REMARK Name = BDB020378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.731 -0.592 -0.400 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.788 0.167 -1.119 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.147 0.976 -0.308 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.226 0.066 0.309 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -1.920 -0.701 -0.759 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.031 -1.415 -1.702 0.00 0.00 +0.128 C ATOM 7 C LIG 1 0.093 -0.492 -2.228 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.696 -0.666 0.830 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.198 -1.135 -0.523 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -3.661 -2.069 -1.394 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.071 -2.107 -1.165 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -5.193 -1.577 0.272 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -5.132 -2.645 1.373 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -6.432 -0.701 0.459 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -3.988 -0.730 0.422 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -5.660 -3.470 -1.454 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -4.885 -4.639 -1.402 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -5.458 -5.887 -1.656 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.812 -5.983 -1.966 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.595 -4.833 -2.023 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.024 -3.585 -1.768 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 0.560 1.958 0.664 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.254 2.550 1.611 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -1.257 2.533 1.489 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 1.742 2.283 0.539 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 0.257 3.561 2.511 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 0.032 4.903 1.891 0.00 0.00 +0.008 A ATOM 28 S LIG 1 -1.404 5.776 2.200 0.00 0.00 -0.092 S ATOM 29 C LIG 1 -0.916 7.091 1.199 0.00 0.00 +0.023 A ATOM 30 C LIG 1 0.337 6.863 0.629 0.00 0.00 +0.008 A ATOM 31 C LIG 1 0.870 7.852 -0.215 0.00 0.00 +0.119 A ATOM 32 N LIG 1 0.193 8.997 -0.468 0.00 0.00 -0.263 NA ATOM 33 C LIG 1 -1.014 9.179 0.105 0.00 0.00 +0.112 A ATOM 34 C LIG 1 -1.627 8.270 0.946 0.00 0.00 +0.035 A ATOM 35 C LIG 1 0.867 5.593 1.037 0.00 0.00 +0.022 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 36 ATOM 36 C LIG 1 2.834 -1.295 -1.239 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 N LIG 1 2.421 -2.668 -1.629 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 2.116 -3.576 -0.526 0.00 0.00 +0.105 C ATOM 39 C LIG 1 3.378 -3.283 -2.547 0.00 0.00 +0.105 C ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 4.226 -1.051 -0.608 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 4.592 -1.848 0.648 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 5.735 -1.203 1.445 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 5.267 0.026 2.242 0.00 0.00 +0.084 C BRANCH 43 45 ATOM 44 C LIG 1 5.724 1.557 4.036 0.00 0.00 +0.104 C ATOM 45 N LIG 1 6.314 0.562 3.134 0.00 0.00 -0.308 NA ATOM 46 C LIG 1 7.411 1.176 2.383 0.00 0.00 +0.104 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 36 TORSDOF 12