REMARK Name = BDB010400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.323 1.963 -0.342 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.405 0.955 -0.572 0.00 0.00 -0.307 N ATOM 3 C LIG 1 0.808 1.376 -0.074 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.535 2.642 0.425 0.00 0.00 +0.185 A ATOM 5 N LIG 1 1.448 3.451 0.986 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.669 2.899 0.992 0.00 0.00 +0.203 A ATOM 7 N LIG 1 3.032 1.685 0.541 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 2.103 0.869 0.003 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.776 2.979 0.279 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.735 3.739 1.584 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.426 4.964 2.040 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.521 5.406 2.032 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.556 5.499 2.518 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.671 6.606 3.018 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.571 4.589 2.351 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.985 3.438 1.730 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 19 ATOM 17 C LIG 1 -4.349 3.506 -0.489 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.620 2.359 0.223 0.00 0.00 +0.139 C ATOM 19 N LIG 1 -2.618 1.845 -0.742 0.00 0.00 -0.298 N ATOM 20 C LIG 1 -2.907 2.470 -2.054 0.00 0.00 +0.110 C ATOM 21 C LIG 1 -4.315 3.029 -1.931 0.00 0.00 +0.052 C BRANCH 17 23 ATOM 22 C LIG 1 -5.813 4.269 1.206 0.00 0.00 +0.194 C ATOM 23 O LIG 1 -5.703 3.679 -0.083 0.00 0.00 -0.378 OA ENDBRANCH 17 23 ENDBRANCH 1 19 BRANCH 8 24 ATOM 24 N LIG 1 2.453 -0.401 -0.442 0.00 0.00 -0.324 N ATOM 25 H LIG 1 1.737 -1.073 -0.199 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.812 -0.883 -0.155 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.766 -0.379 -1.239 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 3.779 -2.418 -0.069 0.00 0.00 +0.009 C ATOM 29 C LIG 1 5.094 -3.245 0.021 0.00 0.00 +0.005 C ATOM 30 C LIG 1 4.343 -4.373 -0.720 0.00 0.00 +0.001 C ATOM 31 C LIG 1 3.433 -3.279 -1.318 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.704 -0.281 -1.276 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.529 -1.294 -0.459 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -0.752 -1.863 0.738 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -1.581 -2.887 1.512 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -2.061 -4.026 0.604 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -2.927 -5.011 1.385 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.824 -3.472 -0.605 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.001 -2.438 -1.371 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8