REMARK Name = BDB036113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.985 -0.382 -1.944 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 0.459 -1.359 -2.899 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.639 -2.218 -2.257 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.408 -1.439 -1.184 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.757 -2.083 -0.788 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.429 -1.767 0.575 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -1.016 -1.744 0.287 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -1.464 0.051 -1.529 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.036 0.618 -1.580 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.987 -2.390 1.715 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.363 -2.604 1.847 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -4.872 -3.246 2.925 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -4.024 -3.652 3.895 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -2.711 -3.390 3.751 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -2.143 -2.780 2.698 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.218 -2.125 0.861 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.541 -2.465 0.990 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -7.464 -1.581 1.562 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -8.810 -1.942 1.677 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -9.223 -3.169 1.175 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -10.514 -3.517 1.266 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.322 -4.042 0.568 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -6.975 -3.689 0.470 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -7.052 -0.279 2.112 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.769 0.799 1.244 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.009 -0.202 3.338 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.388 2.061 1.931 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.425 2.976 1.179 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.615 2.843 2.418 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.072 0.742 -0.212 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.162 1.716 -0.657 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.826 0.837 -1.093 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.225 0.239 -2.433 0.00 0.00 +0.088 C BRANCH 33 42 ATOM 34 C LIG 1 8.312 1.046 -0.011 0.00 0.00 +0.095 C ATOM 35 C LIG 1 7.591 1.168 1.317 0.00 0.00 +0.224 C ATOM 36 O LIG 1 8.085 1.317 2.423 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 6.231 1.173 1.088 0.00 0.00 -0.309 N ATOM 38 H LIG 1 5.592 1.207 1.874 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.854 0.841 -0.269 0.00 0.00 +0.036 C ATOM 40 C LIG 1 4.841 -0.326 -0.270 0.00 0.00 +0.026 C ATOM 41 C LIG 1 3.404 0.175 -0.146 0.00 0.00 +0.007 C ATOM 42 C LIG 1 2.993 1.043 -1.355 0.00 0.00 +0.003 C ATOM 43 C LIG 1 4.212 1.730 -2.006 0.00 0.00 +0.007 C ATOM 44 C LIG 1 5.279 2.091 -0.976 0.00 0.00 +0.026 C ATOM 45 C LIG 1 7.198 0.378 -0.869 0.00 0.00 +0.046 C BRANCH 34 46 ATOM 46 C LIG 1 9.582 0.200 0.118 0.00 0.00 +0.178 C BRANCH 46 48 ATOM 47 C LIG 1 10.441 -1.948 0.590 0.00 0.00 +0.194 C ATOM 48 O LIG 1 9.268 -1.178 0.354 0.00 0.00 -0.382 OA ENDBRANCH 46 48 ENDBRANCH 34 46 BRANCH 34 49 ATOM 49 C LIG 1 8.628 2.471 -0.521 0.00 0.00 +0.178 C BRANCH 49 50 ATOM 50 O LIG 1 9.944 2.938 -0.210 0.00 0.00 -0.382 OA ATOM 51 C LIG 1 10.047 3.551 1.070 0.00 0.00 +0.194 C ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 12