REMARK Name = BDB043315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.111 -2.253 0.588 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.900 -2.515 -0.768 0.00 0.00 +0.218 C ATOM 3 N LIG 1 1.329 -2.444 0.480 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.892 -2.115 1.258 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.254 -2.695 -1.797 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 4.214 -1.720 0.279 0.00 0.00 +0.014 C ATOM 7 C LIG 1 3.844 -0.856 -0.911 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.368 -2.302 -0.832 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 4.864 -0.441 -1.916 0.00 0.00 +0.220 C ATOM 10 N LIG 1 5.445 0.798 -1.732 0.00 0.00 -0.297 N ATOM 11 C LIG 1 6.396 1.306 -2.718 0.00 0.00 +0.136 C ATOM 12 C LIG 1 6.396 2.837 -2.724 0.00 0.00 +0.179 C ATOM 13 O LIG 1 6.707 3.425 -1.448 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 6.412 2.577 -0.330 0.00 0.00 +0.179 C ATOM 15 C LIG 1 5.202 1.669 -0.580 0.00 0.00 +0.136 C ATOM 16 O LIG 1 5.162 -1.196 -2.833 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 18 ATOM 17 C LIG 1 5.642 -3.474 1.330 0.00 0.00 +0.004 C ATOM 18 C LIG 1 5.617 -2.218 0.476 0.00 0.00 +0.002 C ENDBRANCH 6 18 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.466 -0.805 0.189 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.752 -0.649 -0.283 0.00 0.00 -0.308 N ATOM 21 H LIG 1 -2.347 -1.460 -0.373 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.290 0.153 0.355 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.326 0.658 -0.646 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 -2.569 1.466 0.678 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 O LIG 1 -1.382 2.229 0.969 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -0.615 1.632 0.823 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.787 2.407 0.721 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -4.998 1.641 0.695 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -5.743 2.269 0.725 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -3.812 3.365 1.933 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 -3.605 2.746 3.334 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -4.680 1.725 3.706 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.590 3.866 4.382 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.543 0.456 -1.575 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -3.188 0.034 -3.026 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -4.407 0.210 -3.962 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -5.125 -1.090 -4.330 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.066 -2.121 -3.218 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.620 -2.484 -2.868 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -2.615 -1.378 -3.186 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 -0.649 -2.547 1.995 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 0.060 -1.792 3.085 0.00 0.00 +0.051 A ATOM 43 N LIG 1 1.113 -2.421 3.740 0.00 0.00 -0.252 NA ATOM 44 C LIG 1 1.615 -1.621 4.657 0.00 0.00 +0.156 A ATOM 45 S LIG 1 0.895 -0.065 4.769 0.00 0.00 -0.084 S ATOM 46 C LIG 1 -0.197 -0.502 3.518 0.00 0.00 +0.070 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 16