REMARK Name = BDB020679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.948 -0.284 -0.059 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.425 -0.033 0.413 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.841 1.416 0.460 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.194 -1.096 0.792 0.00 0.00 +0.044 A ATOM 5 N LIG 1 0.599 -2.390 0.763 0.00 0.00 -0.317 N ATOM 6 C LIG 1 -0.707 -2.628 0.330 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.983 -3.976 0.419 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.170 -4.581 0.936 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 0.336 -6.413 1.282 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.120 -3.615 1.147 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -1.478 -1.520 -0.104 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -2.919 1.033 0.267 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -2.976 0.550 1.157 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -1.835 0.815 -0.544 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -1.575 1.458 -1.553 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -3.836 2.129 0.058 0.00 0.00 +0.145 C BRANCH 16 23 ATOM 17 C LIG 1 -9.293 0.246 0.755 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -7.898 0.712 0.474 0.00 0.00 +0.016 A ATOM 19 N LIG 1 -7.080 0.926 1.556 0.00 0.00 -0.326 N ATOM 20 H LIG 1 -7.423 0.760 2.495 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 -5.776 1.343 1.474 0.00 0.00 +0.254 A ATOM 22 O LIG 1 -5.083 1.477 2.478 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 -5.238 1.601 0.098 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -6.046 1.378 -0.964 0.00 0.00 -0.039 A ATOM 25 C LIG 1 -5.647 1.552 -2.404 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -7.414 0.921 -0.759 0.00 0.00 +0.024 A ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 27 ATOM 27 C LIG 1 2.666 -1.002 1.234 0.00 0.00 +0.101 C ATOM 28 C LIG 1 2.681 -0.695 2.744 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 N LIG 1 3.478 -0.066 0.417 0.00 0.00 -0.291 NA ATOM 30 C LIG 1 3.578 -0.485 -1.004 0.00 0.00 +0.104 C ATOM 31 C LIG 1 4.989 -0.871 -1.491 0.00 0.00 +0.123 C ATOM 32 N LIG 1 5.982 0.160 -1.194 0.00 0.00 -0.297 N ATOM 33 C LIG 1 7.063 0.325 -2.040 0.00 0.00 +0.241 C ATOM 34 O LIG 1 7.268 -0.402 -3.016 0.00 0.00 -0.273 OA ATOM 35 C LIG 1 5.737 0.962 0.005 0.00 0.00 +0.123 C ATOM 36 C LIG 1 4.795 0.251 0.995 0.00 0.00 +0.104 C BRANCH 33 37 ATOM 37 C LIG 1 8.043 1.462 -1.729 0.00 0.00 +0.251 C BRANCH 37 38 ATOM 38 O LIG 1 8.999 1.639 -2.769 0.00 0.00 -0.386 OA ATOM 39 H LIG 1 8.922 0.843 -3.335 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 7