 18 C LIG 1 1.566 -2.284 2.380 0.00 0.00 +0.030 A ATOM 19 C LIG 1 1.079 -2.898 3.534 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 1.560 -2.310 5.078 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.202 -3.977 3.448 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.184 -4.452 2.197 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.300 -3.838 1.039 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 1.154 3.605 -0.542 0.00 0.00 +0.104 C ATOM 25 N LIG 1 0.182 2.490 -0.861 0.00 0.00 -0.293 N ATOM 26 C LIG 1 -0.689 2.845 -2.023 0.00 0.00 +0.136 C ATOM 27 C LIG 1 0.035 3.767 -3.013 0.00 0.00 +0.179 C ATOM 28 O LIG 1 0.384 5.034 -2.439 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 0.588 4.968 -1.019 0.00 0.00 +0.182 C BRANCH 24 31 ATOM 30 C LIG 1 0.354 4.072 1.869 0.00 0.00 +0.009 C ATOM 31 C LIG 1 1.499 3.587 0.974 0.00 0.00 +0.006 C ATOM 32 C LIG 1 2.762 4.403 1.268 0.00 0.00 +0.009 C ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.404 0.240 0.936 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -1.675 -0.591 0.685 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.568 0.034 -0.398 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.865 -0.750 -0.590 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -4.636 -0.907 0.726 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -5.900 -1.739 0.514 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.747 -1.538 1.803 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.456 -0.747 1.999 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6