REMARK Name = BDB020536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.010 -3.696 -2.233 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -2.095 -3.597 -0.713 0.00 0.00 +0.171 C ATOM 3 N LIG 1 -1.247 -2.532 -0.204 0.00 0.00 -0.318 N ATOM 4 C LIG 1 0.027 -2.763 0.246 0.00 0.00 +0.064 A ATOM 5 C LIG 1 0.484 -1.530 0.654 0.00 0.00 +0.094 A ATOM 6 N LIG 1 -0.473 -0.570 0.437 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 0.598 -4.120 0.187 0.00 0.00 +0.163 C ATOM 8 N LIG 1 -0.457 -5.087 0.458 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -0.039 -6.398 0.919 0.00 0.00 +0.132 C ATOM 10 C LIG 1 -1.521 -1.193 -0.070 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -1.730 -4.948 -0.092 0.00 0.00 +0.238 C ATOM 12 O LIG 1 -2.543 -5.875 -0.118 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 1.791 -1.237 1.215 0.00 0.00 +0.011 A ATOM 14 C LIG 1 2.678 -0.312 0.593 0.00 0.00 +0.010 A ATOM 15 C LIG 1 3.938 -0.073 1.171 0.00 0.00 +0.072 A ATOM 16 N LIG 1 4.836 0.766 0.633 0.00 0.00 -0.246 NA ATOM 17 C LIG 1 4.537 1.435 -0.514 0.00 0.00 +0.083 A ATOM 18 C LIG 1 3.311 1.308 -1.150 0.00 0.00 +0.044 A ATOM 19 C LIG 1 4.280 -0.734 2.342 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.410 -1.626 2.968 0.00 0.00 +0.003 A ATOM 21 C LIG 1 2.393 0.405 -0.589 0.00 0.00 +0.022 A ATOM 22 C LIG 1 2.165 -1.875 2.405 0.00 0.00 +0.011 A BRANCH 17 23 ATOM 23 C LIG 1 5.626 2.270 -0.994 0.00 0.00 +0.038 A ATOM 24 C LIG 1 6.452 3.008 -0.168 0.00 0.00 +0.118 A ATOM 25 N LIG 1 7.360 3.620 -0.977 0.00 0.00 -0.274 N ATOM 26 C LIG 1 8.427 4.503 -0.573 0.00 0.00 +0.172 C ATOM 27 N LIG 1 7.204 3.323 -2.280 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 6.154 2.494 -2.285 0.00 0.00 +0.144 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 2.927 2.068 -2.381 0.00 0.00 +0.374 C ATOM 30 F LIG 1 3.483 1.548 -3.510 0.00 0.00 -0.204 F ATOM 31 F LIG 1 3.276 3.382 -2.351 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 5 13 BRANCH 10 32 ATOM 32 C LIG 1 -2.828 -0.547 -0.431 0.00 0.00 +0.058 C ATOM 33 C LIG 1 -2.604 0.798 -1.134 0.00 0.00 +0.026 C ATOM 34 C LIG 1 -3.936 1.504 -1.397 0.00 0.00 +0.085 C ATOM 35 N LIG 1 -4.765 1.685 -0.195 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 -4.983 0.396 0.479 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -3.697 -0.360 0.818 0.00 0.00 +0.026 C BRANCH 35 38 ATOM 38 C LIG 1 -4.220 2.731 0.688 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 -5.173 3.185 1.798 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 -6.513 3.676 1.270 0.00 0.00 +0.157 C BRANCH 40 41 ATOM 41 O LIG 1 -7.283 4.170 2.361 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 -8.136 4.457 1.994 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 10 32 TORSDOF 8