REMARK Name = BDB003643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.169 0.091 -0.895 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.676 1.138 -0.037 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.716 1.188 -0.184 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.513 2.101 0.529 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.885 2.983 1.410 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.493 2.960 1.574 0.00 0.00 +0.001 A ATOM 7 N LIG 1 1.061 0.223 -1.107 0.00 0.00 -0.342 N ATOM 8 C LIG 1 -1.278 2.047 0.861 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -0.061 -0.431 -1.542 0.00 0.00 +0.091 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.592 -0.389 -1.125 0.00 0.00 +0.095 C BRANCH 10 13 ATOM 11 C LIG 1 -5.056 0.852 0.813 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -4.582 1.254 -0.545 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.572 0.735 -1.272 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -3.613 1.502 -2.547 0.00 0.00 +0.269 A ATOM 15 O LIG 1 -2.812 1.429 -3.461 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -4.723 2.327 -2.492 0.00 0.00 -0.266 N ATOM 17 H LIG 1 -4.717 3.189 -3.024 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -5.232 2.298 -1.196 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -6.250 2.197 -1.154 0.00 0.00 +0.186 HD ENDBRANCH 10 13 BRANCH 10 20 ATOM 20 C LIG 1 -3.024 -1.487 -0.196 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -4.174 -2.350 -0.589 0.00 0.00 +0.269 A ATOM 22 O LIG 1 -4.929 -2.158 -1.524 0.00 0.00 -0.266 OA ATOM 23 N LIG 1 -4.243 -3.387 0.324 0.00 0.00 -0.266 N ATOM 24 H LIG 1 -5.138 -3.833 0.489 0.00 0.00 +0.190 HD ATOM 25 N LIG 1 -3.399 -3.088 1.386 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -2.837 -3.877 1.716 0.00 0.00 +0.186 HD ATOM 27 C LIG 1 -2.612 -2.015 0.975 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -1.451 -1.607 1.820 0.00 0.00 +0.065 C ENDBRANCH 10 20 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 2.409 -0.030 -1.620 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 3.305 -0.727 -0.612 0.00 0.00 -0.020 A ATOM 31 C LIG 1 4.611 -0.252 -0.281 0.00 0.00 -0.013 A ATOM 32 C LIG 1 5.378 -0.981 0.667 0.00 0.00 -0.018 A ATOM 33 C LIG 1 6.662 -0.543 1.030 0.00 0.00 +0.008 A ATOM 34 C LIG 1 7.216 0.606 0.472 0.00 0.00 +0.001 A ATOM 35 C LIG 1 6.490 1.331 -0.461 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.862 -2.149 1.244 0.00 0.00 +0.008 A ATOM 37 C LIG 1 3.601 -2.619 0.899 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.210 0.908 -0.832 0.00 0.00 +0.009 A ATOM 39 C LIG 1 2.834 -1.920 -0.024 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 5