REMARK Name = BDB021648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.699 -1.992 2.036 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.482 -2.147 0.830 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.534 -2.514 -0.010 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.432 -2.669 -1.452 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.636 -1.544 -2.080 0.00 0.00 +0.248 C ATOM 6 O LIG 1 0.734 -1.899 -2.132 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.419 -1.896 -0.953 0.00 0.00 +0.133 A ATOM 8 C LIG 1 2.811 -1.833 -1.180 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.741 -1.806 -0.134 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.257 -1.839 1.169 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.882 -1.921 1.404 0.00 0.00 +0.017 A ATOM 12 C LIG 1 0.932 -1.968 0.356 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.744 -3.048 0.633 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.665 -1.985 1.257 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -4.702 -2.658 1.992 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -5.195 -1.935 2.441 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.341 -1.106 0.184 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.258 -0.111 0.787 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.247 0.325 -0.224 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.114 1.487 0.218 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.732 2.305 1.294 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.554 3.371 1.685 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.731 3.647 0.988 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.097 2.862 -0.100 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.475 1.992 2.068 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.294 1.786 -0.483 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.527 1.064 1.295 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 C LIG 1 5.228 -1.776 -0.401 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 N LIG 1 5.835 -0.467 -0.647 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 5.724 0.478 0.471 0.00 0.00 +0.085 C ATOM 31 C LIG 1 6.307 1.862 0.127 0.00 0.00 +0.027 C ATOM 32 C LIG 1 7.259 1.748 -1.065 0.00 0.00 +0.020 C ATOM 33 C LIG 1 8.621 1.095 -0.720 0.00 0.00 +0.169 C ATOM 34 O LIG 1 9.274 2.390 -0.702 0.00 0.00 -0.379 OA ATOM 35 C LIG 1 8.119 2.997 -1.334 0.00 0.00 +0.169 C ATOM 36 C LIG 1 6.546 1.191 -2.305 0.00 0.00 +0.027 C ATOM 37 C LIG 1 5.482 0.153 -1.918 0.00 0.00 +0.085 C ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7