REMARK Name = BDB025251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.157 -1.748 1.180 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.596 -0.883 0.224 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.474 0.000 -0.583 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.308 -0.811 -1.592 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.744 1.097 -1.374 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.604 1.672 -0.566 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.655 0.548 -0.266 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.256 0.723 -0.326 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.546 1.846 -0.660 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.728 1.525 -0.562 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.870 0.196 -0.192 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.399 -0.325 -0.016 0.00 0.00 +0.069 A ATOM 13 C LIG 1 0.885 -1.576 0.373 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.276 -1.740 0.440 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.170 -0.705 0.134 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.543 -2.494 1.936 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.134 -0.520 -0.027 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.390 -0.941 1.429 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.745 -1.635 1.577 0.00 0.00 +0.011 C ATOM 20 C LIG 1 -3.848 -2.822 0.607 0.00 0.00 -0.004 C ATOM 21 C LIG 1 -3.086 -4.115 1.025 0.00 0.00 +0.089 C ATOM 22 N LIG 1 -4.315 -4.569 1.703 0.00 0.00 -0.315 NA ATOM 23 H LIG 1 -4.512 -5.565 1.620 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -5.116 -3.697 0.822 0.00 0.00 +0.089 C ATOM 25 C LIG 1 -3.649 -2.375 -0.844 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -2.288 -1.699 -1.004 0.00 0.00 +0.026 C ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.141 -2.488 2.209 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.521 -1.650 1.232 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.859 2.490 -0.816 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -2.373 2.320 -2.249 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -1.384 3.931 -0.553 0.00 0.00 +0.154 C BRANCH 31 32 ATOM 32 N LIG 1 -2.486 4.859 -0.366 0.00 0.00 -0.269 N ATOM 33 N LIG 1 -3.041 5.477 -1.429 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -3.992 6.244 -0.884 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -4.046 6.112 0.514 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -5.107 6.905 1.563 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -3.059 5.209 0.824 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 5