REMARK Name = BDB045262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.263 -0.610 -0.984 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.306 0.582 -1.732 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.678 -0.932 -0.262 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.091 -2.892 -0.012 0.00 0.00 +0.163 A ATOM 5 C LIG 1 3.473 -3.410 -1.269 0.00 0.00 +0.162 A ATOM 6 C LIG 1 2.793 -3.005 -2.425 0.00 0.00 +0.050 A ATOM 7 C LIG 1 1.747 -2.084 -2.338 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.386 -1.564 -1.094 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.035 -1.981 0.072 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 4.513 -4.308 -1.258 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 4.975 -4.797 -2.508 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.802 -3.349 1.068 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 3.593 -2.713 2.328 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 4.626 -3.240 3.324 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 5.973 -2.519 3.233 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.032 -3.696 1.458 0.00 0.00 +0.193 C ATOM 17 O LIG 1 6.519 -2.453 1.921 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 1.595 1.228 -2.082 0.00 0.00 +0.070 C ATOM 19 C LIG 1 2.025 2.234 -1.011 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.569 1.863 -3.473 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.887 1.439 -1.631 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -2.106 0.849 -2.348 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -3.349 1.739 -2.266 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -4.128 1.396 -3.548 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -3.279 0.502 -4.357 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -3.548 -0.463 -4.157 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.915 0.708 -3.849 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -4.115 1.489 -1.055 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -4.539 0.575 -0.950 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -3.883 2.215 0.097 0.00 0.00 +0.214 C ATOM 31 O LIG 1 -3.148 3.195 0.135 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.633 1.664 1.298 0.00 0.00 +0.099 C BRANCH 32 33 ATOM 33 C LIG 1 -4.454 2.496 2.575 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -4.997 1.744 3.793 0.00 0.00 +0.032 C ATOM 35 C LIG 1 -4.806 2.554 5.076 0.00 0.00 +0.160 C ATOM 36 O LIG 1 -4.781 3.966 4.864 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -5.649 4.380 3.816 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -5.136 3.874 2.470 0.00 0.00 +0.032 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13