REMARK Name = BDB021515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.110 -0.091 1.134 0.00 0.00 +0.124 A ATOM 2 C LIG 1 2.419 0.978 0.568 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.038 1.177 0.791 0.00 0.00 +0.136 A ATOM 4 O LIG 1 0.599 2.282 0.120 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 -0.784 2.596 0.125 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -1.308 2.769 1.538 0.00 0.00 +0.149 C ATOM 7 N LIG 1 -1.827 1.505 2.034 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -1.111 0.316 1.989 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -1.652 -0.753 2.283 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.337 0.287 1.615 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.050 -0.794 2.177 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.414 -0.980 1.941 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 4.436 -0.372 0.978 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 5.198 0.499 0.140 0.00 0.00 +0.233 C BRANCH 14 18 ATOM 15 C LIG 1 9.786 1.356 0.079 0.00 0.00 +0.104 C ATOM 16 N LIG 1 8.943 0.538 -0.789 0.00 0.00 -0.305 NA ATOM 17 C LIG 1 7.529 0.939 -0.728 0.00 0.00 +0.091 C ATOM 18 C LIG 1 6.642 -0.016 0.080 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.706 -1.441 -0.501 0.00 0.00 +0.009 C ATOM 20 C LIG 1 8.065 -1.757 -1.126 0.00 0.00 +0.016 C ATOM 21 C LIG 1 9.172 -0.891 -0.533 0.00 0.00 +0.084 C ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 C LIG 1 -3.217 1.484 2.505 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 -4.248 1.349 1.372 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 O LIG 1 -5.529 1.790 1.852 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -6.176 1.334 1.272 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.386 -0.099 0.854 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.547 -0.225 -0.065 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.919 -1.653 -0.185 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -6.989 -1.918 -1.223 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.231 -1.000 -2.260 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -8.204 -1.283 -3.229 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.914 -2.482 -3.183 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.664 -3.402 -2.168 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.490 0.310 -2.291 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.704 -3.124 -1.195 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.234 0.298 -1.407 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 8