REMARK Name = BDB014595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.441 -1.786 0.967 0.00 0.00 +0.324 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 -1.616 -1.261 2.126 0.00 0.00 -0.272 OA ATOM 3 C LIG 1 -1.077 -1.677 1.103 0.00 0.00 +0.251 C ATOM 4 N LIG 1 -1.780 -2.119 0.002 0.00 0.00 -0.310 N ATOM 5 H LIG 1 -1.258 -2.153 -0.869 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 C LIG 1 -3.221 -1.946 -0.099 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -3.595 -0.498 -0.453 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -3.039 -0.191 -1.747 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -3.143 0.768 -1.874 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.125 -0.283 -0.505 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -5.868 -0.640 0.713 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -5.503 0.172 1.890 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.045 1.585 1.870 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -7.203 1.902 1.137 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -7.710 3.208 1.168 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.084 4.188 1.937 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.946 3.873 2.677 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.861 0.858 0.267 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -5.431 2.578 2.648 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.327 -0.562 0.517 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 O LIG 1 0.821 -1.773 -0.408 0.00 0.00 -0.483 OA BRANCH 21 22 ATOM 22 C LIG 1 2.157 -1.859 -0.683 0.00 0.00 +0.122 A ATOM 23 C LIG 1 3.184 -1.962 0.255 0.00 0.00 +0.058 A ATOM 24 C LIG 1 4.518 -2.032 -0.172 0.00 0.00 +0.040 A ATOM 25 C LIG 1 4.823 -2.043 -1.537 0.00 0.00 +0.013 A ATOM 26 C LIG 1 3.798 -1.936 -2.474 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.473 -1.840 -2.045 0.00 0.00 +0.046 A BRANCH 24 28 ATOM 28 C LIG 1 5.574 -2.169 0.857 0.00 0.00 +0.244 C ATOM 29 N LIG 1 6.752 -1.471 0.751 0.00 0.00 -0.311 N ATOM 30 H LIG 1 7.357 -1.652 1.544 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 5.394 -2.916 1.815 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 6.981 -0.220 0.035 0.00 0.00 +0.110 C BRANCH 32 33 ATOM 33 C LIG 1 8.209 -0.308 -0.870 0.00 0.00 +0.075 C BRANCH 33 34 ATOM 34 C LIG 1 8.444 0.957 -1.613 0.00 0.00 +0.060 A ATOM 35 N LIG 1 7.589 1.344 -2.619 0.00 0.00 -0.241 NA ATOM 36 C LIG 1 8.068 2.480 -3.071 0.00 0.00 +0.196 A ATOM 37 N LIG 1 9.199 2.847 -2.400 0.00 0.00 -0.351 N ATOM 38 H LIG 1 9.746 3.679 -2.573 0.00 0.00 +0.166 HD ATOM 39 C LIG 1 9.453 1.884 -1.463 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12