REMARK Name = BDB005053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.743 0.997 -3.071 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.676 -0.042 -3.067 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.950 0.128 -3.641 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -3.279 1.361 -4.218 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -2.353 2.400 -4.231 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.091 2.217 -3.663 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.094 -0.170 -1.830 0.00 0.00 +0.248 C ATOM 8 N LIG 1 0.544 0.902 -2.505 0.00 0.00 -0.282 N ATOM 9 H LIG 1 1.134 1.714 -2.620 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 0.577 -1.267 -1.644 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 5.238 0.403 -0.306 0.00 0.00 +0.145 C ATOM 12 C LIG 1 4.215 1.567 -0.263 0.00 0.00 +0.063 C ATOM 13 C LIG 1 2.825 1.259 -0.762 0.00 0.00 -0.011 C ATOM 14 C LIG 1 2.499 0.089 -1.344 0.00 0.00 +0.033 C ATOM 15 C LIG 1 3.486 -0.964 -1.471 0.00 0.00 +0.011 C ATOM 16 C LIG 1 4.735 -0.835 -0.999 0.00 0.00 +0.005 C BRANCH 11 17 ATOM 17 O LIG 1 5.557 0.059 1.049 0.00 0.00 -0.372 OA BRANCH 17 18 ATOM 18 C LIG 1 6.901 -0.386 1.224 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 C LIG 1 7.145 -0.675 2.704 0.00 0.00 +0.043 C BRANCH 19 20 ATOM 20 C LIG 1 6.293 -1.855 3.200 0.00 0.00 +0.086 C BRANCH 20 22 ATOM 21 C LIG 1 7.810 -2.648 4.949 0.00 0.00 +0.104 C ATOM 22 N LIG 1 6.453 -2.231 4.614 0.00 0.00 -0.308 NA ATOM 23 C LIG 1 5.978 -1.194 5.527 0.00 0.00 +0.104 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -3.957 -1.001 -3.609 0.00 0.00 +0.138 C BRANCH 24 25 ATOM 25 N LIG 1 -4.518 -1.173 -2.272 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -3.794 -1.058 -1.567 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -5.629 -0.376 -1.928 0.00 0.00 +0.130 A ATOM 28 C LIG 1 -6.163 -0.460 -0.622 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -7.267 0.368 -0.336 0.00 0.00 +0.088 A ATOM 30 C LIG 1 -7.804 0.311 0.967 0.00 0.00 +0.063 A ATOM 31 C LIG 1 -7.275 -0.556 1.944 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -6.200 -1.378 1.647 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -7.786 1.172 -1.292 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -7.229 1.138 -2.507 0.00 0.00 +0.223 A ATOM 35 C LIG 1 -5.650 -1.330 0.375 0.00 0.00 +0.013 A ATOM 36 N LIG 1 -6.181 0.402 -2.872 0.00 0.00 -0.220 NA BRANCH 30 37 ATOM 37 C LIG 1 -8.967 1.142 1.410 0.00 0.00 +0.244 C ATOM 38 O LIG 1 -9.514 0.956 2.492 0.00 0.00 -0.270 OA ATOM 39 N LIG 1 -9.411 2.134 0.585 0.00 0.00 -0.325 N ATOM 40 H LIG 1 -10.249 2.633 0.842 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 -9.056 2.206 -0.365 0.00 0.00 +0.145 HD ENDBRANCH 30 37 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11