REMARK Name = BDB062391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.165 0.117 -1.054 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.246 0.505 -1.406 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -1.936 1.069 -2.191 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.274 0.146 -0.496 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.527 -0.118 0.679 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.626 0.759 -0.959 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 -3.723 2.250 -0.632 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -3.173 3.124 -1.296 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.503 2.461 0.462 0.00 0.00 -0.464 OA BRANCH 9 11 ATOM 10 C LIG 1 -5.827 4.460 0.135 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -4.661 3.826 0.870 0.00 0.00 +0.229 C ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -4.612 0.401 -2.077 0.00 0.00 +0.069 C BRANCH 12 13 ATOM 13 C LIG 1 -6.060 0.481 -1.662 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -6.602 -0.467 -0.783 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.938 -0.381 -0.388 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.744 0.649 -0.867 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.216 1.594 -1.744 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.880 1.512 -2.140 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 1.088 -0.192 0.026 0.00 0.00 -0.297 N ATOM 20 H LIG 1 0.692 -0.384 0.948 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.425 0.139 -0.028 0.00 0.00 +0.285 C ATOM 22 O LIG 1 2.982 0.624 -1.002 0.00 0.00 -0.267 OA BRANCH 21 23 ATOM 23 C LIG 1 3.187 -0.147 1.273 0.00 0.00 +0.250 C ATOM 24 O LIG 1 2.565 0.071 2.313 0.00 0.00 -0.282 OA BRANCH 23 25 ATOM 25 C LIG 1 4.543 -0.696 1.247 0.00 0.00 +0.060 A ATOM 26 C LIG 1 5.142 -1.529 0.234 0.00 0.00 +0.011 A ATOM 27 C LIG 1 6.445 -1.811 0.642 0.00 0.00 +0.048 A ATOM 28 C LIG 1 7.327 -2.608 -0.099 0.00 0.00 +0.026 A ATOM 29 C LIG 1 6.863 -3.144 -1.302 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.567 -2.892 -1.740 0.00 0.00 +0.001 A ATOM 31 N LIG 1 6.639 -1.176 1.842 0.00 0.00 -0.354 N ATOM 32 H LIG 1 7.495 -1.211 2.377 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 4.701 -2.093 -0.985 0.00 0.00 +0.011 A ATOM 34 C LIG 1 5.507 -0.504 2.236 0.00 0.00 +0.059 A BRANCH 34 35 ATOM 35 C LIG 1 5.495 0.251 3.486 0.00 0.00 -0.001 A ATOM 36 C LIG 1 6.337 1.360 3.644 0.00 0.00 +0.010 A ATOM 37 C LIG 1 6.352 2.070 4.847 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.529 1.675 5.900 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.689 0.573 5.751 0.00 0.00 +0.001 A ATOM 40 C LIG 1 4.674 -0.138 4.549 0.00 0.00 +0.010 A ENDBRANCH 34 35 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 0.344 -0.812 -2.269 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 0.402 -2.330 -1.985 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -0.906 -2.893 -1.430 0.00 0.00 +0.007 C ATOM 44 C LIG 1 0.768 -3.075 -3.274 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 13