REMARK Name = BDB043354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 0.584 0.683 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.376 1.063 0.958 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.528 1.957 0.504 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.599 1.292 -0.021 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.334 -0.758 1.313 0.00 0.00 +0.138 C ATOM 6 C LIG 1 0.713 -0.549 2.777 0.00 0.00 +0.034 C BRANCH 5 7 ATOM 7 N LIG 1 1.356 -1.432 0.481 0.00 0.00 -0.294 NA ATOM 8 H LIG 1 1.474 -2.393 0.821 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 2.706 -0.800 0.503 0.00 0.00 +0.164 C BRANCH 9 10 ATOM 10 C LIG 1 3.565 -1.482 1.582 0.00 0.00 +0.324 C ATOM 11 O LIG 1 3.389 -2.632 1.972 0.00 0.00 -0.249 OA BRANCH 10 12 ATOM 12 O LIG 1 4.522 -0.632 2.045 0.00 0.00 -0.464 OA BRANCH 12 14 ATOM 13 C LIG 1 4.738 -0.929 4.437 0.00 0.00 +0.048 C ATOM 14 C LIG 1 5.374 -1.150 3.077 0.00 0.00 +0.229 C ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 15 ATOM 15 C LIG 1 3.329 -1.010 -0.884 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 C LIG 1 4.625 -0.214 -1.074 0.00 0.00 +0.037 C BRANCH 16 17 ATOM 17 C LIG 1 5.133 -0.306 -2.492 0.00 0.00 -0.047 A ATOM 18 C LIG 1 6.050 -1.300 -2.860 0.00 0.00 +0.003 A ATOM 19 C LIG 1 6.510 -1.386 -4.175 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.054 -0.483 -5.135 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.136 0.504 -4.781 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.675 0.591 -3.467 0.00 0.00 +0.003 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -2.591 0.297 1.244 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 -3.531 1.041 2.228 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 -3.858 2.544 2.090 0.00 0.00 -0.009 C ATOM 26 C LIG 1 -4.289 3.010 0.701 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -4.860 4.432 0.736 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.206 5.329 1.788 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.789 4.882 2.119 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.756 3.454 2.672 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -3.296 -0.168 -0.073 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 O LIG 1 -3.183 0.842 -1.084 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 -2.235 0.933 -1.294 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -2.733 -1.507 -0.626 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 O LIG 1 -2.840 -2.515 0.378 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -2.344 -3.293 0.066 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -3.487 -1.950 -1.895 0.00 0.00 +0.037 C BRANCH 37 38 ATOM 38 C LIG 1 -3.010 -3.281 -2.513 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -3.862 -3.614 -3.740 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.532 -3.247 -2.906 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 23 31 ENDBRANCH 2 23 TORSDOF 18