REMARK Name = BDB025099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.402 0.350 -0.583 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.253 1.160 -0.609 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.417 2.609 -0.843 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.481 2.923 -2.343 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.358 3.429 -0.113 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.973 3.028 -0.563 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.795 1.538 -0.491 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.483 1.009 -0.436 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.713 1.683 -0.446 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.656 0.764 -0.380 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -1.104 -0.503 -0.316 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.270 -0.359 -0.357 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.332 -1.259 -0.333 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.631 -0.733 -0.414 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.900 0.643 -0.501 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.457 -0.851 -0.336 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.844 -1.761 -0.242 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.618 -2.658 -1.470 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.572 -3.865 -1.471 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.966 -4.335 -0.065 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.889 -4.019 0.968 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.618 -2.516 1.082 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.820 -3.529 -2.259 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.480 -2.509 -2.164 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.177 -4.511 -3.112 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.993 -4.179 -3.542 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.744 0.296 -0.860 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.538 1.060 -0.872 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -3.122 1.072 -0.352 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 -3.667 1.105 1.053 0.00 0.00 +0.071 A ATOM 31 N LIG 1 -4.445 0.073 1.450 0.00 0.00 -0.154 NA ATOM 32 N LIG 1 -4.953 0.045 2.715 0.00 0.00 -0.157 NA ATOM 33 C LIG 1 -4.667 1.050 3.567 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -3.860 2.117 3.220 0.00 0.00 +0.076 A ATOM 35 C LIG 1 -3.349 2.141 1.922 0.00 0.00 +0.039 A BRANCH 34 36 ATOM 36 C LIG 1 -3.583 3.212 4.198 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -2.280 3.603 4.201 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.870 2.869 5.485 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.311 4.333 3.943 0.00 0.00 -0.166 F ENDBRANCH 34 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7