REMARK Name = BDB025056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.934 -1.177 -0.325 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.634 -1.589 -0.677 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.529 -3.012 -1.053 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.668 -3.917 0.183 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.264 -3.337 -1.842 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.042 -2.889 -1.071 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.159 -1.427 -0.749 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.985 -0.651 -0.605 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.320 -1.053 -0.669 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.065 0.019 -0.467 0.00 0.00 +0.140 A ATOM 11 N LIG 1 -0.264 1.137 -0.298 0.00 0.00 -0.322 N ATOM 12 C LIG 1 1.058 0.711 -0.373 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.283 1.369 -0.278 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.445 0.591 -0.400 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.424 -0.801 -0.586 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.941 -1.832 -0.594 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.626 2.531 -0.045 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.726 2.852 1.458 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.184 4.298 1.746 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.124 5.204 0.512 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.868 4.636 -0.703 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.822 3.106 -0.807 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.582 4.356 2.345 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.487 3.582 2.084 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.754 5.399 3.189 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.969 5.965 3.307 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.320 0.337 0.817 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.002 -0.033 0.409 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.568 -0.003 -0.426 0.00 0.00 +0.183 C BRANCH 29 30 ATOM 30 C LIG 1 -3.195 -1.377 -0.782 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -2.942 -2.494 0.261 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -4.152 -2.777 1.144 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.371 -3.200 0.324 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.440 -2.531 -1.048 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.704 -1.198 -1.063 0.00 0.00 +0.006 C ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 O LIG 1 -2.962 0.409 0.876 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 -2.572 -0.220 1.507 0.00 0.00 +0.210 HD ENDBRANCH 29 36 ENDBRANCH 10 29 TORSDOF 7